Query Molecule Profile Results

Molecule: 2

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Bioactive Database Search Results

Bioactive	TanSim	Source	ActClass	Action	LitRef	Annotations
	1.000	CBNK2005	bioactive	Known Drug - Indications/Usage: Antimalarial agent (1)	NA	CBNKID: 1387 MOLNAME: mefloquine SOLUBILITY: DMSO CAS: 33433-59-9 VENDOR: MicroSource 1503070 NINDS 1503070
	1.000	CMCR2004	Antimalarial	Antimalarial	(2) L.H. Schmidt et al., Antimicrob. Ag. Chemother., 1978, 13, 1011.	ChemicalName: MEFLOQUINE LogP: 3.85 CommericalSource: Walter Reed Army Inst.; Hoffmann-LaRoche (Lariam) pKa: NA CAS: 53230-10-7
	0.424	CMCR2004	Antimalarial	Antimalarial	(1) Clin. Pharmacol. Ther., 1985, 37, 94.	ChemicalName: ENPIROLINE LogP: 4.28 CommericalSource: Walter Reed Army Inst. pKa: NA CAS: 66364-73-6
	1.000	MCSR2004	Bioactive Standard	Therap cat: antimalarial	NULL	MOLNAME: MEFLOQUINE SN: 538977435 ID: 01503070
	1.000	MCSRBASC	Bioactive	antimalarial	NULL	MOLNAME: MEFLOQUINE ID: 01503070 CAS: 53230-10-7
	1.000	MDDR2004	Antimalarial	NULL	NULL	ChemicalName: MEFLOQUINE HYDROCHLORIDE TestingPhase: Launched CommericalSource: Chugai Roche Walter Reed Army Institute PatentNumber: NA CAS: 53230-10-7
	0.439	MDDR2004	Antimycobacterial	NULL	NULL	ChemicalName: RTI-1164-1-1 TestingPhase: Biological Testing CommericalSource: Research Triangle Institute PatentNumber: NA CAS: NA
	0.439	MDDR2004	Antimycobacterial	NULL	NULL	ChemicalName: RTI-1165-2-1 TestingPhase: Biological Testing CommericalSource: Research Triangle Institute PatentNumber: NA CAS: NA
	0.439	MDDR2004	Antimycobacterial	NULL	NULL	ChemicalName: RTI-1171-1-2 TestingPhase: Biological Testing CommericalSource: Research Triangle Institute PatentNumber: NA CAS: NA
	0.439	MDDR2004	Antimycobacterial	ACTION - Antimycobacterial agent, a phenanthrene analogue in which the bistrifluoromethylquinoline moiety of mefloquine is replaced by a bistrifluoromethylphenanthrene; it shows 4-16-fold higher poten	Inderlied, C.B. et al. 41st Intersci Conf Antimicrob Agents Chemother (Dec 16-19, Chicago) 2001, Abst F-1698.	ChemicalName: RTI-1170-1-1 TestingPhase: Biological Testing CommericalSource: Research Triangle Institute PatentNumber: NA CAS: NA

Toxicity Database Search Results

ToxicMol	TanSim	Source	ActClass	Action	LitRef	Annotations
	0.577	NCIC2004	No growth inhibition activity on 9 NCI Panels No cytotoxic activity on 9 NCI Panels No cytostatic activity on 9 NCI Panels	NA	NA	MOLNAME: 322661
	0.439	NCIC2004	No growth inhibition activity on 9 NCI Panels No cytotoxic activity on 9 NCI Panels No cytostatic activity on 9 NCI Panels	NA	NA	MOLNAME: 140364
	0.439	NCIC2004	No growth inhibition activity on 9 NCI Panels No cytotoxic activity on 9 NCI Panels No cytostatic activity on 9 NCI Panels	NA	NA	MOLNAME: 305819
	0.424	NCIC2004	No growth inhibition activity on 9 NCI Panels No cytotoxic activity on 9 NCI Panels No cytostatic activity on 9 NCI Panels	NA	NA	MOLNAME: 305800
	0.418	NCIC2004	Sub-micromolar growth inbihition activity on 1 NCI Panel(s) No cytotoxic activity on 9 NCI Panels No cytostatic activity on 9 NCI Panels	Leukemia_GI_Mean: 6.09 (0.58,6)	NA	MOLNAME: 13480
	0.404	NCIC2004	No growth inhibition activity on 9 NCI Panels No cytotoxic activity on 9 NCI Panels No cytostatic activity on 9 NCI Panels	NA	NA	MOLNAME: 13316

Available Compounds Database Search

Available	SimTan	Source	Category	SuppID	PlateID	Well	Annotations
	1.000	BASC	ScreenEntirePlates	AB-00131251:BATCH-01	01837MS	E07	COMPANY: Bay Area Screening Center INFO: Microsource 96 well plate
	0.408	MAYB	CherryPickable	KM 09512	NA	NA	COMPANY: Maybridge COLLECTION: Screening Set MOLNAME: 2,8-di(trifluoromethyl)quinolin-4-ol ACDREF: MFCD00075091
	1.000	MCSR	CherryPickable	01503070	NA	NA	COMPANY: Microsource MOLNAME: MEFLOQUINE SN: 538977435
	0.408	TCRS	CherryPickable	TRE0000370	NA	NA	COMPANY: Tocris COLLECTION: Screening Set MW: 281.16 PURITY: 90 SHIPWIN: 10

ADME Profiler (v1.5) Results

Probe

ADME Score Reflects the weighted contribution of all the ADME models except BBB; a molecule with a low score is more likely to be orally bioavailable and less toxic

Lip. Viols.

REOS Flags

Int. Perm. Intestinal Permeability Model

ADMET Aq. Sol.

TETKO Aq. Sol.

BBB Model Blood Brain Barrier Penetration Model

Plasma Protein Binding

CYP 2D6 Inh.

Hep Tox

Oprea Viols.

Ghose Viols.

S.F. Flags Suspect Feature Flag

1.0 NONE

Good Passive Int. Perm.

Very Low Solubility:(LogSw =-6.31 mol/L)

Low Solubility:(LogSw =-5.90 mol/L)

High BBB Penetration: (LogBBB =0.47)

Moderate Plasma Protein Binding (>=90%)

Unlikely CYP2D6 Inh: (P=0.16)

Unlikely Hep. Toxin: (P=0.48)

NONE

ADME Model Information

Lipinski Violations: (1) MW > 500, (2) Num_H_Accs > 10, (3) Num_H_Donors > 5, (4) AlogP > 6; (ref: Lipinski et al, Advanced Drug Delivery Reviews 46, 2001, 3–26)
REOS Features: Structures deemed inappropriate for HTS; (ref: Rishton, Drug Discovery Today, 2, 9, Sept 1997; M. Hann et al. J. Chem. Inf. Comput. Sci. 39, 1999, 897–902.; Walters et al, Advanced Drug Delivery Reviews 54, 2002, 255–271; consultations with Medicinal Chemists)
Intestinal Permeability Model (%Abs): (a) 0 = Very Low Absorption; (b) 1 = Low Absorption; (c) 2 = Moderately absorbed; (d) 3 = Well absorbed (>90%); (ref: Egan et al, J. Med. Chem. 2000,43, 3867–3877; Egan, W.J., Lauri, G., Adv. Drug Del. Rev., 54, 273, 2001)
ADMET Solubility Model (Log mol/L): (a) 0 = Extremely Low Solubility (<-8.0); (b) 1 = Very Low Solubility (-8.0 – -6.0); (c) 2 = Low Solubility (-6.0 – -4.0); (d) 3 = Moderate Solubility (-4.0 – -2.0); (e) 4 = Optimal Solubility (-2.0 – 0.0); (f) 5 = Very Soluble (>0.0); (g) 6 = Undefined; (ref: Cheng, A. and Merz, Jr., K. "Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships," J. Med. Chem. 2003, 46, 3572–3580).
TETKO Solubility Model (Log mol/L): (a) 0 = Extremely Low Solubility (<-8.0); (b) 1 = Very Low Solubility (-8.0 – -6.0); (c) 2 = Low Solubility (-6.0 – -4.0); (d) 3 = Moderate Solubility (-4.0 – -2.0), (e) 4 = Optimal Solubility (-2.0 – 0.0); (f) 5 = Very Soluble (>0.0); (ref: Scitegic's Pipeline Pilot model based on Tetko et al.,J Chem Inf. Comput. Sci, 2001, 41, 1488–1493, "Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices)
Blood Brain Barrier (BBB) Permation: (a) 0 = Undefined; (b) 1 = Outside Confidence Range; (c) 2 = Low Permation (Blood:Brain > 0.3); (d) 3 = Medium Permation (Blood:Brain 0.3 > 1:1); (e) 4 = High Permeation Brain:Blood 1:1 > 5:1); (f) 5 = Very High Permation (Blood:Brain > 5:1); (ref: Accelrys Proprietary model);
Plasma Protein Binding (PPB): (a) 0 = <90%; (b) 1 = >=90%, (c) 2 = >95%; (ref: Dixon, S.L. and Merz, K.M.M., Jr. "One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation," J. Med. Chem., 2001, 44, 3795–3809.)
CYP 2D6 Inhibition: (a) 0 = Non-Inhibitor; (b) 1 = Inhibitor; (ref: Dixon, S.L., Villar, H.O., J. Comput. Aided Mol. Design, 13, 533 (1999).; Susnow, R.G., Dixon, SL, "Use of robust classification techniques for the prediction of human cytochrome P450 2D6 inhibition," J. Chem. Inf. Comput. Sci., 2003, 43, 1308–1315)
Hepatotoxicity: (a) 0 = Not Toxic; (b) 1 = Toxic; (ref: Dixon, SL; Villar, H.O., J. Comput. Aided Mol. Design, 13, 533 (1999); Cheng, A. and Dixon, SL In silico models for the prediction of dose-dependent human hepatotoxicity, J. Comput. Aided Mol. Design, 17, 811–823. (2003));
Ghose Violations: (1) -0.4 <= AlogP <= 5.6, (2) 160 <= MW <= 480, (3) 40 <= MR <= 130, (4) 20 <= Num_Atoms <= 70; (ref: A.K. Ghose et al, J. Comb. Chem. 1, 1999, 55–67)
Oprea Violations: (1) Num_H_Donors > 2, (2) 2 <= Num_H_Accs <= 9, (3) 2 <= Num_RBs <= 8, (4) 1 <= Num_Rings <= 4; (ref: Oprea, Journal of Computer-Aided Molecular Design, 14: 251–264, 2000)
Suspect Substructure Violations: Compounds gleamed from medicinal chemistry literature that are known to be problematic for developing drug candidates