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Compound Detail

CHEMBL4176100

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Cc1ccncc1-c1ccc(CN)s1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176100
Phase Preclinical
Structure Type MOL
InChI Key OCDZWKNOLDBYHZ-UHFFFAOYSA-N
Parent Compound CHEMBL4301431
Active Moiety CHEMBL4301431
9
Targets
9
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

204.3
MW (Da)
2.58
ALogP
3
HBA
1
HBD
38.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14Cl2N2S
MW 277.22
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.04

Activity Summary

IC50 9 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.66 6.66 220.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 6.07 6.07 850.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.42 5.42 3800.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.7 4.7 20000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.57 4.57 27000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.55 4.55 28000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.43 4.43 37000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.1 4.1 80000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 220.0 nM 6.66 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 2B6 IC50 = 850.0 nM 6.07 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2E1 IC50 = 2000.0 nM 5.7 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 1A2 IC50 = 3800.0 nM 5.42 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2D6 IC50 = 20000.0 nM 4.7 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 2C19 IC50 = 27000.0 nM 4.57 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2C9 IC50 = 28000.0 nM 4.55 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 29995408
Cytochrome P450 3A4 IC50 = 37000.0 nM 4.43 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 29995408
Cytochrome P450 2C8 IC50 = 80000.0 nM 4.1 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... 29995408

Literature References

PubMed DOI Target Context # Activities
29995408 10.1021/acs.jmedchem.8b00084 Unchecked 8
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2A6 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 1A2 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2B6 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2C8 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2C9 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2C19 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2D6 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2E1 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 3A4 1
29995408 10.1021/acs.jmedchem.8b00084 ADMET 1

Data from ChEMBL 36 via Core Engine