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Compound Detail

CHEMBL4160749

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Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160749
Phase Preclinical
Structure Type MOL
InChI Key PQQMAFNMWIPSME-UHFFFAOYSA-N
Parent Compound CHEMBL4302910
Active Moiety CHEMBL4302910
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.53
ALogP
4
HBA
1
HBD
52.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14Cl2N2OS
MW 329.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.43

Activity Summary

IC50 8 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2B6
CHEMBL4729
 IC50 7.21 7.21 62.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 7.12 7.12 76.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.57 6.57 270.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.09 6.09 810.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.32 5.32 4800.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.28 5.28 5200.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.26 5.26 5500.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2B6 IC50 = 62.0 nM 7.21 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2A6 IC50 = 76.0 nM 7.12 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 1A2 IC50 = 270.0 nM 6.57 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2C19 IC50 = 810.0 nM 6.09 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2C8 IC50 = 4800.0 nM 5.32 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... 29995408
Cytochrome P450 3A4 IC50 = 5200.0 nM 5.28 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 29995408
Cytochrome P450 2E1 IC50 = 5500.0 nM 5.26 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 2C9 IC50 = 6100.0 nM 5.21 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 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

Data from ChEMBL 36 via Core Engine