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Compound Detail

CHEMBL4168669

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Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168669
Phase Preclinical
Structure Type MOL
InChI Key LMYDMIZXQHWMQE-UHFFFAOYSA-N
Parent Compound CHEMBL4300788
Active Moiety CHEMBL4300788
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 -1.02

Activity Summary

IC50 8 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2B6
CHEMBL4729
 IC50 7.14 7.14 73.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.8 6.8 160.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.7 6.7 200.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.85 5.85 1400.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.51 5.51 3100.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.42 5.42 3800.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.36 5.36 4400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2B6 IC50 = 73.0 nM 7.14 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2A6 IC50 = 160.0 nM 6.8 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 1A2 IC50 = 200.0 nM 6.7 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2C19 IC50 = 1400.0 nM 5.85 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2E1 IC50 = 3100.0 nM 5.51 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 2C8 IC50 = 3800.0 nM 5.42 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... 29995408
Cytochrome P450 2C9 IC50 = 4400.0 nM 5.36 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 29995408
Cytochrome P450 3A4 IC50 = 7000.0 nM 5.16 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 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