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Compound Detail

CHEMBL4169324

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Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169324
Phase Preclinical
Structure Type MOL
InChI Key MJCBCFDXXBMZFR-UHFFFAOYSA-N
Parent Compound CHEMBL4302985
Active Moiety CHEMBL4302985
8
Targets
8
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
3.06
ALogP
4
HBA
1
HBD
65.2
PSA (Ų)
0.76
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 C14H14Cl2N2O2
MW 313.18
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.23

Activity Summary

IC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.96 6.96 110.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 6.64 6.64 230.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.89 5.89 1300.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.85 5.85 1400.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.47 5.47 3400.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.44 5.44 3600.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.32 5.32 4800.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.62 4.62 24000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.65 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 110.0 nM 6.96 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 2B6 IC50 = 230.0 nM 6.64 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2E1 IC50 = 1300.0 nM 5.89 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 1A2 IC50 = 1400.0 nM 5.85 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2C19 IC50 = 3400.0 nM 5.47 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2D6 IC50 = 3600.0 nM 5.44 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 2C9 IC50 = 4800.0 nM 5.32 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 29995408
Cytochrome P450 3A4 IC50 = 24000.0 nM 4.62 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
29995408 10.1021/acs.jmedchem.8b00084 ADMET 1

Data from ChEMBL 36 via Core Engine