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Compound Detail

CHEMBL4165895

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Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165895
Phase Preclinical
Structure Type MOL
InChI Key IJHKEJHAJRUZLT-UHFFFAOYSA-N
Parent Compound CHEMBL4302636
Active Moiety CHEMBL4302636
8
Targets
8
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.86
ALogP
4
HBA
1
HBD
64.9
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 C15H16Cl3N3O
MW 360.67
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.42 6.42 380.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.36 5.36 4400.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.11 5.11 7800.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.92 4.92 12000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.89 4.89 13000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.55 4.55 28000.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.51 4.51 31000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.05 4.05 90000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 380.0 nM 6.42 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 1A2 IC50 = 4400.0 nM 5.36 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2B6 IC50 = 7800.0 nM 5.11 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2D6 IC50 = 12000.0 nM 4.92 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 2C19 IC50 = 13000.0 nM 4.89 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 2E1 IC50 = 31000.0 nM 4.51 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 3A4 IC50 = 90000.0 nM 4.05 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