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Compound Detail

CHEMBL4161400

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Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161400
Phase Preclinical
Structure Type MOL
InChI Key ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Parent Compound CHEMBL4301972
Active Moiety CHEMBL4301972
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
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 -0.82

Activity Summary

IC50 9 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2B6
CHEMBL4729
 IC50 6.92 6.92 120.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.58 6.58 260.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.54 6.54 290.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.66 5.66 2200.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.52 5.52 3000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.27 5.27 5400.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.03 5.03 9400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2B6 IC50 = 120.0 nM 6.92 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 1A2 IC50 = 260.0 nM 6.58 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2A6 IC50 = 290.0 nM 6.54 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 2C9 IC50 = 2000.0 nM 5.7 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 29995408
Cytochrome P450 2C19 IC50 = 2200.0 nM 5.66 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2D6 IC50 = 3000.0 nM 5.52 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 2C8 IC50 = 5400.0 nM 5.27 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... 29995408
Cytochrome P450 2E1 IC50 = 9400.0 nM 5.03 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 3A4 IC50 = 29000.0 nM 4.54 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