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Compound Detail

CHEMBL4169721

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CCCc1ccncc1-c1ccc(CN)o1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169721
Phase Preclinical
Structure Type MOL
InChI Key ZDDOVGKCOXUEIE-UHFFFAOYSA-N
Parent Compound CHEMBL4301767
Active Moiety CHEMBL4301767
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

216.3
MW (Da)
2.75
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18Cl2N2O
MW 289.21
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.47

Activity Summary

IC50 9 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.85 6.85 140.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 6.58 6.58 260.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.43 6.43 370.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 6.43 6.43 370.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.77 5.77 1700.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.72 5.72 1900.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.7 5.7 2000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.31 5.31 4900.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 140.0 nM 6.85 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 2C8 IC50 = 260.0 nM 6.58 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... 29995408
Cytochrome P450 1A2 IC50 = 370.0 nM 6.43 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2B6 IC50 = 370.0 nM 6.43 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2D6 IC50 = 1700.0 nM 5.77 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 2E1 IC50 = 1900.0 nM 5.72 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 2C19 IC50 = 2000.0 nM 5.7 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 3A4 IC50 = 4900.0 nM 5.31 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 29995408
Cytochrome P450 2C9 IC50 = 19000.0 nM 4.72 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