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Compound Detail

CHEMBL4172417

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Cc1ccncc1-c1ccc(CN)o1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172417
Phase Preclinical
Structure Type MOL
InChI Key NYFSUUCVQJLVSH-UHFFFAOYSA-N
Parent Compound CHEMBL4301928
Active Moiety CHEMBL4301928
9
Targets
9
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

188.2
MW (Da)
2.11
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14Cl2N2O
MW 261.15
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.76

Activity Summary

IC50 9 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.41 6.41 390.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.64 5.64 2300.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.24 5.24 5800.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.92 4.92 12000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.68 4.68 21000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.54 4.54 29000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.47 4.47 34000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.44 4.44 36000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.1 4.1 79000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.35 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 390.0 nM 6.41 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 1A2 IC50 = 2300.0 nM 5.64 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2B6 IC50 = 5800.0 nM 5.24 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2E1 IC50 = 12000.0 nM 4.92 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 2D6 IC50 = 21000.0 nM 4.68 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 3A4 IC50 = 29000.0 nM 4.54 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 29995408
Cytochrome P450 2C19 IC50 = 34000.0 nM 4.47 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2C9 IC50 = 36000.0 nM 4.44 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 29995408
Cytochrome P450 2C8 IC50 = 79000.0 nM 4.1 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... 29995408

Literature References

PubMed DOI Target Context # Activities
29995408 10.1021/acs.jmedchem.8b00084 Unchecked 8
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 1A2 1
29995408 10.1021/acs.jmedchem.8b00084 Cytochrome P450 2A6 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