Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4173088

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccncc1C#CCN.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173088
Phase Preclinical
Structure Type MOL
InChI Key IHTLLEUHSRGWGV-UHFFFAOYSA-N
Parent Compound CHEMBL4301927
Active Moiety CHEMBL4301927
9
Targets
9
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

146.2
MW (Da)
0.70
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12Cl2N2
MW 219.12
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.22

Activity Summary

IC50 9 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 7.26 7.26 55.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.62 5.62 2400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.25 5.25 5600.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.1 5.1 8000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.07 5.07 8600.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.96 4.96 11000.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.72 4.72 19000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.7 4.7 20000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.14 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 55.0 nM 7.26 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 2D6 IC50 = 2400.0 nM 5.62 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 3A4 IC50 = 5600.0 nM 5.25 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 29995408
Cytochrome P450 2C19 IC50 = 8000.0 nM 5.1 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2C8 IC50 = 8600.0 nM 5.07 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... 29995408
Cytochrome P450 1A2 IC50 = 11000.0 nM 4.96 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2E1 IC50 = 19000.0 nM 4.72 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 2B6 IC50 = 20000.0 nM 4.7 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 29995408
Cytochrome P450 2C9 IC50 = 36000.0 nM 4.44 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
29995408 10.1021/acs.jmedchem.8b00084 ADMET 1

Data from ChEMBL 36 via Core Engine