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

CHEMBL4170930

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
Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170930
Phase Preclinical
Structure Type MOL
InChI Key MIMFPXHSEXWCLP-UHFFFAOYSA-N
Parent Compound CHEMBL4299814
Active Moiety CHEMBL4299814
7
Targets
8
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
1.45
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14Cl3N3
MW 318.63
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.44

Activity Summary

IC50 8 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.23 6.23 590.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.85 4.85 14000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.51 4.51 31000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.51 4.51 31000.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.35 4.35 45000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.32 4.32 48000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.04 4.04 92000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 590.0 nM 6.23 Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... 29995408
Cytochrome P450 2D6 IC50 = 14000.0 nM 4.85 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 29995408
Cytochrome P450 1A2 IC50 = 31000.0 nM 4.51 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... 29995408
Cytochrome P450 2C19 IC50 = 31000.0 nM 4.51 Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... 29995408
Cytochrome P450 2E1 IC50 = 45000.0 nM 4.35 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 29995408
Cytochrome P450 2C9 IC50 = 48000.0 nM 4.32 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 29995408
Cytochrome P450 3A4 IC50 = 92000.0 nM 4.04 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 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