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

CHEMBL2324924

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
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324924
Phase Preclinical
Structure Type MOL
InChI Key VSJSIOZQNZPUAV-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
4.46
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27F3N6O
MW 532.57
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.63

Activity Summary

IC50 11 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.7 9.3975 0.2 8
Tyrosine-protein kinase ABL2
CHEMBL4014
 IC50 9.0 8.85 1.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.37 7.37 43.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 90.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 0.2 nM 9.7 Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.3 nM 9.52 Inhibition of Abl1 kinase Y253F mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.3 nM 9.52 Inhibition of Abl1 kinase M351T mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.3 nM 9.52 Inhibition of Abl1 kinase H396P mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.4 nM 9.4 Inhibition of Abl1 kinase T315I mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.5 nM 9.3 Inhibition of Abl1 kinase Q252H mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.6 nM 9.22 Inhibition of wild type Abl1 kinase (unknown origin) 23441572
Tyrosine-protein kinase ABL2 IC50 = 1.0 nM 9.0 Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572
Tyrosine-protein kinase ABL1 IC50 = 1.0 nM 9.0 Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572
Tyrosine-protein kinase ABL2 IC50 = 2.0 nM 8.7 Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572
Mitogen-activated protein kinase 14 IC50 = 43.0 nM 7.37 Inhibition of P38alpha (unknown origin) 23441572

Literature References

PubMed DOI Target Context # Activities
23441572 10.1021/jm400099d Tyrosine-protein kinase ABL1 8
23441572 10.1021/jm400099d Tyrosine-protein kinase ABL2 2
23441572 10.1021/jm400099d ADMET 1
23441572 10.1021/jm400099d Liver microsomes 1
23441572 10.1021/jm400099d Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine