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

CHEMBL1213120

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
CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213120
Phase Preclinical
Structure Type MOL
InChI Key HFGDXJQGICLTIE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
2.09
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.67
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 C16H15N5O
MW 293.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.1 8.1 8.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.68 7.68 21.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.47 7.47 34.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.16 7.16 69.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.15 6.79 71.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.5 6.5 316.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 8.0 nM 8.1 Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a... 26562217
Tyrosine-protein kinase ABL1 IC50 = 8.0 nM 8.1 Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos... 26562217
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 21.0 nM 7.68 Inhibition of p110delta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 34.0 nM 7.47 Inhibition of p110alpha 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 69.0 nM 7.16 Inhibition of p110gamma 20081827
NON-PROTEIN TARGET IC50 = 71.0 nM 7.15 Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ... 26562217
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 316.0 nM 6.5 Inhibition of p110beta 20081827
NON-PROTEIN TARGET IC50 = 373.0 nM 6.43 Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs... 26562217

Literature References

PubMed DOI Target Context # Activities
26562217 10.1021/acs.jmedchem.5b01125 Bcr/Abl fusion protein 4
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase ABL1 2
26562217 10.1021/acs.jmedchem.5b01125 NON-PROTEIN TARGET 2
26562217 10.1021/acs.jmedchem.5b01125 ADMET 2
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26562217 10.1021/acs.jmedchem.5b01125 Unchecked 1
26562217 10.1021/acs.jmedchem.5b01125 BaF3 1

Data from ChEMBL 36 via Core Engine