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Compound Detail

CHEMBL3735207

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CC(C)n1nc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3735207
Phase Preclinical
Structure Type MOL
InChI Key AUCLAHKYXYWIBN-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
4.66
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19F3N6O
MW 464.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.60

Activity Summary

IC50 4 meas. best 8.96
EC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.96 8.925 1.1 2
Bcr/Abl fusion protein
CHEMBL2096618
 EC50 8.52 8.06 3.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.05 7.925 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 1.1 nM 8.96 Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a... 26562217
Tyrosine-protein kinase ABL1 IC50 = 1.3 nM 8.89 Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos... 26562217
Bcr/Abl fusion protein EC50 = 3.0 nM 8.52 Inhibition of wild-type Bcr-Abl autophosphorylation (unknown origin) expressed i... 26562217
NON-PROTEIN TARGET IC50 = 9.0 nM 8.05 Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs... 26562217
NON-PROTEIN TARGET IC50 = 16.0 nM 7.8 Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ... 26562217
Bcr/Abl fusion protein EC50 = 25.0 nM 7.6 Inhibition of Bcr-Abl T315I mutant (unknown origin) autophosphorylation expresse... 26562217

Literature References

PubMed DOI Target Context # Activities
26562217 10.1021/acs.jmedchem.5b01125 Bcr/Abl fusion protein 8
26562217 10.1021/acs.jmedchem.5b01125 NON-PROTEIN TARGET 3
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase ABL1 2
26562217 10.1021/acs.jmedchem.5b01125 ADMET 2
26562217 10.1021/acs.jmedchem.5b01125 Unchecked 1
26562217 10.1021/acs.jmedchem.5b01125 BaF3 1

Data from ChEMBL 36 via Core Engine