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Compound Detail

CHEMBL5918917

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Cc1ccc(C(F)(F)F)cc1COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5918917
Phase Preclinical
Structure Type MOL
InChI Key GVDYJBFFYVHNPA-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.5
MW (Da)
6.72
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24F3N5O
MW 491.52
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.10

Activity Summary

IC50 8 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.28 7.28 52.2 2
Unchecked
CHEMBL612545
 IC50 7.28 6.3125 52.2 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.71 6.71 197.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.97 5.97 1073.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 52.2 nM 7.28 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 52.2 nM 7.28 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 52.2 nM 7.28 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 197.0 nM 6.71 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1032.0 nM 5.99 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 1032.0 nM 5.99 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1032.0 nM 5.99 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 1073.0 nM 5.97 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine