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Compound Detail

CHEMBL5983391

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Cc1ccc(C)c(COc2ccc3cc(-c4nn(C(C)C)c5ncnc(N)c45)ccc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5983391
Phase Preclinical
Structure Type MOL
InChI Key RYTHFKJTOHUIJB-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
6.01
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N5O
MW 437.55
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.98

Activity Summary

IC50 8 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.86 6.86 137.0 2
Unchecked
CHEMBL612545
 IC50 6.86 6.065 137.0 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.05 6.05 883.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.77 5.77 1701.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 137.0 nM 6.86 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 137.0 nM 6.86 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 137.0 nM 6.86 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 883.0 nM 6.05 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1586.0 nM 5.8 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 1586.0 nM 5.8 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1586.0 nM 5.8 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 1701.0 nM 5.77 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine