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Compound Detail

CHEMBL5932426

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Cc1cccc2[nH]c(-c3nn(C(C)C)c4ncnc(N)c34)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5932426
Phase Preclinical
Structure Type MOL
InChI Key HEDDQUIXAAICJH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.45
ALogP
5
HBA
2
HBD
85.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6
MW 306.37
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.42 8.42 3.8 2
Unchecked
CHEMBL612545
 IC50 8.42 8.21 3.8 4
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.01 6.01 969.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.3 5.3 5020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 3.8 nM 8.42 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 3.8 nM 8.42 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 3.8 nM 8.42 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 7.3 nM 8.14 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 7.3 nM 8.14 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 7.3 nM 8.14 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 969.0 nM 6.01 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 5020.0 nM 5.3 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine