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Compound Detail

CHEMBL1231370

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CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1231370
Phase Preclinical
Structure Type MOL
InChI Key QFGDRGRJMYSRIW-UHFFFAOYSA-N
5
Targets
20
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.73
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.62
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 C19H19N5
MW 317.40
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 20 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.99 6.915 103.0 4
Unchecked
CHEMBL612545
 IC50 6.89 6.8413 128.0 8
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 5.86 5.86 1382.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.1 5.1 7900.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.06 5.06 8800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 103.0 nM 6.99 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 130.0 nM 6.89 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 128.0 nM 6.89 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 128.0 nM 6.89 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 130.0 nM 6.89 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 128.0 nM 6.89 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 147.0 nM 6.83 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 147.0 nM 6.83 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 147.0 nM 6.83 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 150.0 nM 6.82 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 150.0 nM 6.82 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Tyrosine-protein kinase HCK IC50 = 1382.0 nM 5.86 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase HCK IC50 = 1382.0 nM 5.86 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 7900.0 nM 5.1 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 7900.0 nM 5.1 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 7900.0 nM 5.1 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 8800.0 nM 5.06 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 8800.0 nM 5.06 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 8800.0 nM 5.06 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -

Literature References

PubMed DOI Target Context # Activities
21116453 10.1021/ml100096t Cryptosporidium parvum 2
21116453 10.1021/ml100096t Calmodulin-domain protein kinase 1 1
21116453 10.1021/ml100096t Unchecked 1
21116453 10.1021/ml100096t Toxoplasma gondii 1
21116453 10.1021/ml100096t SF-539 1
21116453 10.1021/ml100096t ADMET 1
21116453 10.1021/ml100096t HL-60 1
21116453 10.1021/ml100096t HCC 2998 1

Data from ChEMBL 36 via Core Engine