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Compound Detail

CHEMBL1785014

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CC(C)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1785014
Phase Preclinical
Structure Type MOL
InChI Key GZTMFOCEFPOHGW-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.78
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.80
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 C17H21N5
MW 295.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.99

Activity Summary

IC50 16 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.85 7.85 14.0 3
Unchecked
CHEMBL612545
 IC50 7.85 7.4071 14.0 7
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.7 6.7 200.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.66 6.66 220.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 14.0 nM 7.85 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 14.0 nM 7.85 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 14.0 nM 7.85 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 14.0 nM 7.85 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 14.0 nM 7.85 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 59.0 nM 7.23 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 59.0 nM 7.23 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 59.0 nM 7.23 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 59.0 nM 7.23 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 59.0 nM 7.23 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 200.0 nM 6.7 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 200.0 nM 6.7 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 200.0 nM 6.7 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 220.0 nM 6.66 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 220.0 nM 6.66 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 220.0 nM 6.66 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -

Literature References

PubMed DOI Target Context # Activities
21116453 10.1021/ml100096t Unchecked 1
21116453 10.1021/ml100096t Calmodulin-domain protein kinase 1 1
21116453 10.1021/ml100096t Proto-oncogene tyrosine-protein kinase Src 1
21116453 10.1021/ml100096t Tyrosine-protein kinase ABL1 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