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Compound Detail

CHEMBL1785026

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CC(C)n1nc(-c2cccc(Cc3ccccc3)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1785026
Phase Preclinical
Structure Type MOL
InChI Key PFDOYRBDNTWQJP-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.25
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5
MW 343.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.5 6.4933 320.0 3
Unchecked
CHEMBL612545
 IC50 6.5 6.065 320.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 320.0 nM 6.5 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Unchecked IC50 = 320.0 nM 6.5 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Calmodulin-domain protein kinase 1 IC50 = 322.0 nM 6.49 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 322.0 nM 6.49 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 322.0 nM 6.49 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1402.0 nM 5.85 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 1402.0 nM 5.85 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1400.0 nM 5.85 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 1402.0 nM 5.85 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Literature References

PubMed DOI Target Context # Activities
21116453 10.1021/ml100096t Unchecked 1
21116453 10.1021/ml100096t Calmodulin-domain protein kinase 1 1

Data from ChEMBL 36 via Core Engine