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Compound Detail

CHEMBL1784966

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CC(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784966
Phase Preclinical
Structure Type MOL
InChI Key BERSUAQTWMUYMU-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.34
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.57
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 C23H24N6O
MW 400.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 12 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.04 7.04 91.0 4
Unchecked
CHEMBL612545
 IC50 7.04 7.0063 91.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 91.0 nM 7.04 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 91.0 nM 7.04 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 91.0 nM 7.04 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 91.0 nM 7.04 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 91.0 nM 7.04 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 91.0 nM 7.04 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 100.0 nM 7.0 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 100.0 nM 7.0 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 100.0 nM 7.0 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 103.0 nM 6.99 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 103.0 nM 6.99 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 103.0 nM 6.99 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