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Compound Detail

CHEMBL1784963

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Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784963
Phase Preclinical
Structure Type MOL
InChI Key LXVCVZIBEYVACX-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
4.66
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.58
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 C22H23N5
MW 357.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

IC50 11 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.02 6.01 946.0 4
Unchecked
CHEMBL612545
 IC50 6.02 5.7314 946.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 946.0 nM 6.02 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 946.0 nM 6.02 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 946.0 nM 6.02 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 1000.0 nM 6.0 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 1000.0 nM 6.0 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 1000.0 nM 6.0 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 2416.0 nM 5.62 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 2400.0 nM 5.62 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 2416.0 nM 5.62 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 2400.0 nM 5.62 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 2416.0 nM 5.62 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