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Compound Detail

CHEMBL1784971

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CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784971
Phase Preclinical
Structure Type MOL
InChI Key OYZYYVWBGXJDCM-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
4.27
ALogP
6
HBA
1
HBD
72.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6
MW 414.56
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.97

Activity Summary

IC50 15 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.03 7.03 93.0 4
Unchecked
CHEMBL612545
 IC50 7.03 7.0038 93.0 8
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.38 5.38 4200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 93.0 nM 7.03 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 93.0 nM 7.03 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 93.0 nM 7.03 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 93.0 nM 7.03 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 93.0 nM 7.03 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 93.0 nM 7.03 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... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 4200.0 nM 5.38 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 4200.0 nM 5.38 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 4200.0 nM 5.38 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 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