Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1784970

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784970
Phase Preclinical
Structure Type MOL
InChI Key HMRUGEAVJFRORJ-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.88
ALogP
6
HBA
1
HBD
72.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6
MW 400.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

IC50 12 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.8 6.7388 160.0 8
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.57 6.57 269.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 160.0 nM 6.8 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 160.0 nM 6.8 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 160.0 nM 6.8 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 163.0 nM 6.79 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 163.0 nM 6.79 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 163.0 nM 6.79 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 270.0 nM 6.57 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 269.0 nM 6.57 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 270.0 nM 6.57 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 269.0 nM 6.57 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 270.0 nM 6.57 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 269.0 nM 6.57 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
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