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Compound Detail

CHEMBL1785022

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COc1cc2ccccc2cc1-c1nn(C(C)C)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1785022
Phase Preclinical
Structure Type MOL
InChI Key XMTAJCWZZMFYID-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.82
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.62
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 C19H19N5O
MW 333.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

IC50 10 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.23 6.1771 591.0 7
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 6.06 6.0567 863.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 591.0 nM 6.23 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 591.0 nM 6.23 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 591.0 nM 6.23 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 600.0 nM 6.22 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 600.0 nM 6.22 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Calmodulin-domain protein kinase 1 IC50 = 863.0 nM 6.06 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 863.0 nM 6.06 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 863.0 nM 6.06 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Calmodulin-domain protein kinase 1 IC50 = 900.0 nM 6.05 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Unchecked IC50 = 900.0 nM 6.05 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

Data from ChEMBL 36 via Core Engine