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

CHEMBL1785018

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
COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1785018
Phase Preclinical
Structure Type MOL
InChI Key OROGNMYAIPBPKE-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
2.97
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.80
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 C16H19N5O
MW 297.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.99

Activity Summary

IC50 10 meas. best 8.3
Ki 3 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.6 8.35 2.5 2
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.3 8.3 5.0 3
Unchecked
CHEMBL612545
 IC50 8.3 7.9214 5.0 7
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.5 nM 8.6 Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc... 22369268
Calmodulin-domain protein kinase 1 IC50 = 5.0 nM 8.3 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 5.0 nM 8.3 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 5.0 nM 8.3 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 5.0 nM 8.3 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 5.0 nM 8.3 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked Ki = 8.0 nM 8.1 Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... 22369268
Unchecked IC50 = 17.0 nM 7.77 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 17.0 nM 7.77 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 17.0 nM 7.77 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 17.0 nM 7.77 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 17.0 nM 7.77 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src Ki = 650.0 nM 6.19 Inhibition of human SRC by radiometric assay 22369268

Literature References

PubMed DOI Target Context # Activities
22369268 10.1021/jm201725v Unchecked 2
21116453 10.1021/ml100096t Unchecked 1
21116453 10.1021/ml100096t Calmodulin-domain protein kinase 1 1
22369268 10.1021/jm201725v Proto-oncogene tyrosine-protein kinase Src 1
22369268 10.1021/jm201725v Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine