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

CHEMBL1785020

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
COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1785020
Phase Preclinical
Structure Type MOL
InChI Key YTSDNPLOCDVGNB-UHFFFAOYSA-N
5
Targets
23
Activities
2
Assay Types
0
PK Parameters
11
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 -0.79

Activity Summary

IC50 19 meas. best 8.3
Ki 4 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.62 8.57 2.4 2
Unchecked
CHEMBL612545
 IC50 8.3 8.2771 5.0 7
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.22 8.22 6.0 3
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.43 6.43 375.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.24 6.1425 576.0 4
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 6.12 6.12 750.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 6.11 6.11 770.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.09 6.09 820.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.4 nM 8.62 Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... 22369268
Unchecked Ki = 3.0 nM 8.52 Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc... 22369268
Unchecked IC50 = 5.0 nM 8.3 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked 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 IC50 = 5.0 nM 8.3 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 6.0 nM 8.22 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 6.0 nM 8.22 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 6.0 nM 8.22 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase HCK IC50 = 375.0 nM 6.43 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase HCK IC50 = 375.0 nM 6.43 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 576.0 nM 6.24 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 Ki = 750.0 nM 6.12 Inhibition of human ABL by radiometric assay 22369268
Proto-oncogene tyrosine-protein kinase Src IC50 = 770.0 nM 6.11 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 770.0 nM 6.11 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 770.0 nM 6.11 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Proto-oncogene tyrosine-protein kinase Src Ki = 770.0 nM 6.11 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
21116453 10.1021/ml100096t Proto-oncogene tyrosine-protein kinase Src 1
21116453 10.1021/ml100096t Tyrosine-protein kinase ABL1 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
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