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Compound Detail

CHEMBL1785021

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CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1785021
Phase Preclinical
Structure Type MOL
InChI Key MJOCJDMQRCJQJF-UHFFFAOYSA-N
5
Targets
23
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.21
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O
MW 347.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

IC50 19 meas. best 8.3
Ki 4 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.6 8.42 2.5 2
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.3 8.3 5.0 3
Unchecked
CHEMBL612545
 IC50 8.3 8.0286 5.0 7
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.7 6.59 200.0 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 6.7 6.7 200.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.66 6.66 218.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 5.8 5.8 1600.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.77 5.77 1700.0 3

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 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... -
Calmodulin-domain protein kinase 1 IC50 = 5.0 nM 8.3 Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK... 21116453
Unchecked Ki = 5.7 nM 8.24 Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... 22369268
Unchecked IC50 = 12.0 nM 7.92 Inhibition of Cryptosporidium parvum recombinant N-terminal hexahistidine tagged... 21116453
Unchecked IC50 = 12.0 nM 7.92 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 12.0 nM 7.92 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 12.0 nM 7.92 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Unchecked IC50 = 12.0 nM 7.92 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 200.0 nM 6.7 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src Ki = 200.0 nM 6.7 Inhibition of human SRC by radiometric assay 22369268
Proto-oncogene tyrosine-protein kinase Src IC50 = 200.0 nM 6.7 KinaseGlo Assay: Kinase phosphorylation reactions were performed in a buffered m... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 200.0 nM 6.7 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase HCK IC50 = 218.0 nM 6.66 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase HCK IC50 = 218.0 nM 6.66 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 549.0 nM 6.26 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 Ki = 1600.0 nM 5.8 Inhibition of human ABL 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