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

CHEMBL593698

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
CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593698
Phase Preclinical
Structure Type MOL
InChI Key MNKJDIFJOOLBQY-NXVVXOECSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

319.3
MW (Da)
2.62
ALogP
4
HBA
3
HBD
87.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O3
MW 319.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.26

Activity Summary

IC50 10 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 8.12 8.12 7.5 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 IC50 7.3 6.2 50.0 2
PC-3
CHEMBL390
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.7 5.7 2000.0 1
Huh-7
CHEMBL614039
 IC50 5.7 5.7 2000.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 5.6 5.6 2500.0 1
Caco-2
CHEMBL614058
 IC50 5.3 5.3 5000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 7.5 nM 8.12 Inhibition of porcine brain GSK3alpha/beta assessed as [gamma-33P]ATP incorporat... 19665384
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 18.0 nM 7.75 Inhibition of GST-fused CDK5/p25 expressed in Escherichia coli assessed as [gamm... 19665384
Unchecked IC50 = 50.0 nM 7.3 Inhibition of Marthasterias glacialis CDK1/cyclin-B assessed as [gamma-33P]ATP i... 19665384
Huh-7 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HuH7 cells after 72 hrs by imaging anal... 19665384
HCT-116 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HCT116 cells after 72 hrs by imaging an... 19665384
PC-3 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human PC3 cells after 72 hrs by imaging analy... 19665384
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 2500.0 nM 5.6 Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli ass... 19665384
Caco-2 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human Caco-2 cells after 72 hrs by imaging an... 19665384
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of porcine brain CK1 assessed as [gamma-33P]ATP incorporation after 1... 19665384
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Antiproliferative activity against human NCI/ADR cells after 72 hrs by imaging a... 19665384

Literature References

PubMed DOI Target Context # Activities
19665384 10.1016/j.bmc.2009.07.051 Unchecked 2
19665384 10.1016/j.bmc.2009.07.051 Glycogen synthase kinase-3 1
19665384 10.1016/j.bmc.2009.07.051 Cyclin-dependent kinase 5/CDK5 activator 1 1
19665384 10.1016/j.bmc.2009.07.051 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
19665384 10.1016/j.bmc.2009.07.051 Huh-7 1
19665384 10.1016/j.bmc.2009.07.051 HCT-116 1
19665384 10.1016/j.bmc.2009.07.051 PC-3 1
19665384 10.1016/j.bmc.2009.07.051 Caco-2 1
19665384 10.1016/j.bmc.2009.07.051 NON-PROTEIN TARGET 1
19665384 10.1016/j.bmc.2009.07.051 ADMET 1

Data from ChEMBL 36 via Core Engine