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

CHEMBL2041912

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
COc1ccc2[nH]c3c(c4c(n5cccc35)C(=O)NC4=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041912
Phase Preclinical
Structure Type MOL
InChI Key KYSZMTKRAGNSIU-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
2.47
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.53
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 C17H11N3O3
MW 305.29
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.22

Activity Summary

IC50 10 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.77 5.77 1700.0 1
Dual specificity protein kinase CLK1
CHEMBL1075280
 IC50 5.0 5.0 10000.0 1
B16-F10
CHEMBL612656
 IC50 4.66 4.66 22000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.58 4.4167 26000.0 3
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1
MCF7
CHEMBL387
 IC50 4.46 4.46 35000.0 1
LoVo
CHEMBL614721
 IC50 4.41 4.41 39000.0 1
PC-3
CHEMBL390
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 1700.0 nM 5.77 Inhibition of porcine brain GSK3alpha/beta using GS1 as substrate 22809559
Dual specificity protein kinase CLK1 IC50 = 10000.0 nM 5.0 Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi... 22809559
B16-F10 IC50 = 22000.0 nM 4.66 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay 22809559
A549 IC50 = 26000.0 nM 4.58 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 22809559
NON-PROTEIN TARGET IC50 = 26000.0 nM 4.58 Cytotoxicity against p53-mutant human U373 cells after 72 hrs by MTT assay 22809559
MCF7 IC50 = 35000.0 nM 4.46 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 22809559
NON-PROTEIN TARGET IC50 = 37000.0 nM 4.43 Cytotoxicity against human OE21 cells after 72 hrs by MTT assay 22809559
LoVo IC50 = 39000.0 nM 4.41 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 22809559
NON-PROTEIN TARGET IC50 = 58000.0 nM 4.24 Cytotoxicity against human Hs683 cells after 72 hrs by MTT assay 22809559
PC-3 IC50 = 66000.0 nM 4.18 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22809559

Literature References

PubMed DOI Target Context # Activities
22809559 10.1016/j.ejmech.2012.06.012 NON-PROTEIN TARGET 3
22809559 10.1016/j.ejmech.2012.06.012 A549 1
22809559 10.1016/j.ejmech.2012.06.012 LoVo 1
22809559 10.1016/j.ejmech.2012.06.012 MCF7 1
22809559 10.1016/j.ejmech.2012.06.012 PC-3 1
22809559 10.1016/j.ejmech.2012.06.012 B16-F10 1
22809559 10.1016/j.ejmech.2012.06.012 Cyclin-dependent kinase 5/CDK5 activator 1 1
22809559 10.1016/j.ejmech.2012.06.012 Unchecked 1
22809559 10.1016/j.ejmech.2012.06.012 Dual specificity protein kinase CLK1 1
22809559 10.1016/j.ejmech.2012.06.012 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
22809559 10.1016/j.ejmech.2012.06.012 Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine