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

CHEMBL1910509

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
O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910509
Phase Preclinical
Structure Type MOL
InChI Key YRPCEGFPKMQCHL-YHYXMXQVSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.49
ALogP
3
HBA
2
HBD
62.0
PSA (Ų)
0.76
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 C12H8N2O2S
MW 244.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.96

Activity Summary

IC50 8 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 5.71 5.71 1930.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.31 5.1 4930.0 3
HL-60
CHEMBL383
 IC50 4.89 4.89 12780.0 1
Unchecked
CHEMBL612545
 IC50 4.78 4.78 16450.0 1
HeLa
CHEMBL399
 IC50 4.22 4.22 60700.0 1
A549
CHEMBL392
 IC50 4.06 4.06 87700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 1930.0 nM 5.71 Cytotoxicity against human T47D cells assessed as reduction in cell viability af... 28531811
Glycogen synthase kinase-3 beta IC50 = 4930.0 nM 5.31 Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated f... 30078314
Glycogen synthase kinase-3 beta IC50 = 4930.0 nM 5.31 Inhibition of recombinant human His6-taged GSK-3beta assessed as substrate phosp... 33346659
HL-60 IC50 = 12780.0 nM 4.89 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28531811
Unchecked IC50 = 16450.0 nM 4.78 Inhibition of goat lenses ALR2 using glyceraldehyde as substrate measured for 5 ... 28438542
Glycogen synthase kinase-3 beta IC50 = 21000.0 nM 4.68 Inhibition of GSK3beta (unknown origin) pre-incubated for 30 mins followed by UL... 30078314
HeLa IC50 = 60700.0 nM 4.22 Cytotoxicity against human HeLa cells by MTT assay 22014995
A549 IC50 = 87700.0 nM 4.06 Cytotoxicity against human A549 cells by MTT assay 22014995

Literature References

PubMed DOI Target Context # Activities
30078314 10.1021/acs.jmedchem.8b00610 Glycogen synthase kinase-3 beta 6
28531811 10.1016/j.ejmech.2017.05.012 Calf thymus DNA 4
30078314 10.1021/acs.jmedchem.8b00610 Unchecked 3
22077389 10.1021/jm201243p Unchecked 3
22014995 10.1016/j.ejmech.2011.10.004 NON-PROTEIN TARGET 2
30078314 10.1021/acs.jmedchem.8b00610 Cerebellar granule neurone 2
22077389 10.1021/jm201243p Prothrombin 1
28438542 10.1016/j.bmcl.2017.04.038 Poly [ADP-ribose] polymerase 1 1
28438542 10.1016/j.bmcl.2017.04.038 Unchecked 1
28531811 10.1016/j.ejmech.2017.05.012 HL-60 1
28531811 10.1016/j.ejmech.2017.05.012 K562 1
28531811 10.1016/j.ejmech.2017.05.012 T47D 1
28531811 10.1016/j.ejmech.2017.05.012 MCF7 1
22014995 10.1016/j.ejmech.2011.10.004 HeLa 1
22014995 10.1016/j.ejmech.2011.10.004 HEp-2 1
30078314 10.1021/acs.jmedchem.8b00610 No relevant target 1
22014995 10.1016/j.ejmech.2011.10.004 A549 1
30078314 10.1021/acs.jmedchem.8b00610 CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) 1
30078314 10.1021/acs.jmedchem.8b00610 Casein kinase I isoform epsilon 1
33346659 10.1021/acs.jmedchem.0c00931 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine