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

CHEMBL1958376

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(C)(C(=O)Nc1ccccc1)c1ccc(S(=O)(=O)/C=C/C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1958376
Phase Preclinical
Structure Type MOL
InChI Key LUWGZEKDWRXTMW-MKMNVTDBSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.41
ALogP
4
HBA
1
HBD
87.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3S
MW 354.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.92

Activity Summary

IC50 4 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.57 5.57 2700.0 1
BXPC-3
CHEMBL614530
 IC50 5.39 5.39 4100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.12 5.12 7500.0 1
SK-OV-3
CHEMBL614925
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2700.0 nM 5.57 Antitumor activity against human A2780 cells co-cultured with mesothelial cell m... 22326395
BXPC-3 IC50 = 4100.0 nM 5.39 Antitumor activity against human BxPC3 cells co-cultured with mesothelial cell m... 22326395
NON-PROTEIN TARGET IC50 = 7500.0 nM 5.12 Antitumor activity against human SU86 cells co-cultured with mesothelial cell mo... 22326395
SK-OV-3 IC50 = 9900.0 nM 5.0 Antitumor activity against human SKOV3 cells co-cultured with mesothelial cell m... 22326395

Literature References

PubMed DOI Target Context # Activities
22326395 10.1016/j.bmcl.2012.01.085 A2780 3
22326395 10.1016/j.bmcl.2012.01.085 SK-OV-3 3
25581261 10.1021/jm501437v NON-PROTEIN TARGET 3
22326395 10.1016/j.bmcl.2012.01.085 NON-PROTEIN TARGET 2
22326395 10.1016/j.bmcl.2012.01.085 BXPC-3 2
22326395 10.1016/j.bmcl.2012.01.085 Mus musculus 1
25581261 10.1021/jm501437v A2780 1

Data from ChEMBL 36 via Core Engine