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

CHEMBL5555096

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
COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)c2ccc(N)cc2n3C)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555096
Phase Preclinical
Structure Type MOL
InChI Key LOFCFLOTDLQBKF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

445.9
MW (Da)
4.39
ALogP
6
HBA
2
HBD
95.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O4S
MW 445.93
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 5 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 7.88 7.88 13.3 1
L02
CHEMBL4296457
 IC50 7.75 7.75 18.0 1
MDA-MB-231
CHEMBL400
 IC50 7.54 7.54 29.0 1
KB
CHEMBL398
 IC50 7.34 7.34 46.0 1
NCI-H460
CHEMBL396
 IC50 7.32 7.32 47.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 13.33 nM 7.88 Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... 38781920
L02 IC50 = 17.96 nM 7.75 Antiproliferation activity against human L02 cells measured after 72 hrs incubat... 38781920
MDA-MB-231 IC50 = 29.03 nM 7.54 Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... 38781920
KB IC50 = 45.98 nM 7.34 Antiproliferation activity against human KB cells measured after 72 hrs incubati... 38781920
NCI-H460 IC50 = 47.51 nM 7.32 Antiproliferation activity against human NCI-H460 cells measured after 72 hrs in... 38781920

Literature References

PubMed DOI Target Context # Activities
38781920 10.1016/j.ejmech.2024.116509 MDA-MB-231 1
38781920 10.1016/j.ejmech.2024.116509 MIA PaCa-2 1
38781920 10.1016/j.ejmech.2024.116509 NCI-H460 1
38781920 10.1016/j.ejmech.2024.116509 KB 1
38781920 10.1016/j.ejmech.2024.116509 L02 1

Data from ChEMBL 36 via Core Engine