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

CHEMBL4576074

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=c1c2ccccc2c(=O)c2c1sc1c(=O)c3ncccc3c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4576074
Phase Preclinical
Structure Type MOL
InChI Key HTKGJKHVRNCICD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
2.07
ALogP
6
HBA
0
HBD
81.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H7NO4S
MW 345.34
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness -0.19

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Malme-3M
CHEMBL614021
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 6.27 6.27 540.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.67 5.67 2150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Malme-3M IC50 = 100.0 nM 7.0 Cytotoxicity against human MALME-3M cells after 72 hrs by MTT assay 30783501
HCT-116 IC50 = 540.0 nM 6.27 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30783501
SK-MEL-28 IC50 = 2150.0 nM 5.67 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 30783501

Literature References

PubMed DOI Target Context # Activities
30783501 10.1021/acsmedchemlett.8b00391 SK-MEL-28 1
30783501 10.1021/acsmedchemlett.8b00391 Malme-3M 1
30783501 10.1021/acsmedchemlett.8b00391 No relevant target 1
30783501 10.1021/acsmedchemlett.8b00391 HCT-116 1

Data from ChEMBL 36 via Core Engine