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

CHEMBL4783808

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=C1c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)c([N+](=O)[O-])cc(c23)C(=O)N1CCc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783808
Phase Preclinical
Structure Type MOL
InChI Key UKXDQFINQVFKLG-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

640.7
MW (Da)
5.66
ALogP
9
HBA
0
HBD
105.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H28N4O6S2
MW 640.74
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.01

Activity Summary

IC50 5 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 5.04 5.04 9160.0 1
SMMC-7721
CHEMBL613831
 IC50 4.89 4.89 12940.0 1
MGC-803
CHEMBL3706566
 IC50 4.68 4.68 20670.0 1
A549
CHEMBL392
 IC50 4.48 4.48 33360.0 1
SK-OV-3
CHEMBL614925
 IC50 4.35 4.35 44770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 9160.0 nM 5.04 Antiproliferative activity against human T-24 cells by MTT assay 33109400
SMMC-7721 IC50 = 12940.0 nM 4.89 Antiproliferative activity against human SMMC-7721 cells by MTT assay 33109400
MGC-803 IC50 = 20670.0 nM 4.68 Antiproliferative activity against human MGC-803 cells by MTT assay 33109400
A549 IC50 = 33360.0 nM 4.48 Antiproliferative activity against human A549 cells by MTT assay 33109400
SK-OV-3 IC50 = 44770.0 nM 4.35 Antiproliferative activity against human SK-OV-3 cells by MTT assay 33109400

Literature References

PubMed DOI Target Context # Activities
33109400 10.1016/j.ejmech.2020.112951 SMMC-7721 1
33109400 10.1016/j.ejmech.2020.112951 T-24 1
33109400 10.1016/j.ejmech.2020.112951 SK-OV-3 1
33109400 10.1016/j.ejmech.2020.112951 A549 1
33109400 10.1016/j.ejmech.2020.112951 MGC-803 1

Data from ChEMBL 36 via Core Engine