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

CHEMBL5574231

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)ccc(c23)C(=O)N1CCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574231
Phase Preclinical
Structure Type MOL
InChI Key WRDBQHSXWVLVFH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
5.43
ALogP
7
HBA
2
HBD
84.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H29N3O4S2
MW 583.74
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.78

Activity Summary

IC50 4 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.51 4.51 31140.0 1
T-24
CHEMBL614774
 IC50 4.51 4.51 31190.0 1
MGC-803
CHEMBL3706566
 IC50 4.46 4.46 34740.0 1
SK-OV-3
CHEMBL614925
 IC50 4.46 4.46 35020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 31140.0 nM 4.51 Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT... 37972528
T-24 IC50 = 31190.0 nM 4.51 Antiproliferative activity against human T24 cells incubated for 48 hrs by MTT a... 37972528
MGC-803 IC50 = 34740.0 nM 4.46 Antiproliferative activity against human MGC-803 cells incubated for 48 hrs by M... 37972528
SK-OV-3 IC50 = 35020.0 nM 4.46 Antiproliferative activity against human SK-OV-3 cells incubated for 48 hrs by M... 37972528

Literature References

PubMed DOI Target Context # Activities
37972528 10.1016/j.ejmech.2023.115937 MGC-803 1
37972528 10.1016/j.ejmech.2023.115937 HepG2 1
37972528 10.1016/j.ejmech.2023.115937 SK-OV-3 1
37972528 10.1016/j.ejmech.2023.115937 T-24 1

Data from ChEMBL 36 via Core Engine