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

CHEMBL5398539

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=C1C2=C(C(=O)c3c(O)cccc31)C(c1cccs1)c1sc(=O)[nH]c1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398539
Phase Preclinical
Structure Type MOL
InChI Key AVDHHJODETXKDO-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
3.77
ALogP
7
HBA
2
HBD
87.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H9NO4S3
MW 399.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

IC50 7 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 5.34 5.34 4530.0 1
HCT-116
CHEMBL394
 IC50 5.29 5.29 5130.0 1
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5360.0 1
J774.2
CHEMBL614484
 IC50 5.17 5.17 6810.0 1
K562
CHEMBL385
 IC50 4.67 4.67 21520.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 24080.0 1
NIH3T3
CHEMBL614822
 IC50 4.41 4.41 39080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 4530.0 nM 5.34 Cytotoxicity against human KB 3-1 cells assessed as cell growth inhibition incub... 37001390
HCT-116 IC50 = 5130.0 nM 5.29 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 37001390
Unchecked IC50 = 5360.0 nM 5.27 Cytotoxicity against human HCT116-p53-null cells assessed as cell growth inhibit... 37001390
J774.2 IC50 = 6810.0 nM 5.17 Cytotoxicity against mouse J774.2 cells assessed as cell growth inhibition incub... 37001390
K562 IC50 = 21520.0 nM 4.67 Cytotoxicity against human K562 cells assessed as cell growth inhibition incubat... 37001390
MCF7 IC50 = 24080.0 nM 4.62 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 37001390
NIH3T3 IC50 = 39080.0 nM 4.41 Cytotoxicity against mouse NIH3T3 cells assessed as cell growth inhibition incub... 37001390

Literature References

PubMed DOI Target Context # Activities
37001390 10.1016/j.ejmech.2023.115304 M14 1
37001390 10.1016/j.ejmech.2023.115304 Salmon testes DNA 1
37001390 10.1016/j.ejmech.2023.115304 SN12C 1
37001390 10.1016/j.ejmech.2023.115304 RXF 393 1
37001390 10.1016/j.ejmech.2023.115304 A498 1
37001390 10.1016/j.ejmech.2023.115304 OVCAR-8 1
37001390 10.1016/j.ejmech.2023.115304 OVCAR-5 1
37001390 10.1016/j.ejmech.2023.115304 UACC-257 1
37001390 10.1016/j.ejmech.2023.115304 SK-MEL-5 1
37001390 10.1016/j.ejmech.2023.115304 SK-MEL-28 1
37001390 10.1016/j.ejmech.2023.115304 MDA-MB-435 1
37001390 10.1016/j.ejmech.2023.115304 SF-539 1
37001390 10.1016/j.ejmech.2023.115304 Malme-3M 1
37001390 10.1016/j.ejmech.2023.115304 SNB-19 1
37001390 10.1016/j.ejmech.2023.115304 SF-295 1
37001390 10.1016/j.ejmech.2023.115304 HCT-15 1
37001390 10.1016/j.ejmech.2023.115304 HCC 2998 1
37001390 10.1016/j.ejmech.2023.115304 NCI-H322M 1
37001390 10.1016/j.ejmech.2023.115304 HOP-62 1
37001390 10.1016/j.ejmech.2023.115304 BT-549 1

Data from ChEMBL 36 via Core Engine