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

CHEMBL5094407

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=C(CCc1ccc(O)cc1)c1c(O)cc(OCCOCCOCCS)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094407
Phase Preclinical
Structure Type MOL
InChI Key UARZNTPLZGGARM-UIKHAHSZSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

584.6
MW (Da)
0.43
ALogP
13
HBA
7
HBD
184.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36O12S
MW 584.64
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.10

Activity Summary

IC50 7 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.34 5.6233 45.4 3
COLO 205
CHEMBL614561
 IC50 6.85 6.85 140.0 1
HT-29
CHEMBL384
 IC50 6.48 5.41 330.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 45.44 nM 7.34 Cytotoxicity against human HCT-116 cells incubated for 48 hrs in presence of SN3... 37413981
COLO 205 IC50 = 140.0 nM 6.85 Cytotoxicity against human COLO 205 cells incubated for 48 hrs in presence of SN... 37413981
HT-29 IC50 = 330.0 nM 6.48 Cytotoxicity against human HT-29 cells incubated for 48 hrs in presence of SN38 ... 37413981
HT-29 IC50 = 8580.0 nM 5.07 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability t... 33819035
HCT-116 IC50 = 13600.0 nM 4.87 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HT-29 IC50 = 21000.0 nM 4.68 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HCT-116 IC50 = 21900.0 nM 4.66 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035

Literature References

PubMed DOI Target Context # Activities
37413981 10.1021/acs.jmedchem.3c00476 ADMET 7
33819035 10.1021/acs.jmedchem.0c00897 HCT-116 4
33819035 10.1021/acs.jmedchem.0c00897 HT-29 4
37413981 10.1021/acs.jmedchem.3c00476 HCT-116 2
37413981 10.1021/acs.jmedchem.3c00476 HT-29 2
37413981 10.1021/acs.jmedchem.3c00476 COLO 205 2
33819035 10.1021/acs.jmedchem.0c00897 Unchecked 1

Data from ChEMBL 36 via Core Engine