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Compound Detail

CHEMBL5084141

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O=C(CCCSSCCOCCOCCOc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)OCn1cc(F)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084141
Phase Preclinical
Structure Type MOL
InChI Key SLDYMZYUJUCMFV-WPGYIBBQSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

844.9
MW (Da)
0.86
ALogP
19
HBA
7
HBD
265.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H45FN2O16S2
MW 844.89
Aromatic Rings 3
Heavy Atoms 57
NP-Likeness 0.53

Activity Summary

IC50 4 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.1 4.66 8000.0 2
HCT-116
CHEMBL394
 IC50 4.62 4.44 23800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 8000.0 nM 5.1 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HCT-116 IC50 = 23800.0 nM 4.62 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HCT-116 IC50 = 54900.0 nM 4.26 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HT-29 IC50 = 59800.0 nM 4.22 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035

Literature References

PubMed DOI Target Context # Activities
33819035 10.1021/acs.jmedchem.0c00897 HCT-116 2
33819035 10.1021/acs.jmedchem.0c00897 HT-29 2

Data from ChEMBL 36 via Core Engine