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Compound Detail

CHEMBL5086704

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O=C(CCCCCN1C(=O)CC(SCCOCCOCCOc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)C1=O)OCn1cc(F)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086704
Phase Preclinical
Structure Type MOL
InChI Key VIJPVRMGIDIKRM-XYBWAHKWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

938.0
MW (Da)
0.12
ALogP
20
HBA
7
HBD
303.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H52FN3O18S
MW 937.95
Aromatic Rings 3
Heavy Atoms 65
NP-Likeness 0.30

Activity Summary

IC50 2 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.03 4.03 93600.0 1
HCT-116
CHEMBL394
 IC50 4.01 4.01 97400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 93600.0 nM 4.03 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HCT-116 IC50 = 97400.0 nM 4.01 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 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