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Compound Detail

CHEMBL4791307

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C/C(=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)C(O)O1)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791307
Phase Preclinical
Structure Type MOL
InChI Key VIHFXLIUFIRBCT-NBOWLRISSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

600.8
MW (Da)
6.38
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H52O5
MW 600.84
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 3.02

Activity Summary

IC50 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.33 6.33 470.0 1
WM 266-4
CHEMBL4296510
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 470.0 nM 6.33 Cytotoxicity against human HCT116 cells incubated for 72 hrs by ATPlite assay 33289552
WM 266-4 IC50 = 7100.0 nM 5.15 Cytotoxicity against human WM 266-4 cells incubated for 72 hrs by ATPlite assay 33289552

Literature References

PubMed DOI Target Context # Activities
33289552 10.1021/acs.jmedchem.0c01449 HCT-116 1
33289552 10.1021/acs.jmedchem.0c01449 WM 266-4 1

Data from ChEMBL 36 via Core Engine