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Compound Detail

CHEMBL4757460

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C/C(C=O)=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757460
Phase Preclinical
Structure Type MOL
InChI Key PMPMZAIFXHFIHU-NNLSLSRSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

582.8
MW (Da)
6.93
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H46O5
MW 582.78
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 3.24

Activity Summary

IC50 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.04 7.04 92.0 1
WM 266-4
CHEMBL4296510
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 92.0 nM 7.04 Cytotoxicity against human HCT116 cells incubated for 72 hrs by ATPlite assay 33289552
WM 266-4 IC50 = 1500.0 nM 5.82 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