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Compound Detail

CHEMBL4785790

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C[C@]1(O)COC2(C[C@@H]([C@@H]3CC[C@]45C[C@]34C=C[C@@H]3[C@@]4(C)CC=C6C[C@@H](Cc7ccccc7)OC[C@]6(C)[C@@H]4C[C@@H](O)[C@]35C)C(=O)O2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785790
Phase Preclinical
Structure Type MOL
InChI Key BDPFWVDNNVJBKE-BQVQEVTLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

614.8
MW (Da)
6.15
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H50O6
MW 614.82
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 2.75

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.35 6.35 450.0 1
WM 266-4
CHEMBL4296510
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 450.0 nM 6.35 Cytotoxicity against human HCT116 cells incubated for 72 hrs by ATPlite assay 33289552
WM 266-4 IC50 = 1300.0 nM 5.89 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