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Compound Detail

CHEMBL4787610

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CC(=O)O[C@@]1(C)COC2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3CC(=O)[C@]14C)[C@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787610
Phase Preclinical
Structure Type MOL
InChI Key KFWBSDDOXRBNAN-GJBUDHEWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

670.8
MW (Da)
5.90
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.31
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 C41H50O8
MW 670.84
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 2.91

Activity Summary

IC50 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.24 7.24 58.0 1
WM 266-4
CHEMBL4296510
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 58.0 nM 7.24 Cytotoxicity against human HCT116 cells incubated for 72 hrs by ATPlite assay 33289552
WM 266-4 IC50 = 230.0 nM 6.64 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