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Compound Detail

CHEMBL4776530

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COC(=O)C(CC(=O)CC(C)(O)CO)[C@@H]1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](Cc5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776530
Phase Preclinical
Structure Type MOL
InChI Key SHYKFMGEYNGPMJ-QUVOYQDCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

646.9
MW (Da)
5.60
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H54O7
MW 646.87
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 2.54

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1
WM 266-4
CHEMBL4296510
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 500.0 nM 6.3 Cytotoxicity against human HCT116 cells incubated for 72 hrs by ATPlite assay 33289552
WM 266-4 IC50 = 2500.0 nM 5.6 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