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Compound Detail

CHEMBL4785234

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CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@](C)([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)O)[C@]2(C)C(=O)C[C@@H]13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785234
Phase Preclinical
Structure Type MOL
InChI Key FYIKIBQJAJRKQM-FNKMMLTRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

650.7
MW (Da)
0.48
ALogP
13
HBA
5
HBD
214.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H42O14
MW 650.67
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 2.92

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1
MCF7
CHEMBL387
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20000.0 nM 4.7 Antiproliferative activity against human Panc-28 cells incubated for 72 hrs by M... 33289552
MCF7 IC50 = 55000.0 nM 4.26 Antiproliferative activity against human MCF7 cells incubated for 48 hrs by [3H]... 33289552

Literature References

PubMed DOI Target Context # Activities
33289552 10.1021/acs.jmedchem.0c01449 MCF7 1
33289552 10.1021/acs.jmedchem.0c01449 MDA-MB-435 1
33289552 10.1021/acs.jmedchem.0c01449 Unchecked 1

Data from ChEMBL 36 via Core Engine