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Compound Detail

CHEMBL5188813

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CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@@H](O)C[C@@]132
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188813
Phase Preclinical
Structure Type MOL
InChI Key SQAJVCGWBQZBLM-ULZMUMJFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
5.47
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.58
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H42O4
MW 442.64
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.03

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.89 8.89 1.3 1
HCT-116
CHEMBL394
 IC50 8.77 8.77 1.7 1
HepG2
CHEMBL395
 IC50 8.33 8.33 4.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.3 nM 8.89 Anticancer activity against human MCF7 cells assessed as inhibition of cell grow... 33940466
HCT-116 IC50 = 1.7 nM 8.77 Anticancer activity against human HCT-116 cells assessed as inhibition of cell g... 33940466
HepG2 IC50 = 4.7 nM 8.33 Anticancer activity against human HepG2 cells assessed as inhibition of cell gro... 33940466

Literature References

PubMed DOI Target Context # Activities
33940466 10.1016/j.ejmech.2021.113491 HCT-116 1
33940466 10.1016/j.ejmech.2021.113491 HepG2 1
33940466 10.1016/j.ejmech.2021.113491 MCF7 1

Data from ChEMBL 36 via Core Engine