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Compound Detail

CHEMBL365571

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CCSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365571
Phase Preclinical
Structure Type MOL
InChI Key CCMAIFADJCJQDX-IDLUEMFASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.93
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26O2S
MW 330.49
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.40

Activity Summary

IC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.5 4.5 31900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 31900.0 nM 4.5 Anti-proliferative activity against MCF-7 human breast cancer cells was determin... 15149660

Literature References

PubMed DOI Target Context # Activities
15149660 10.1016/j.bmcl.2004.04.027 MCF7 1
16078843 10.1021/jm050066a MCF7 1

Data from ChEMBL 36 via Core Engine