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Compound Detail

CHEMBL1765662

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C[C@]12CC[C@H](S)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765662
Phase Preclinical
Structure Type MOL
InChI Key UFWSBWXITPTLQX-CESUGQOBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.6
MW (Da)
4.54
ALogP
4
HBA
2
HBD
46.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34O3S
MW 390.59
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 2.77

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 500.0 nM 6.3 Antiproliferative activity against human MCF7 cells assessed as cell viability t... 21421322
Unchecked IC50 = 1000.0 nM 6.0 Displacement of [3H]ouabain binding from Na+,K+ -ATPase receptor isolated from d... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00039-5 Unchecked 1
21421322 10.1016/j.bmc.2011.02.016 Unchecked 1
21421322 10.1016/j.bmc.2011.02.016 MCF7 1

Data from ChEMBL 36 via Core Engine