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Compound Detail

CHEMBL1079393

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C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21O[C@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079393
Phase Preclinical
Structure Type MOL
InChI Key FMOHTQBFGJULLE-OCHQKFOUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

332.5
MW (Da)
3.44
ALogP
3
HBA
2
HBD
53.0
PSA (Ų)
0.57
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 C21H32O3
MW 332.48
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.78

Activity Summary

IC50 2 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.96 9.96 0.1 1
PC-12
CHEMBL612556
 IC50 7.0 7.0 99.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.11 nM 9.96 Displacement of [3H]DHEA from DHEA-binding site in rat PC12 cell membranes by ga... 19845386
PC-12 IC50 = 99.0 nM 7.0 Neuroprotective activity in rat PC12 cells assessed as inhibition of serum depri... 19845386

Literature References

PubMed DOI Target Context # Activities
19845386 10.1021/jm900468p PC-12 5
19845386 10.1021/jm900468p Estrogen receptor 4
19845386 10.1021/jm900468p Estrogen receptor beta 2
19845386 10.1021/jm900468p Unchecked 1
19845386 10.1021/jm900468p MCF7 1
19845386 10.1021/jm900468p Ishikawa 1
19845386 10.1021/jm900468p LNCaP 1
19845386 10.1021/jm900468p HEK293 1
19845386 10.1021/jm900468p ADMET 1

Data from ChEMBL 36 via Core Engine