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Compound Detail

CHEMBL1080646

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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 CHEMBL1080646
Phase Preclinical
Structure Type MOL
InChI Key FMOHTQBFGJULLE-XXHSLLPRSA-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 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-12
CHEMBL612556
 IC50 8.19 8.19 6.4 1
Unchecked
CHEMBL612545
 IC50 7.73 7.73 18.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-12 IC50 = 6.4 nM 8.19 Neuroprotective activity in rat PC12 cells assessed as inhibition of serum depri... 19845386
Unchecked IC50 = 18.56 nM 7.73 Displacement of [3H]DHEA from DHEA-binding site in rat PC12 cell membranes by ga... 19845386

Literature References

PubMed DOI Target Context # Activities
19845386 10.1021/jm900468p PC-12 8
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