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Compound Detail

CHEMBL1630280

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

Basic Information

ChEMBL ID CHEMBL1630280
Phase Preclinical
Structure Type MOL
InChI Key UXTAKINVUOEXAI-ZTWNCRQDSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.14
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28O3
MW 304.43
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.75

Activity Summary

IC50 2 meas. best 6.17
Ki 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.83 6.83 147.0 1
Aromatase
CHEMBL1978
 IC50 6.17 6.17 670.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 147.0 nM 6.83 Inhibition constant against aromatase protein from human placental microsomes us... 16190763
Aromatase IC50 = 670.0 nM 6.17 Inhibitory concentration against aromatase protein from human placental microsom... 16190763
Aromatase IC50 = 670.0 nM 6.17 Inhibition of human placental aromatase 20926163

Literature References

PubMed DOI Target Context # Activities
16190763 10.1021/jm050129p Aromatase 4
20926163 10.1016/j.ejmech.2010.09.011 Aromatase 2

Data from ChEMBL 36 via Core Engine