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Compound Detail

CHEMBL3752805

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CC(=O)OC[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752805
Phase Preclinical
Structure Type MOL
InChI Key QLZOSNWYWZNEJT-OAGDOXAWSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.45
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.55
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 C21H30O3
MW 330.47
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 5.4
Ki 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.77 6.77 170.0 1
Aromatase
CHEMBL1978
 IC50 5.4 5.4 3999.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 170.0 nM 6.77 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 3999.45 nM 5.4 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine