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Compound Detail

CHEMBL3623219

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

Basic Information

ChEMBL ID CHEMBL3623219
Phase Preclinical
Structure Type MOL
InChI Key CZYVYPVZCGSKTR-XNJBVXAQSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
4.72
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.70
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 C21H30O2
MW 314.47
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.17

Activity Summary

IC50 3 meas. best 6.32
Ki 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.35 7.35 45.0 1
Aromatase
CHEMBL1978
 IC50 6.32 6.32 479.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 45.0 nM 7.35 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 480.0 nM 6.32 Inhibition of aromatase (unknown origin) 26301554
Aromatase IC50 = 479.73 nM 6.32 Inhibition of aromatase (unknown origin) 33017749
Aromatase IC50 = 479.73 nM 6.32 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
33017749 10.1016/j.ejmech.2020.112845 Aromatase 2
26301554 10.1016/j.ejmech.2015.08.010 Aromatase 1
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1

Data from ChEMBL 36 via Core Engine