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Compound Detail

CHEMBL3753089

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C[C@]12CCC(=O)C=C1C=C(CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753089
Phase Preclinical
Structure Type MOL
InChI Key UZQLPUCVJYDRKC-CVSNDOPFSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
5.87
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.65
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32O2
MW 388.55
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.58

Activity Summary

IC50 2 meas. best 6.76
Ki 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.21 6.985 60.9 2
Aromatase
CHEMBL1978
 IC50 6.76 6.47 174.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 60.9 nM 7.21 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 174.18 nM 6.76 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749
Aromatase Ki = 174.0 nM 6.76 Inhibition of aromatase (unknown origin) 31129450
Aromatase IC50 = 660.69 nM 6.18 Inhibition of aromatase (unknown origin) 33017749

Literature References

PubMed DOI Target Context # Activities
33017749 10.1016/j.ejmech.2020.112845 Aromatase 2
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1
31129450 10.1016/j.ejmech.2019.05.023 Aromatase 1

Data from ChEMBL 36 via Core Engine