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Compound Detail

CHEMBL3753373

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C[C@]12C=CC(=O)C=C1C[C@@H](CCCc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753373
Phase Preclinical
Structure Type MOL
InChI Key BREBSGFQAQMNJM-MANLUGHYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
6.02
ALogP
4
HBA
0
HBD
77.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33NO4
MW 447.58
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.34

Activity Summary

IC50 2 meas. best 7.89
Ki 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.15 8.15 7.0 1
Aromatase
CHEMBL1978
 IC50 7.89 7.505 12.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 7.0 nM 8.15 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 12.91 nM 7.89 Inhibition of aromatase (unknown origin) 33017749
Aromatase IC50 = 75.68 nM 7.12 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
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1

Data from ChEMBL 36 via Core Engine