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Compound Detail

CHEMBL3754485

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

Basic Information

ChEMBL ID CHEMBL3754485
Phase Preclinical
Structure Type MOL
InChI Key GSOJBPSBUAABDR-HKQXQEGQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
5.28
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27BrO
MW 351.33
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.16

Activity Summary

IC50 1 meas. best 5.23
Ki 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 6.34 6.34 455.0 1
Aromatase
CHEMBL1978
 IC50 5.23 5.23 5902.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 455.0 nM 6.34 Competitive inhibition of human aromatase extracted from placental microsomes by... 26469743
Aromatase IC50 = 5902.01 nM 5.23 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