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Compound Detail

CHEMBL3753352

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

Basic Information

ChEMBL ID CHEMBL3753352
Phase Preclinical
Structure Type MOL
InChI Key BLSPBNOFGCSCTB-YOFCNZEHSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.3
MW (Da)
4.63
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25BrO2
MW 377.32
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.25

Activity Summary

IC50 1 meas. best 6.15
Ki 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.09 7.09 81.0 1
Aromatase
CHEMBL1978
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 81.0 nM 7.09 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase IC50 = 710.0 nM 6.15 Inhibition of human aromatase extracted from placental microsomes using [1beta-3... 26469743

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 2

Data from ChEMBL 36 via Core Engine