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Compound Detail

CHEMBL71363

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CC12CCC3C(CC=C4CCCCC43C)C1C[C@@H](Br)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71363
Phase Preclinical
Structure Type MOL
InChI Key LXSRYCCKGWATML-GFJUSKSSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
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 2.19

Activity Summary

IC50 1 meas. best 4.26
Ki 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 4.96 4.96 11000.0 1
Aromatase
CHEMBL1978
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 11000.0 nM 4.96 The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon... 8035427
Aromatase IC50 = 55000.0 nM 4.26 In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of... 8035427

Literature References

PubMed DOI Target Context # Activities
8035427 10.1021/jm00040a012 Aromatase 2

Data from ChEMBL 36 via Core Engine