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Compound Detail

CHEMBL3752359

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C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1CC2

Basic Information

ChEMBL ID CHEMBL3752359
Phase Preclinical
Structure Type MOL
InChI Key IQUXBKUKXDWZLA-VMXHOPILSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
4.68
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.62
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 C19H26O
MW 270.42
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.66

Activity Summary

Ki 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 260.0 nM 6.58 Competitive inhibition of human aromatase extracted from placental microsomes in... 26469743

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1

Data from ChEMBL 36 via Core Engine