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Compound Detail

CHEMBL3754204

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C[C@]12C=CC(=O)C=C1C=C(Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754204
Phase Preclinical
Structure Type MOL
InChI Key TZJKJQQPVWTQSG-AEFDYNLKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
5.25
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.71
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O2
MW 372.51
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.69

Activity Summary

IC50 1 meas. best 7.21
Ki 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.21 7.21 61.0 1
Aromatase
CHEMBL1978
 Ki 7.21 7.21 60.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 60.95 nM 7.21 Inhibition of aromatase (unknown origin) 33017749
Aromatase Ki = 60.9 nM 7.21 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
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine