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Compound Detail

CHEMBL3752038

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C[C@]12CCC(=O)C=C1[C@@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3752038
Phase Preclinical
Structure Type MOL
InChI Key FENZYWUSZAFNEI-JYAKILMVSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.28
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32O3
MW 392.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.69

Activity Summary

IC50 1 meas. best 5.6
Ki 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.15 8.15 7.0 1
Aromatase
CHEMBL1978
 IC50 5.6 5.6 2500.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 7.0 nM 8.15 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase IC50 = 2500.35 nM 5.6 Inhibition of aromatase (unknown origin) 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