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Compound Detail

CHEMBL2111917

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

Basic Information

ChEMBL ID CHEMBL2111917
Phase Preclinical
Structure Type MOL
InChI Key WJINZNWBMZDWPK-YBKKEEBTSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.45
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O3
MW 330.47
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.49

Activity Summary

IC50 2 meas. best 6.16
Ki 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.22 7.22 60.0 1
Aromatase
CHEMBL1978
 IC50 6.16 6.16 699.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 60.0 nM 7.22 Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plo... 11708928
Aromatase IC50 = 700.0 nM 6.16 Inhibition of aromatase activity in human placental microsomes determined by rad... 11708928
Aromatase IC50 = 699.84 nM 6.16 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
11708928 10.1021/jm010282t Aromatase 2
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine