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Compound Detail

CHEMBL1629802

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C[C@]12CC[C@H]3O[C@H]3[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1629802
Phase Preclinical
Structure Type MOL
InChI Key ALHYGULCJHAJFX-CWBKUMBBSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.98
ALogP
2
HBA
0
HBD
29.6
PSA (Ų)
0.63
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 C19H28O2
MW 288.43
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.64

Activity Summary

IC50 8 meas. best 6.84
Ki 2 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.42 7.42 38.0 2
Aromatase
CHEMBL1978
 IC50 6.84 6.822 144.9 5
HepG2
CHEMBL395
 IC50 4.49 4.49 32600.0 1
PC-3
CHEMBL390
 IC50 4.33 4.33 46800.0 1
WiDr
CHEMBL614647
 IC50 4.21 4.21 60900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 38.0 nM 7.42 Inhibition constant against aromatase protein from human placental microsomes us... 16190763
Aromatase Ki = 38.0 nM 7.42 Inhibition of aromatase in human microsomes using [1beta-3H]androstenedione as s... 22475216
Aromatase IC50 = 145.0 nM 6.84 Inhibitory concentration against aromatase protein from human placental microsom... 16190763
Aromatase IC50 = 145.0 nM 6.84 Inhibition of human placental aromatase 20926163
Aromatase IC50 = 145.0 nM 6.84 Inhibition of aromatase in human placental microsomes using [1beta-3H]androstene... 22475216
Aromatase IC50 = 144.88 nM 6.84 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749
Aromatase IC50 = 180.0 nM 6.75 Inhibition of human aromatase extracted from placental microsomes using [1beta-3... 26469743
HepG2 IC50 = 32600.0 nM 4.49 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34425478
PC-3 IC50 = 46800.0 nM 4.33 Anticancer activity against human PC-3 cells assessed as inhibition of cell prol... 34425478
WiDr IC50 = 60900.0 nM 4.21 Anticancer activity against human WiDr cells assessed as inhibition of cell prol... 34425478

Literature References

PubMed DOI Target Context # Activities
16190763 10.1021/jm050129p Aromatase 4
22475216 10.1021/jm300262w Aromatase 4
20926163 10.1016/j.ejmech.2010.09.011 Aromatase 2
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 1
27160054 10.1016/j.bmc.2016.04.056 Aromatase 1
34425478 10.1016/j.bmc.2021.116360 PC-3 1
34425478 10.1016/j.bmc.2021.116360 WiDr 1
34425478 10.1016/j.bmc.2021.116360 NCI-H1299 1
34425478 10.1016/j.bmc.2021.116360 HepG2 1
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine