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Compound Detail

CHEMBL2058266

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C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4CCC[C@]35C)[C@@H]1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058266
Phase Preclinical
Structure Type MOL
InChI Key RHKHISPXHVJNPF-BEEALFCHSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
4.12
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 2.73

Activity Summary

IC50 7 meas. best 6.01
Ki 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.07 7.07 86.0 1
Aromatase
CHEMBL1978
 IC50 6.01 5.7525 970.0 4
HepG2
CHEMBL395
 IC50 4.37 4.37 42400.0 1
WiDr
CHEMBL614647
 IC50 4.23 4.23 59100.0 1
PC-3
CHEMBL390
 IC50 4.21 4.21 62100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 86.0 nM 7.07 Inhibition of aromatase in human microsomes using [1beta-3H]androstenedione as s... 22475216
Aromatase IC50 = 970.0 nM 6.01 Inhibition of aromatase in human placental microsomes using [1beta-3H]androstene... 22475216
Aromatase IC50 = 970.51 nM 6.01 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749
Aromatase IC50 = 1200.0 nM 5.92 Inhibition of aromatase in disrupted human MCF-7aro cells using [1beta-3H] andro... 32526552
Aromatase IC50 = 8500.0 nM 5.07 Inhibition of aromatase in human MCF-7aro cells using [1beta-3H] androstenedione... 32526552
HepG2 IC50 = 42400.0 nM 4.37 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34425478
WiDr IC50 = 59100.0 nM 4.23 Anticancer activity against human WiDr cells assessed as inhibition of cell prol... 34425478
PC-3 IC50 = 62100.0 nM 4.21 Anticancer activity against human PC-3 cells assessed as inhibition of cell prol... 34425478

Literature References

PubMed DOI Target Context # Activities
22475216 10.1021/jm300262w Aromatase 4
32526552 10.1016/j.ejmech.2020.112327 Aromatase 3
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