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Compound Detail

CHEMBL1629800

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C[C@]12CCC=C[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 CHEMBL1629800
Phase Preclinical
Structure Type MOL
InChI Key RJWNCDOWHNLVPF-HKQXQEGQSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
4.76
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H28O
MW 272.43
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.71

Activity Summary

IC50 5 meas. best 6.65
Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.3 7.3 50.0 1
Aromatase
CHEMBL1978
 IC50 6.65 6.65 224.9 3
HepG2
CHEMBL395
 IC50 4.82 4.82 15000.0 1
PC-3
CHEMBL390
 IC50 4.64 4.64 23100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 50.0 nM 7.3 Inhibition of aromatase in human microsomes using [1beta-3H]androstenedione as s... 22475216
Aromatase IC50 = 225.0 nM 6.65 Inhibition of human placental aromatase 20926163
Aromatase IC50 = 225.0 nM 6.65 Inhibition of aromatase in human placental microsomes using [1beta-3H]androstene... 22475216
Aromatase IC50 = 224.91 nM 6.65 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749
HepG2 IC50 = 15000.0 nM 4.82 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34425478
PC-3 IC50 = 23100.0 nM 4.64 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
20926163 10.1016/j.ejmech.2010.09.011 Aromatase 2
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