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Compound Detail

CHEMBL1629804

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C[C@]12CCCC=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1629804
Phase Preclinical
Structure Type MOL
InChI Key MNOAOFLIFDRILH-QAGGRKNESA-N
5
Targets
18
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
4.91
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.57
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 C19H28O
MW 272.43
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.19

Activity Summary

IC50 12 meas. best 10.22
Ki 6 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 10.22 7.25 0.1 6
Aromatase
CHEMBL1978
 Ki 8.17 7.8767 6.8 6
HepG2
CHEMBL395
 IC50 4.75 4.75 17700.0 1
PC-3
CHEMBL390
 IC50 4.67 4.67 21500.0 1
NCI-H1299
CHEMBL612255
 IC50 4.67 4.67 21500.0 1
WiDr
CHEMBL614647
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.06 nM 10.22 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367
Aromatase Ki = 6.8 nM 8.17 Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plo... 11708928
Aromatase Ki = 6.8 nM 8.17 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367
Aromatase Ki = 6.8 nM 8.17 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase Ki = 13.0 nM 7.89 The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon... 8035427
Aromatase Ki = 37.0 nM 7.43 Binding affinity for human placental microsome cytochrome P450 19A1 with 1 uM [1... 1875347
Aromatase Ki = 37.0 nM 7.43 Binding affinity was measured on Cytochrome P450 19A1 2231592
Aromatase IC50 = 110.0 nM 6.96 In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of... 8035427
Aromatase IC50 = 130.0 nM 6.89 Inhibition of human aromatase extracted from placental microsomes using [1beta-3... 26469743
Aromatase IC50 = 135.0 nM 6.87 Inhibition of aromatase in human placental microsomes using [1beta-3H]androstene... 22475216
Aromatase IC50 = 530.0 nM 6.28 Inhibition of 1 uM [1-beta-3H]-androstenedione binding to human placental micros... 1875347
Aromatase IC50 = 529.66 nM 6.28 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749
HepG2 IC50 = 17700.0 nM 4.75 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34425478
PC-3 IC50 = 21500.0 nM 4.67 Anticancer activity against human PC-3 cells assessed as inhibition of cell prol... 34425478
NCI-H1299 IC50 = 21500.0 nM 4.67 Anticancer activity against human H1299 cells assessed as inhibition of cell pro... 34425478
WiDr IC50 = 28000.0 nM 4.55 Anticancer activity against human WiDr cells assessed as inhibition of cell prol... 34425478

Literature References

PubMed DOI Target Context # Activities
11708928 10.1021/jm010282t Aromatase 2
1875347 10.1021/jm00112a028 Aromatase 2
8667367 10.1021/jm960047o Aromatase 2
8035427 10.1021/jm00040a012 Aromatase 2
20926163 10.1016/j.ejmech.2010.09.011 Aromatase 2
22475216 10.1021/jm300262w Aromatase 2
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 2
2231592 10.1021/jm00173a001 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