Compound Detail
CHEMBL198291
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Basic Information
| ChEMBL ID | CHEMBL198291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIGKCDATUYCETC-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
323.3
MW (Da)
3.81
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 9.82 | 8.1467 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 0.15 | nM | 9.82 | Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as s... | 35834906 |
| Aromatase | IC50 | = | 49.0 | nM | 7.31 | Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19 | 16451067 |
| Aromatase | IC50 | = | 48.98 | nM | 7.31 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451067 | 10.1021/jm0508282 | Aromatase | 2 |
| 16451067 | 10.1021/jm0508282 | Hepatocyte | 2 |
| 16451067 | 10.1021/jm0508282 | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | 1 |
| 16451067 | 10.1021/jm0508282 | Cytochrome P450 26A1 | 1 |
| 16451067 | 10.1021/jm0508282 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 16451067 | 10.1021/jm0508282 | 17-beta-hydroxysteroid dehydrogenase type 3 | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Aromatase | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | MCF-10A | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | MDA-MB-231 | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine