Compound Detail
CHEMBL57513
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Basic Information
| ChEMBL ID | CHEMBL57513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUTWVMBTFHJSGO-NYYWCZLTSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.36
ALogP
3
HBA
0
HBD
17.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.17 | 6.17 | 680.0 | 3 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 680.0 | nM | 6.17 | 50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human pl... | 10794700 |
| Aromatase | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... | 19072235 |
| Aromatase | IC50 | = | 680.77 | nM | 6.17 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Thromboxane-A synthase | IC50 | = | 1700.0 | nM | 5.77 | 50% in vitro inhibitory concentration against Thromboxane-A synthase from human ... | 10794700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10794700 | 10.1021/jm991180u | Thromboxane-A synthase | 1 |
| 10794700 | 10.1021/jm991180u | Aromatase | 1 |
| 19072235 | 10.1021/jm800945c | Aromatase | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine