Compound Detail
CHEMBL5203413
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Basic Information
| ChEMBL ID | CHEMBL5203413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCZRCOBTYSEEQW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
3.94
ALogP
6
HBA
0
HBD
76.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.54 | 5.54 | 2880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 0.09 | nM | 10.05 | Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as s... | 35834906 |
| Cytochrome P450 2C19 | IC50 | = | 2170.0 | nM | 5.66 | Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... | 35834906 |
| Cytochrome P450 1A2 | IC50 | = | 2880.0 | nM | 5.54 | Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrat... | 35834906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35834906 | 10.1016/j.ejmech.2022.114569 | Unchecked | 5 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Aromatase | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Cytochrome P450 1A2 | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Cytochrome P450 2C9 | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Cytochrome P450 2C19 | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Cytochrome P450 2D6 | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | Cytochrome P450 3A4 | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | MCF-10A | 1 |
| 35834906 | 10.1016/j.ejmech.2022.114569 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine