Compound Detail
CHEMBL356594
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Basic Information
| ChEMBL ID | CHEMBL356594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSHWCOQQFPXUKE-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.56
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 4.8 | 4.8 | 15995.6 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.09 | 4.09 | 81600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of cytochrome P450 CYP2C19 | 14640550 |
| Aromatase | IC50 | = | 15995.58 | nM | 4.8 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Cytochrome P450 2C9 | IC50 | = | 17800.0 | nM | 4.75 | Concentration required to inhibit cytochrome P450 2C9. | 14640550 |
| Cytochrome P450 1A2 | IC50 | = | 21100.0 | nM | 4.68 | Concentration required to inhibit cytochrome P450 1A2. | 14640550 |
| Cytochrome P450 2D6 | IC50 | = | 81600.0 | nM | 4.09 | Concentration required to inhibit cytochrome P450 2D6. | 14640550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640550 | 10.1021/jm020557k | Unchecked | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 1A2 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 2C9 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 2C19 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 2D6 | 1 |
| 14640550 | 10.1021/jm020557k | Cytochrome P450 3A4 | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine