Compound Detail
CHEMBL151354
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Basic Information
| ChEMBL ID | CHEMBL151354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIJNLZJHRREJKI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
233.3
MW (Da)
3.99
ALogP
3
HBA
0
HBD
22.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 98.0 | nM | 7.01 | Inhibitory activity against 20-HETE production from arachidonic acid using human... | 14640550 |
| Cytochrome P450 1A2 | IC50 | = | 1260.0 | nM | 5.9 | Concentration required to inhibit cytochrome P450 1A2. | 14640550 |
| Cytochrome P450 2D6 | IC50 | = | 10800.0 | nM | 4.97 | Concentration required to inhibit cytochrome P450 2D6. | 14640550 |
| Cytochrome P450 3A4 | IC50 | = | 22900.0 | nM | 4.64 | Concentration required to inhibit cytochrome P450 3A4. | 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 |
Data from ChEMBL 36 via Core Engine