Compound Detail
CHEMBL321051
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Basic Information
| ChEMBL ID | CHEMBL321051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKLABFVDVTVNBC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.64
ALogP
2
HBA
2
HBD
44.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 4.9 | nM | 8.31 | Tested for the inhibition of 20-HETE production from arachidonic acid (AA) by hu... | 11714595 |
| Cytochrome P450 2C9 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant human Cytochrome P450 2C9 | 11714595 |
| Cytochrome P450 2D6 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of recombinant human Cytochrome P450 2D6 | 11714595 |
| Cytochrome P450 3A4 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of recombinant human Cytochrome P450 3A4 | 11714595 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11714595 | 10.1016/s0960-894x(01)00614-x | Homo sapiens | 1 |
| 11714595 | 10.1016/s0960-894x(01)00614-x | Cytochrome P450 2C9 | 1 |
| 11714595 | 10.1016/s0960-894x(01)00614-x | Cytochrome P450 2D6 | 1 |
| 11714595 | 10.1016/s0960-894x(01)00614-x | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine