Compound Detail
CHEMBL115876
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Basic Information
| ChEMBL ID | CHEMBL115876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGLPVHLKYTWQRV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
3.28
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.6 | 6.6 | 252.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.1 | nM | 8.68 | Inhibition of 20-HETE synthesis in human renal microsomes | 14698153 |
| Cytochrome P450 2C9 | IC50 | = | 129.0 | nM | 6.89 | Inhibition of cytochrome P450 2C9 | 14698153 |
| Cytochrome P450 3A4 | IC50 | = | 252.0 | nM | 6.6 | Inhibition of cytochrome P450 3A4 | 14698153 |
| Cytochrome P450 2D6 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of cytochrome P450 2D6 | 14698153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698153 | 10.1016/j.bmcl.2003.11.005 | Unchecked | 1 |
| 14698153 | 10.1016/j.bmcl.2003.11.005 | Cytochrome P450 1A2 | 1 |
| 14698153 | 10.1016/j.bmcl.2003.11.005 | Cytochrome P450 2C9 | 1 |
| 14698153 | 10.1016/j.bmcl.2003.11.005 | Cytochrome P450 2C19 | 1 |
| 14698153 | 10.1016/j.bmcl.2003.11.005 | Cytochrome P450 2D6 | 1 |
| 14698153 | 10.1016/j.bmcl.2003.11.005 | Cytochrome P450 3A4 | 1 |
| 14698153 | 10.1016/j.bmcl.2003.11.005 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine