Compound Detail
CHEMBL112592
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Basic Information
| ChEMBL ID | CHEMBL112592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMJROXJEYNKELD-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
2.85
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 45.0 | nM | 7.35 | Inhibition of 20-HETE synthesis in human renal microsomes | 14698153 |
| Cytochrome P450 1A2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of cytochrome P450 1A2 | 14698153 |
| Cytochrome P450 2C9 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of cytochrome P450 2C9 | 14698153 |
| Cytochrome P450 3A4 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of cytochrome P450 3A4 | 14698153 |
| Cytochrome P450 2D6 | IC50 | = | 1040.0 | nM | 5.98 | 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