Compound Detail
CHEMBL113018
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Basic Information
| ChEMBL ID | CHEMBL113018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXFGMZGVHWPLCC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
1.58
ALogP
5
HBA
0
HBD
39.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.4 | 6.4 | 399.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.25 | 5.25 | 5670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8.6 | nM | 8.07 | Inhibition of 20-HETE synthesis in human renal microsomes | 14698153 |
| Cytochrome P450 2C19 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of cytochrome P450 2C19 | 14698153 |
| Cytochrome P450 2D6 | IC50 | = | 399.0 | nM | 6.4 | Inhibition of cytochrome P450 2D6 | 14698153 |
| Cytochrome P450 1A2 | IC50 | = | 1480.0 | nM | 5.83 | Inhibition of cytochrome P450 1A2 | 14698153 |
| Cytochrome P450 2C9 | IC50 | = | 1810.0 | nM | 5.74 | Inhibition of cytochrome P450 2C9 | 14698153 |
| Cytochrome P450 3A4 | IC50 | = | 5670.0 | nM | 5.25 | Inhibition of cytochrome P450 3A4 | 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