Compound Detail
CHEMBL453246
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Basic Information
| ChEMBL ID | CHEMBL453246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVTYARUVRYHLSU-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
4.37
ALogP
5
HBA
1
HBD
47.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.68 | 5.61 | 2100.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.9 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 8.2 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.943 | nM | 8.1 | Inhibition of H+/K+ ATPase | 19467868 |
| Cytochrome P450 2C9 | IC50 | = | 860.0 | nM | 6.07 | Inhibition of CYP2C9 | 19467868 |
| Cytochrome P450 3A4 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate | 19467868 |
| Cytochrome P450 3A4 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of CYP3A4 using diethoxyfluorescein as substrate | 19467868 |
| Cytochrome P450 2C19 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of CYP2C19 | 19467868 |
| Cytochrome P450 2D6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2D6 | 19467868 |
| Cytochrome P450 1A2 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of CYP1A2 | 19467868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Cytochrome P450 3A4 | 2 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Liver microsomes | 2 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Unchecked | 2 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | No relevant target | 1 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Cytochrome P450 2D6 | 1 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Cytochrome P450 2C19 | 1 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Cytochrome P450 2C9 | 1 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Cytochrome P450 1A2 | 1 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | ADMET | 1 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Blood | 1 |
| 19467868 | 10.1016/j.bmcl.2009.04.127 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine