Compound Detail
CHEMBL2325021
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Basic Information
| ChEMBL ID | CHEMBL2325021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XURGDBWYPRLMBT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
15
PK Parameters
14
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
4.48
ALogP
9
HBA
1
HBD
130.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.01 | 7.95 | 9.8 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.9 | 5.9 | 1271.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.45 | 4.45 | 35118.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 23.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 58.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3866.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 476.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1.982 | nM | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| Fu | 0.00543 | - | Homo sapiens |
| Fu | 0.015 | - | Rattus norvegicus |
| Fu | 0.021 | - | Canis lupus familiaris |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 3.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 9.799 | nM | 8.01 | Inhibition of NaV1.7 ion channel (unknown origin) | 23177785 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... | 28682065 |
| Cytochrome P450 3A4 | IC50 | = | 1271.0 | nM | 5.9 | Inhibition of CYP3A4 (unknown origin) | 28682065 |
| Cytochrome P450 2C9 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of CYP2C9 (unknown origin) | 28682065 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 35118.0 | nM | 4.45 | Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation ... | 28682065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Rattus norvegicus | 7 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Unchecked | 4 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Canis familiaris | 4 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Liver | 3 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Plasma | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | No relevant target | 2 |
| 23177785 | 10.1016/j.bmcl.2012.10.102 | Sodium channel protein type 9 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Sodium channel protein type 5 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Sodium channel protein type 9 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Cytochrome P450 3A4 | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Cytochrome P450 2C9 | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | MDCKII-LE | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine