Compound Detail
CHEMBL4637586
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O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4637586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOOCGHPPGWOFFL-GOSISDBHSA-N |
2
Targets
5
Activities
1
Assay Types
21
PK Parameters
8
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.05
ALogP
7
HBA
1
HBD
93.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.14 | 7.5125 | 7.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6246.36 | ng.hr.mL-1 | Mus musculus |
| AUC | 32272.86 | ng.hr.mL-1 | Mus musculus |
| AUC | 3071.13 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9890.07 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 24985.44 | ng.hr.mL-1 | Canis lupus familiaris |
| AUClast | - | - | Canis lupus familiaris |
| CL | 2.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2000.0 | nM | Mus musculus |
| Cmax | 9600.0 | nM | Mus musculus |
| Cmax | 2100.0 | nM | Rattus norvegicus |
| Cmax | 2100.0 | nM | Rattus norvegicus |
| Cmax | 4900.0 | nM | Canis lupus familiaris |
| Cmax | - | - | Canis lupus familiaris |
| F | 50.0 | % | Mus musculus |
| F | 31.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| T1/2 | 4.3 | hr | Mus musculus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Rubidium efflux assay: HEK-293 cells overexpressing the channel of interest were... | - |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 7.2 | nM | 8.14 | Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as redu... | 32368909 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 35.1 | nM | 7.46 | Inhibition of human Nav1.7 expressed in HEK293 cells assessed as V1/2 of slow in... | 32368909 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 52.1 | nM | 7.28 | Use-dependent inhibition of human Nav1.7 expressed in HEK293 cells at 25 pulse 1... | 32368909 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 67.4 | nM | 7.17 | Inhibition of human Nav1.7 expressed in HEK293 cells assessed as V1/2 of fast in... | 32368909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32368909 | 10.1021/acs.jmedchem.0c00361 | ADMET | 38 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Sodium channel protein type 9 subunit alpha | 5 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Sodium channel protein type 5 subunit alpha | 3 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | No relevant target | 2 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Cytochrome P450 3A4 | 2 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Cytochrome P450 2C9 | 2 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Mus musculus | 2 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine