Compound Detail
CHEMBL4649472
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Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1
Basic Information
| ChEMBL ID | CHEMBL4649472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVGAFMZYKBKANC-OAQYLSRUSA-N |
2
Targets
5
Activities
1
Assay Types
21
PK Parameters
8
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
5.58
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.85 | 7.5225 | 1.4 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4001.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 33172.02 | ng.hr.mL-1 | Mus musculus |
| AUC | 2895.97 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 58972.48 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10004.26 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 26327.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 3.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 3000.0 | nM | Mus musculus |
| Cmax | 18000.0 | nM | Mus musculus |
| Cmax | 2600.0 | nM | Rattus norvegicus |
| Cmax | 19000.0 | nM | Rattus norvegicus |
| Cmax | 6500.0 | nM | Canis lupus familiaris |
| Cmax | 8500.0 | nM | Canis lupus familiaris |
| F | 83.0 | % | Mus musculus |
| F | 100.0 | % | Rattus norvegicus |
| F | 51.0 | % | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Rubidium efflux assay: HEK-293 cells overexpressing the channel of interest were... | - |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 1.4 | nM | 8.85 | Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as redu... | 32368909 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 39.6 | nM | 7.4 | 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 | = | 108.0 | nM | 6.97 | Use-dependent inhibition of human Nav1.7 expressed in HEK293 cells at 25 pulse 1... | 32368909 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 134.0 | nM | 6.87 | 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