Compound Detail
CHEMBL4642571
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Basic Information
| ChEMBL ID | CHEMBL4642571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCYAOGNZTIDLCT-ABAIWWIYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.46
ALogP
8
HBA
1
HBD
99.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha/beta-1/beta-2 CHEMBL4630765 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
| Sodium channel protein type 9 subunit alpha/beta-1/beta-2 CHEMBL4630766 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Sodium channel protein type 5 subunit alpha/beta-1/beta-2 CHEMBL4630763 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha/beta-1/beta-2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... | 32392056 |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Electrophysiological Assay: Current record was obtained by an automated patch cl... | - |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Electrophysiological Assay: Current record was obtained by an automated patch cl... | - |
| Sodium channel protein type 9 subunit alpha/beta-1/beta-2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... | 32392056 |
| Sodium channel protein type 5 subunit alpha/beta-1/beta-2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks hi... | 32392056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32392056 | 10.1021/acs.jmedchem.0c00259 | No relevant target | 4 |
| 32392056 | 10.1021/acs.jmedchem.0c00259 | Sodium channel protein type 9 subunit alpha/beta-1/beta-2 | 2 |
| 32392056 | 10.1021/acs.jmedchem.0c00259 | Cytochrome P450 3A4 | 2 |
| 32392056 | 10.1021/acs.jmedchem.0c00259 | Sodium channel protein type 1 subunit alpha/beta-1/beta-2 | 1 |
| 32392056 | 10.1021/acs.jmedchem.0c00259 | Sodium channel protein type 5 subunit alpha/beta-1/beta-2 | 1 |
| 32392056 | 10.1021/acs.jmedchem.0c00259 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32392056 | 10.1021/acs.jmedchem.0c00259 | ADMET | 1 |
| 32392056 | 10.1021/acs.jmedchem.0c00259 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine