Compound Detail
CHEMBL1271309
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Basic Information
| ChEMBL ID | CHEMBL1271309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAOBPPDVUDDCKB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
4.49
ALogP
3
HBA
1
HBD
65.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL4017 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5158 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 270.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 2260.3 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 10 subunit alpha | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human NaV1.8 by electrophysiology | 20855211 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 91.0 | nM | 7.04 | Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiolo... | 20855211 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 190.0 | nM | 6.72 | Inhibition of mouse NaV1.8 by electrophysiology | 20855211 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human ERG by Isotopic flux assay | 20855211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Rattus norvegicus | 6 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Unchecked | 3 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Sodium channel protein type 10 subunit alpha | 3 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | ADMET | 2 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Plasma | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | No relevant target | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Sodium channel protein type 5 subunit alpha | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | P2X2/P2X3 heterotrimeric receptor | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) | 1 |
Data from ChEMBL 36 via Core Engine