Compound Detail
CHEMBL1270208
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Basic Information
| ChEMBL ID | CHEMBL1270208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSKFKDOCPJGONT-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
421.8
MW (Da)
4.67
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL4017 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5158 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 68.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 829.76 | nM | Rattus norvegicus |
| F | 95.0 | % | 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 | = | 3.0 | nM | 8.52 | Inhibition of human NaV1.8 by electrophysiology | 20855211 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 28.0 | nM | 7.55 | Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiolo... | 20855211 |
| Sodium channel protein type 10 subunit alpha | IC50 | = | 87.0 | nM | 7.06 | Inhibition of mouse NaV1.8 by electrophysiology | 20855211 |
| Sodium channel protein type 2 subunit alpha | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human NaV1.2 by electrophysiology | 20855211 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human NaV1.5 by electrophysiology | 20855211 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 19000.0 | nM | 4.72 | 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 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Sodium channel protein type 10 subunit alpha | 3 |
| - | 10.6019/CHEMBL5303304 | U2OS | 3 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 3 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Plasma | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) | 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 | P2X2/P2X3 heterotrimeric receptor | 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 | Unchecked | 1 |
| 20855211 | 10.1016/j.bmcl.2010.08.121 | Sodium channel protein type 2 subunit alpha | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine