Compound Detail
CHEMBL4101680
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Basic Information
| ChEMBL ID | CHEMBL4101680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIUFXWHYQAUEAO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
303.2
MW (Da)
4.00
ALogP
3
HBA
1
HBD
61.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 6.71 | 6.66 | 195.0 | 2 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 6.16 | 6.16 | 686.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 58.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 195.0 | nM | 6.71 | Inhibition of rat TRPA1 at a holding potential of 15 mV measured after 1 min by ... | 28626530 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 246.0 | nM | 6.61 | Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured aft... | 28626530 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 686.0 | nM | 6.16 | Inhibition of full length human TRPA1 at a holding potential of 15 mV measured a... | 28626530 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 17300.0 | nM | 4.76 | Inhibition of Nav1.5 (unknown origin) | 28626530 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of Nav1.7 (unknown origin) | 28626530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Transient receptor potential cation channel subfamily A member 1 | 4 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Unchecked | 4 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | MDCKII-LE | 3 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Rattus norvegicus | 3 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Liver | 2 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Potassium voltage-gated channel subfamily KQT member 1 | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | No relevant target | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Sodium channel protein type 5 subunit alpha | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Sodium channel protein type 9 subunit alpha | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 | 1 |
| 28626530 | 10.1021/acsmedchemlett.7b00140 | Blood | 1 |
Data from ChEMBL 36 via Core Engine