Compound Detail
CHEMBL1779840
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Basic Information
| ChEMBL ID | CHEMBL1779840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIISTRRKNKGBFH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
7.17
ALogP
2
HBA
3
HBD
61.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL5102 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 84.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 2.1 | nM | 8.68 | Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin a... | 21531136 |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 5.9 | nM | 8.23 | Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin... | 21531136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21531136 | 10.1016/j.bmcl.2011.04.013 | Rattus norvegicus | 7 |
| 21531136 | 10.1016/j.bmcl.2011.04.013 | Transient receptor potential cation channel subfamily V member 1 | 2 |
| 21531136 | 10.1016/j.bmcl.2011.04.013 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine