Compound Detail
CHEMBL4547101
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N#Cc1ccc(S(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)C[C@@]2(O)CO)cc1
Basic Information
| ChEMBL ID | CHEMBL4547101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUYMKZPBVOUUOB-RBUKOAKNSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.9
MW (Da)
0.65
ALogP
8
HBA
2
HBD
159.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 8.49 | 8.395 | 3.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| MRT | 1.0 | hr | 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 4 | IC50 | = | 3.2 | nM | 8.49 | Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibi... | 30500190 |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 5.0 | nM | 8.3 | FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30500190 | 10.1021/acs.jmedchem.8b01344 | ADMET | 5 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | No relevant target | 2 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | Transient receptor potential cation channel subfamily V member 4 | 1 |
Data from ChEMBL 36 via Core Engine