Compound Detail
CHEMBL4441860
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N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@](O)(CO)C2)c(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL4441860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYEDADXYHIHBDG-DOTOQJQBSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.9
MW (Da)
1.20
ALogP
8
HBA
2
HBD
148.7
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 310.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 66.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| MRT | 0.2 | 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 | = | 20.0 | nM | 7.7 | Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibi... | 30500190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30500190 | 10.1021/acs.jmedchem.8b01344 | ADMET | 5 |
| 30500190 | 10.1021/acs.jmedchem.8b01344 | Transient receptor potential cation channel subfamily V member 4 | 1 |
Data from ChEMBL 36 via Core Engine