Compound Detail
CHEMBL3689048
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COc1cc(C(C)C(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)ccc1NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL3689048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJOHMPNMJMXUFX-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
531.0
MW (Da)
4.34
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
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 | Ki | = | 0.4 | nM | 9.4 | FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested... | - |
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 16.0 | nM | 7.8 | FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested... | - |
Data from ChEMBL 36 via Core Engine