Compound Detail
CHEMBL3987098
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Cc1oc2c(c1CC(=O)/N=c1\scc(-c3ccc(OC(F)(F)F)c(Cl)c3)n1COC(=O)[C@@H](N)C(C)C)c(=O)n(C)c(=O)n2C
Basic Information
| ChEMBL ID | CHEMBL3987098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJFAWSAGOMZKPI-RAXQPMNESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
658.1
MW (Da)
3.37
ALogP
12
HBA
1
HBD
153.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 7.05 | 7.05 | 88.5 | 1 |
| Transient receptor potential cation channel subfamily V member 4 CHEMBL3119 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
| Transient receptor potential cation channel subfamily V member 3 CHEMBL5522 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
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 | = | 88.5 | nM | 7.05 | Radiometric Calcium Assay: The inhibition of TRPA1 receptor activation was measu... | - |
| Transient receptor potential cation channel subfamily V member 4 | IC50 | = | 2350.0 | nM | 5.63 | Radiometric Calcium Assay: The inhibition of TRPA1 receptor activation was measu... | - |
| Transient receptor potential cation channel subfamily V member 3 | IC50 | = | 2810.0 | nM | 5.55 | Radiometric Calcium Assay: The inhibition of TRPA1 receptor activation was measu... | - |
Data from ChEMBL 36 via Core Engine