Compound Detail
CHEMBL4875667
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CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4875667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYYZXEPEVBXNNA-UHFFFAOYSA-N |
3
Targets
13
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
524.4
MW (Da)
3.44
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.0 | 6.4064 | 100.0 | 11 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 40.0 | % | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34464130 | 10.1021/acs.jmedchem.1c01197 | ADMET | 7 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Nuclear receptor ROR-gamma | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Unchecked | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Cytochrome P450 2D6 | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine