Compound Detail
CHEMBL3105681
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CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL3105681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRWNPFJXINLSNF-UHFFFAOYSA-N |
4
Targets
17
Activities
3
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
6.32
ALogP
6
HBA
1
HBD
93.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 8.1
EC50 4 meas. best 8.1
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.1 | 8.05 | 8.0 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.1 | 7.645 | 7.9 | 8 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | Ki | 7.4 | 7.4 | 39.8 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 7.2 | 7.1633 | 63.1 | 3 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | EC50 | 6.8 | 6.8 | 158.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 53152.5 | ng.hr.mL-1 | Mus musculus |
| CL | 17.8 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2764.97 | nM | Mus musculus |
| Cmax | 23000.0 | nM | Mus musculus |
| F | 48.0 | % | Mus musculus |
| F | 48.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine