Compound Detail
CHEMBL4458320
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CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4458320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNDQSYNAWXKDSD-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
602.5
MW (Da)
4.83
ALogP
5
HBA
3
HBD
112.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.5 | 7.7333 | 3.2 | 3 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 53.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Mus musculus |
| F | 5.0 | % | Rattus norvegicus |
| F | - | % | Mus musculus |
| Fu | 0.0072 | - | Homo sapiens |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 3.162 | nM | 8.5 | Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of ... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 25.12 | nM | 7.6 | Displacement of tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phe... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 39.81 | nM | 7.4 | Displacement of tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phe... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 50.12 | nM | 7.3 | Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518... | 31223457 |
| Nuclear receptor ROR-alpha | IC50 | = | 1995.26 | nM | 5.7 | Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (1... | 31223457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223457 | 10.1021/acsmedchemlett.9b00158 | ADMET | 12 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Nuclear receptor ROR-gamma | 7 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | No relevant target | 2 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Nuclear receptor ROR-alpha | 2 |
Data from ChEMBL 36 via Core Engine