Compound Detail
CHEMBL4445354
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CCS(=O)(=O)c1ccc([C@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4445354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJJYGXDBXQAVQG-KRWDZBQOSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
3.61
ALogP
5
HBA
3
HBD
112.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.1 | 6.2667 | 79.4 | 3 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Mus musculus |
| F | - | % | Rattus norvegicus |
| F | 28.0 | % | Mus musculus |
| Fu | 0.1 | - | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 79.43 | nM | 7.1 | Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of ... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 794.33 | nM | 6.1 | Displacement of tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phe... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 2511.89 | nM | 5.6 | Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 3981.07 | nM | 5.4 | Displacement of tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phe... | 31223457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223457 | 10.1021/acsmedchemlett.9b00158 | ADMET | 14 |
| 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 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine