Compound Detail
CHEMBL4167096
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CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL4167096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRBTZUDQYOBYPO-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
4.60
ALogP
7
HBA
1
HBD
109.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.7 | 7.8033 | 2.0 | 3 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 36.0 | % | Rattus norvegicus |
| Fu | 0.0006 | - | Homo sapiens |
| T1/2 | 4.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 2.0 | nM | 8.7 | Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)t... | 30095900 |
| Nuclear receptor ROR-gamma | IC50 | = | 30.0 | nM | 7.52 | Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to ... | 30095900 |
| Nuclear receptor ROR-gamma | IC50 | = | 65.0 | nM | 7.19 | Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition... | 30095900 |
| Nuclear receptor ROR-alpha | IC50 | = | 6200.0 | nM | 5.21 | Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition o... | 30095900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Nuclear receptor ROR-gamma | 5 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Rattus norvegicus | 5 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | ADMET | 4 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Hepatocyte | 2 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Nuclear receptor ROR-alpha | 2 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Unchecked | 1 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | No relevant target | 1 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Nuclear receptor ROR-beta | 1 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine