Compound Detail
CHEMBL4161408
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Basic Information
| ChEMBL ID | CHEMBL4161408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSWTVIGVYJRYAZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
5.04
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.96 | 6.8367 | 110.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 110.0 | nM | 6.96 | Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)t... | 30095900 |
| Nuclear receptor ROR-gamma | IC50 | = | 158.49 | nM | 6.8 | Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 180.0 | nM | 6.75 | Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to ... | 30095900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Nuclear receptor ROR-gamma | 4 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Nuclear receptor ROR-gamma | 4 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | No relevant target | 2 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine