Compound Detail
CHEMBL4169028
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CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3Oc3ccc(C#N)cc3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL4169028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSQATYKICZFOPW-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
5.08
ALogP
8
HBA
2
HBD
138.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.26 | 6.8767 | 55.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 55.0 | nM | 7.26 | Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to ... | 30095900 |
| Nuclear receptor ROR-gamma | IC50 | = | 66.0 | nM | 7.18 | Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)t... | 30095900 |
| Nuclear receptor ROR-gamma | IC50 | = | 640.0 | nM | 6.19 | Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition... | 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 | No relevant target | 1 |
| 30095900 | 10.1021/acs.jmedchem.8b00783 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine