Compound Detail
CHEMBL4463668
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CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4463668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJJYGXDBXQAVQG-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
13
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 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.4 | 7.34 | 39.8 | 3 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-... | 34464130 |
| Nuclear receptor ROR-gamma | IC50 | = | 39.81 | nM | 7.4 | Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518... | 31223457 |
| Nuclear receptor ROR-gamma | IC50 | = | 48.0 | nM | 7.32 | Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived c... | 34464130 |
| Nuclear receptor ROR-gamma | IC50 | = | 50.12 | nM | 7.3 | Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of ... | 31223457 |
| Nuclear receptor ROR-alpha | IC50 | = | 2511.89 | nM | 5.6 | 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 | Nuclear receptor ROR-gamma | 4 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | ADMET | 4 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | No relevant target | 2 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Nuclear receptor ROR-alpha | 2 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | ADMET | 1 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Nuclear receptor ROR-beta | 1 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Retinoic acid receptor alpha | 1 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Retinoic acid receptor beta | 1 |
| 31223457 | 10.1021/acsmedchemlett.9b00158 | Retinoic acid receptor gamma | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Nuclear receptor ROR-gamma | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Unchecked | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine