Compound Detail
CHEMBL4852181
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CCS(=O)(=O)c1ccc(C(Cn2cccn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4852181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDHYHURXJQFALZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
4.41
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 63.0 | nM | 7.2 | Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived c... | 34464130 |
| Unchecked | IC50 | = | 360.0 | nM | 6.44 | Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-... | 34464130 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human ERG | 34464130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34464130 | 10.1021/acs.jmedchem.1c01197 | ADMET | 4 |
| 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