Compound Detail
CHEMBL4872141
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CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4872141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZUSAUVLJFVZBH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
580.5
MW (Da)
3.60
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.1 | 7.0933 | 79.4 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.96 | 5.96 | 1100.0 | 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 |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 79.4 | nM | 7.1 | Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was ... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 79.4 | nM | 7.1 | FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900).... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 83.0 | nM | 7.08 | Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived c... | 34464130 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Suppression of IL-17A production in human Th17 cells incubated for 4 days by IL-... | 34464130 |
| Cytochrome P450 2D6 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CYP2D6 in human liver microsomes | 34464130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | ADMET | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | Cytochrome P450 2D6 | 1 |
| 34464130 | 10.1021/acs.jmedchem.1c01197 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine