Compound Detail
CHEMBL4859021
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O=S1(=O)CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
Basic Information
| ChEMBL ID | CHEMBL4859021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEVGQAWENLOSKD-RBZQAINGSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
5.68
ALogP
5
HBA
1
HBD
80.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.06 | 7.68 | 8.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.683 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 8.7 | nM | 8.06 | Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat e... | 33591748 |
| Nuclear receptor ROR-gamma | EC50 | = | 50.0 | nM | 7.3 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 33591748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33591748 | 10.1021/acs.jmedchem.0c01992 | ADMET | 10 |
| 33591748 | 10.1021/acs.jmedchem.0c01992 | Nuclear receptor ROR-gamma | 2 |
Data from ChEMBL 36 via Core Engine