Compound Detail
CHEMBL4752644
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N#Cc1cc2c(cc1C(F)(C(F)(F)F)C(F)(F)F)CC[C@H]1N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4752644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHXNYZOAPQIDHP-MUFCAHJZSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
678.6
MW (Da)
6.09
ALogP
5
HBA
1
HBD
115.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.89 | 7.83 | 13.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 8600.0 | nM | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.45 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 13.0 | nM | 7.89 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 32882417 |
| Nuclear receptor ROR-gamma | EC50 | = | 17.0 | nM | 7.77 | Inverse agonist activity at Gal4-fused RORgammat (unknown origin) | 32882417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32882417 | 10.1016/j.bmcl.2020.127521 | ADMET | 5 |
| 32882417 | 10.1016/j.bmcl.2020.127521 | Nuclear receptor ROR-gamma | 2 |
Data from ChEMBL 36 via Core Engine