Compound Detail
CHEMBL4759786
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O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Br)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
Basic Information
| ChEMBL ID | CHEMBL4759786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XITPMXLFDXMVAW-DBJAZQRGSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
732.5
MW (Da)
6.98
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.49 | 7.985 | 3.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Mus musculus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 3.2 | nM | 8.49 | Inverse agonist activity at Gal4-fused RORgammat (unknown origin) | 32882417 |
| Nuclear receptor ROR-gamma | EC50 | = | 33.0 | nM | 7.48 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 32882417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32882417 | 10.1016/j.bmcl.2020.127521 | ADMET | 3 |
| 32882417 | 10.1016/j.bmcl.2020.127521 | Nuclear receptor ROR-gamma | 2 |
Data from ChEMBL 36 via Core Engine