Compound Detail
CHEMBL3313999
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Cc1c(C(=O)N[C@H]2C[C@H](C(=O)O)C2)cc(-c2ccc(-[n+]3cccn3C(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3313999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVBBQMPLAOCUDM-MCZWQBSQSA-O |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.8
MW (Da)
6.59
ALogP
4
HBA
2
HBD
80.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
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 | Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed... | 24502334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24502334 | 10.1021/jm401901d | Nuclear receptor ROR-gamma | 1 |
Data from ChEMBL 36 via Core Engine