Compound Detail
CHEMBL4638627
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(O)CNC(=O)c1nc(C(=O)N2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
Basic Information
| ChEMBL ID | CHEMBL4638627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMZHFKXXDABZPQ-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
4.17
ALogP
7
HBA
3
HBD
128.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.2
EC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.24 | 7.24 | 58.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.2 | 6.7667 | 63.1 | 3 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.15 | 6.15 | 708.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 1.35 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 58.0 | nM | 7.24 | Inverse agonist activity at human RORgammat LBD by M1H cell based assay | 32336498 |
| Unchecked | IC50 | = | 63.1 | nM | 7.2 | RORgamma Gal4 Reporter Gene Assay (REN): Cells were incubated for additional 16 ... | - |
| Unchecked | IC50 | = | 79.4 | nM | 7.1 | RORgamma Gal4 Reporter Gene Assay (FF): Cells were incubated for additional 16 h... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 708.0 | nM | 6.15 | Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... | 32336498 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | RORgamma Gal4 Reporter Gene Assay (FRET): Determination of a ligand mediated Gal... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor ROR-gamma | 4 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | ADMET | 2 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | No relevant target | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 1A2 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2C19 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2C8 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2C9 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 2D6 | 1 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine