Compound Detail
CHEMBL4649882
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CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C12CC(C1)C2
Basic Information
| ChEMBL ID | CHEMBL4649882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFUYWGXFDKATDI-HGTVVZKYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
657.6
MW (Da)
4.86
ALogP
7
HBA
3
HBD
128.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.77
EC50 1 meas. best 6.7
IC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.77 | 9.77 | 0.2 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 6.7 | 6.7 | 201.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.17 | nM | 9.77 | Binding affinity to human RORgamma LBD by thermofluor thermal shift assay | 32336498 |
| Nuclear receptor ROR-gamma | IC50 | = | 9.3 | nM | 8.03 | Inverse agonist activity at human RORgammat LBD by M1H cell based assay | 32336498 |
| Nuclear receptor ROR-gamma | EC50 | = | 201.0 | nM | 6.7 | Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... | 32336498 |
| Nuclear receptor ROR-beta | Kd | = | 4100.0 | nM | 5.39 | Binding affinity to human RORbeta by thermofluor assay | 32336498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor ROR-gamma | 5 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | No relevant target | 2 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 32336498 | 10.1016/j.bmcl.2020.127205 | Nuclear receptor ROR-beta | 1 |
Data from ChEMBL 36 via Core Engine