Compound Detail
CHEMBL4646821
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CCCN(CC)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
Basic Information
| ChEMBL ID | CHEMBL4646821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBSXMILZDBUIJQ-LBPRGKRZSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
633.5
MW (Da)
4.72
ALogP
7
HBA
3
HBD
128.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.59
EC50 1 meas. best 6.3
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.59 | 8.59 | 2.6 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 6.3 | 6.3 | 495.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 2.6 | nM | 8.59 | Binding affinity to human RORgamma LBD by thermofluor thermal shift assay | 32336498 |
| Nuclear receptor ROR-gamma | IC50 | = | 6.0 | nM | 8.22 | Inverse agonist activity at human RORgammat LBD by M1H cell based assay | 32336498 |
| Nuclear receptor ROR-gamma | EC50 | = | 495.0 | nM | 6.3 | Inverse agonist activity at RORgammat in human whole blood assessed as inhibitio... | 32336498 |
| Nuclear receptor ROR-beta | Kd | = | 42000.0 | nM | 4.38 | 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