Compound Detail
CHEMBL4648849
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CCN(CC)C(=O)c1nc(-c2nnc(C(C)(C)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4648849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZBMJMWWRPOUKP-JTQLQIEISA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
630.5
MW (Da)
5.11
ALogP
9
HBA
2
HBD
138.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.68 | 6.985 | 21.0 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1293231 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.583 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 5.0 | nM | 8.3 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 21.0 | nM | 7.68 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 100.0 | nM | 7.0 | Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 510.0 | nM | 6.29 | Inverse agonist activity at RORgammat in human whole blood assessed as reduction... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 4 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-beta | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine