Compound Detail
CHEMBL4648607
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CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2CC2CCCCC2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4648607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGOHBXPHETUBJO-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.8
MW (Da)
6.44
ALogP
8
HBA
2
HBD
118.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Kd 2 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.09 | 9.09 | 0.8 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.11 | 7.99 | 7.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.82 | nM | 9.09 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | Kd | = | 0.82 | nM | 9.09 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 7.8 | nM | 8.11 | Human Th17 Assay: The human Th17 assay tests the effect of RORγt modulatory comp... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 13.5 | nM | 7.87 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine