Compound Detail
CHEMBL4642450
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C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4642450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHTPYXZPCVSSGB-HNNXBMFYSA-N |
1
Targets
4
Activities
2
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
6.24
ALogP
8
HBA
2
HBD
135.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Kd 2 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.46 | 9.46 | 0.3 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.28 | 8.25 | 5.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13069.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2300.0 | nM | Rattus norvegicus |
| F | 96.0 | % | Rattus norvegicus |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| Vd | 1.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.35 | nM | 9.46 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
| Nuclear receptor ROR-gamma | Kd | = | 0.35 | nM | 9.46 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 5.2 | nM | 8.28 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 6.0 | nM | 8.22 | 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 | ADMET | 7 |
| 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