Compound Detail
CHEMBL4636398
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C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4636398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFKBGFZQUSOIMX-NSHDSACASA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.5
MW (Da)
5.19
ALogP
6
HBA
3
HBD
108.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 1.7 | nM | 8.77 | Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 1 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine