Compound Detail
CHEMBL5897038
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CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CN2CCCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5897038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRAQRAQWHMUGQB-INIZCTEOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
720.6
MW (Da)
6.67
ALogP
9
HBA
2
HBD
138.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Kd 1 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.49 | 9.49 | 0.3 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.32 | nM | 9.49 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 21.0 | nM | 7.68 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
Data from ChEMBL 36 via Core Engine