Compound Detail
CHEMBL3931712
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CCc1nc2ccc(C(O)(c3cnnn3C)C3CN(S(C)(=O)=O)C3)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3931712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUXPDVKFLJRDSN-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
594.1
MW (Da)
4.32
ALogP
7
HBA
1
HBD
101.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.64 | 9.15 | 0.2 | 3 |
| Unchecked CHEMBL612545 | Kd | 9.64 | 9.15 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.23 | nM | 9.64 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 0.23 | nM | 9.64 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 0.25 | nM | 9.6 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 0.25 | nM | 9.6 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 6.1 | nM | 8.21 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 6.1 | nM | 8.21 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
Data from ChEMBL 36 via Core Engine