Compound Detail
CHEMBL3973915
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COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1cc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL3973915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HERRXBWYJBLMNI-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
595.0
MW (Da)
7.13
ALogP
7
HBA
1
HBD
73.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.46 | 7.9767 | 3.5 | 3 |
| Unchecked CHEMBL612545 | Kd | 8.46 | 7.9767 | 3.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 3.5 | nM | 8.46 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 3.5 | nM | 8.46 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 7.8 | nM | 8.11 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 7.8 | nM | 8.11 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 44.0 | nM | 7.36 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 44.0 | nM | 7.36 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
Data from ChEMBL 36 via Core Engine