Compound Detail
CHEMBL3980600
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COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(C#N)c1Cc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3980600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULPKMRDWGSOKMR-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.15
ALogP
8
HBA
1
HBD
109.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 9.55 | 8.5833 | 0.3 | 3 |
| Unchecked CHEMBL612545 | Kd | 9.55 | 8.5833 | 0.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.28 | nM | 9.55 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 0.28 | nM | 9.55 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 0.52 | nM | 9.28 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 0.52 | nM | 9.28 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 120.0 | nM | 6.92 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 120.0 | nM | 6.92 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
Data from ChEMBL 36 via Core Engine