Compound Detail
CHEMBL3921394
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COc1ccc(C(O)(c2ccc3nc(OC)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncs2)cn1
Basic Information
| ChEMBL ID | CHEMBL3921394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HESKYEVXASVNSF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
570.1
MW (Da)
5.82
ALogP
9
HBA
1
HBD
95.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.85 | 8.635 | 1.4 | 2 |
| Unchecked CHEMBL612545 | Kd | 8.85 | 8.635 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 1.4 | nM | 8.85 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 1.4 | nM | 8.85 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 3.8 | nM | 8.42 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 3.8 | nM | 8.42 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
Data from ChEMBL 36 via Core Engine