Compound Detail
CHEMBL3969443
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Cc1ccc(C(O)(c2ccc3nc(C#N)c(Cc4ccc(C(F)(F)F)cc4)c(C#N)c3c2)c2cnnn2C)c(C)n1
Basic Information
| ChEMBL ID | CHEMBL3969443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTHVPEXNFLOKBS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
5.01
ALogP
8
HBA
1
HBD
124.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 10.4 | 8.97 | 0.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 10.4 | 8.97 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.04 | nM | 10.4 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 0.04 | nM | 10.4 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Nuclear receptor ROR-gamma | Kd | = | 29.0 | nM | 7.54 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 29.0 | nM | 7.54 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
Data from ChEMBL 36 via Core Engine