Compound Detail
CHEMBL3358455
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COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3358455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWZQGKUMJPPPFZ-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.0
MW (Da)
5.99
ALogP
8
HBA
1
HBD
86.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 10.62
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 10.62 | 9.4933 | 0.0 | 3 |
| Unchecked CHEMBL612545 | Kd | 10.62 | 8.93 | 0.0 | 2 |
| T-cell CHEMBL614309 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.024 | nM | 10.62 | Binding affinity to human wild type RORgammat ligand binding domain expressed in... | 25147600 |
| Nuclear receptor ROR-gamma | Kd | = | 0.024 | nM | 10.62 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 0.024 | nM | 10.62 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| T-cell | IC50 | = | 1.5 | nM | 8.82 | Inhibition of IL17 production in human CD4-positive T cells incubated for 3 days | 25147600 |
| Nuclear receptor ROR-gamma | IC50 | = | 2.5 | nM | 8.6 | Modulator activity at GAL4-tagged human RORgammat ligand binding domain expresse... | 25147600 |
| Nuclear receptor ROR-gamma | Kd | = | 57.0 | nM | 7.24 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
| Unchecked | Kd | = | 57.0 | nM | 7.24 | ThermoFluor® Assay: Bar-coded assay plates are robotically loaded onto a thermos... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25147600 | 10.1021/ml500219t | Nuclear receptor ROR-gamma | 3 |
| 25147600 | 10.1021/ml500219t | T-cell | 1 |
Data from ChEMBL 36 via Core Engine