Compound Detail
CHEMBL4441287
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COc1nc2ccc(C(O)(c3cc(C)nc(C)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4441287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIJMRMFMPRUIDC-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.0
MW (Da)
5.10
ALogP
8
HBA
1
HBD
89.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.29
Kd 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 10.7 | 10.7 | 0.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.02 | nM | 10.7 | Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-... | 31010722 |
| Nuclear receptor ROR-gamma | IC50 | = | 5.1 | nM | 8.29 | Inverse agonist activity at GAL4-DNA binding domain-fused human full length RORg... | 31010722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31010722 | 10.1016/j.bmcl.2019.04.021 | Nuclear receptor ROR-gamma | 3 |
| 31010722 | 10.1016/j.bmcl.2019.04.021 | No relevant target | 2 |
| 31010722 | 10.1016/j.bmcl.2019.04.021 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine