Compound Detail
CHEMBL4213458
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Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
Basic Information
| ChEMBL ID | CHEMBL4213458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJAQXGCTELZGTH-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.4
MW (Da)
6.64
ALogP
5
HBA
1
HBD
63.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Kd 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 31.0 | nM | 7.51 | Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1... | 29079472 |
| Nuclear receptor ROR-gamma | IC50 | = | 180.0 | nM | 6.75 | Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to... | 29079472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29079472 | 10.1016/j.bmcl.2017.10.027 | Nuclear receptor ROR-gamma | 3 |
Data from ChEMBL 36 via Core Engine