Compound Detail
CHEMBL3218916
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Basic Information
| ChEMBL ID | CHEMBL3218916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZWUNZRMANFRAO-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
405.3
MW (Da)
3.86
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
EC50 1 meas. best 6.32
Ki 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-alpha CHEMBL5868 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | EC50 | 6.32 | 6.32 | 480.0 | 1 |
| Nuclear receptor ROR-alpha CHEMBL5868 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Nuclear receptor ROR-beta CHEMBL3091268 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-alpha | Ki | = | 220.0 | nM | 6.66 | Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand bindi... | - |
| Nuclear receptor ROR-alpha | EC50 | = | 480.0 | nM | 6.32 | Inverse agonist activity at GAL4-fused ROR alpha (unknown origin) expressed in H... | - |
| Nuclear receptor ROR-alpha | IC50 | = | 500.0 | nM | 6.3 | Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... | - |
| Nuclear receptor ROR-beta | IC50 | = | 1500.0 | nM | 5.82 | Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 3200.0 | nM | 5.5 | Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5303304 | U2OS | 6 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 5 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 4 |
| - | 10.1039/C3MD00005B | Plasma | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.1039/C3MD00005B | Nuclear receptor ROR-alpha | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
Data from ChEMBL 36 via Core Engine