Compound Detail
CHEMBL4850670
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Basic Information
| ChEMBL ID | CHEMBL4850670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYKPTYVBUHPMNZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
0.32
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 6.15 | 6.15 | 715.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.93 | 5.93 | 1167.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.83 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 715.0 | nM | 6.15 | Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl... | 33719441 |
| Unchecked | IC50 | = | 1167.0 | nM | 5.93 | Inhibition of rat recombinant ADAMTS-5 assessed as cleavage of fluorescent subst... | 33719441 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... | 33719441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33719441 | 10.1021/acs.jmedchem.0c02008 | ADMET | 4 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Unchecked | 3 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Cytochrome P450 3A4 | 2 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | A disintegrin and metalloproteinase with thrombospondin motifs 1 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Cytochrome P450 1A2 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Cytochrome P450 2C19 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Cytochrome P450 2C9 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Cytochrome P450 2D6 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine