Compound Detail
CHEMBL4872817
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Basic Information
| ChEMBL ID | CHEMBL4872817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWGLLJXXSHYVOK-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.9
MW (Da)
1.90
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.5 | 7.46 | 32.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.5 | 5.5 | 3190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 335.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 329.52 | nM | 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 5 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... | 33719441 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 38.0 | nM | 7.42 | In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ... | - |
| Unchecked | IC50 | = | 72.0 | nM | 7.14 | In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat... | - |
| 72 kDa type IV collagenase | IC50 | = | 140.0 | nM | 6.85 | In Vitro Assay: MMP2: Protocol 1: The basis for the assay is the cleavage of the... | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 3190.0 | nM | 5.5 | In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33719441 | 10.1021/acs.jmedchem.0c02008 | ADMET | 2 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
Data from ChEMBL 36 via Core Engine