Compound Detail
CHEMBL4877087
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Basic Information
| ChEMBL ID | CHEMBL4877087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZEOXTMGYZKQHV-UHFFFAOYSA-N |
6
Targets
12
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
390.9
MW (Da)
1.76
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.41 | 7.122 | 39.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.66 | 6.4833 | 220.0 | 3 |
| A disintegrin and metalloproteinase with thrombospondin motifs 1 CHEMBL5133 | IC50 | 6.48 | 6.48 | 328.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1944.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3978.3 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33719441 | 10.1021/acs.jmedchem.0c02008 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 3 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | ADMET | 3 |
| 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 | 72 kDa type IV collagenase | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 33719441 | 10.1021/acs.jmedchem.0c02008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine