Compound Detail
CHEMBL3980860
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O=C1NC(=O)[C@](CNC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)C2CC2)(C2CC2)N1
Basic Information
| ChEMBL ID | CHEMBL3980860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHOUEQAOHDTLPY-KXBFYZLASA-N |
11
Targets
21
Activities
1
Assay Types
10
PK Parameters
12
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
2.38
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 21 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 8.7 | 8.4625 | 2.0 | 4 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 8.7 | 8.7 | 2.0 | 3 |
| ADAM metallopeptidase with thrombospondin type 1 motif 4 CHEMBL3988592 | IC50 | 8.7 | 7.85 | 2.0 | 2 |
| A disintegrin-like and metallopeptidase (Reprolysin type) with thrombospondin type 1 motif, 5 (Aggrecanase-2) CHEMBL3988600 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 6.57 | 6.57 | 268.0 | 2 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.09 | 6.09 | 804.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.46 | 4.46 | 35000.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.33 | 4.33 | 46952.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.3 | 4.3 | 50000.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.0 | 4.0 | 99710.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 532.23 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9007.02 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1600.0 | nM | Rattus norvegicus |
| Cmax | 6600.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 4.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Rattus norvegicus | 14 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 2 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Plasma | 2 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | 72 kDa type IV collagenase | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Stromelysin-1 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Macrophage metalloelastase | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Collagenase 3 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Matrix metalloproteinase-14 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Unchecked | 1 |
| 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 4 | 1 |
Data from ChEMBL 36 via Core Engine