Compound Detail
CHEMBL4094673
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Basic Information
| ChEMBL ID | CHEMBL4094673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDMHVXDIUPIFCJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
1.27
ALogP
7
HBA
4
HBD
145.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19580.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
| Neutrophil collagenase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27966948 |
| Stromelysin-2 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of APMA-activated recombinant human MMP-10 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
| 72 kDa type IV collagenase | IC50 | = | 660.0 | nM | 6.18 | Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27966948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27966948 | 10.1021/acs.jmedchem.6b01007 | 72 kDa type IV collagenase | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Collagenase 3 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Neutrophil collagenase | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Stromelysin-2 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Cytochrome P450 3A4 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine