Compound Detail
CHEMBL4068241
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Basic Information
| ChEMBL ID | CHEMBL4068241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFKJDXKTPYNZRZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
1.80
ALogP
8
HBA
3
HBD
134.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.19 | 10.19 | 0.1 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10855.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.064 | nM | 10.19 | Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
| Neutrophil collagenase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27966948 |
| 72 kDa type IV collagenase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27966948 |
| Stromelysin-2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of APMA-activated recombinant human MMP-10 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Rattus norvegicus | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine