Compound Detail
CHEMBL4068176
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O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3cccc(F)c3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4068176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLUCCAMJMIYYED-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
3.30
ALogP
8
HBA
3
HBD
134.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.44 | 10.44 | 0.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2254.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| F | 38.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.036 | nM | 10.44 | Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
| Stromelysin-2 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of APMA-activated recombinant human MMP-10 using Cy3-PLGLK(Cy5Q)AR-NH... | 27966948 |
| 72 kDa type IV collagenase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27966948 |
| Stromelysin-1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of APMA-activated recombinant human MMP-3 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27966948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Unchecked | 8 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Collagenase 3 | 5 |
| 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 | 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 | Interstitial collagenase | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Stromelysin-1 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Matrilysin | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Matrix metalloproteinase-9 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Matrix metalloproteinase-14 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | MMP-2/MMP-13 | 1 |
| 27966948 | 10.1021/acs.jmedchem.6b01007 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine