Compound Detail
CHEMBL2337697
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Basic Information
| ChEMBL ID | CHEMBL2337697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTMSEVQRJBBBAY-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
323.3
MW (Da)
0.66
ALogP
6
HBA
3
HBD
117.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 0.43 | nM | 9.37 | Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala... | 23376997 |
| Collagenase 3 | IC50 | = | 0.65 | nM | 9.19 | Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Al... | 23376997 |
| Matrix metalloproteinase-14 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gl... | 23376997 |
| Interstitial collagenase | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human recombinant MMP1 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala... | 23376997 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human recombinant ADAMTS5 expressed in HEK293 cells using Abz-TESE... | 23376997 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwL... | 23376997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23376997 | 10.1016/j.ejmech.2012.12.058 | Matrix metalloproteinase-14 | 1 |
| 23376997 | 10.1016/j.ejmech.2012.12.058 | Collagenase 3 | 1 |
| 23376997 | 10.1016/j.ejmech.2012.12.058 | 72 kDa type IV collagenase | 1 |
| 23376997 | 10.1016/j.ejmech.2012.12.058 | Interstitial collagenase | 1 |
| 23376997 | 10.1016/j.ejmech.2012.12.058 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 23376997 | 10.1016/j.ejmech.2012.12.058 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
Data from ChEMBL 36 via Core Engine