Compound Detail
CHEMBL2431029
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Basic Information
| ChEMBL ID | CHEMBL2431029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPWBTJDQYIYLND-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
415.3
MW (Da)
1.81
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... | 24044434 |
| Matrix metalloproteinase-9 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... | 24044434 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... | 24044434 |
| Matrix metalloproteinase-14 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of recombinant human MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gl... | 24044434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24044434 | 10.1021/jm4011753 | Matrix metalloproteinase-9 | 1 |
| 24044434 | 10.1021/jm4011753 | Matrix metalloproteinase-14 | 1 |
| 24044434 | 10.1021/jm4011753 | 72 kDa type IV collagenase | 1 |
| 24044434 | 10.1021/jm4011753 | Interstitial collagenase | 1 |
| 24044434 | 10.1021/jm4011753 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine