Compound Detail
CHEMBL5219839
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N[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5219839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPPIOMVVZPSRDW-VWNXMTODSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
3.77
ALogP
6
HBA
3
HBD
117.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 17.9 | nM | 7.75 | Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate p... | 36202189 |
| 72 kDa type IV collagenase | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of MMP-2 (unknown origin) using fTHP-15(FAM) as substrate | 36202189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36202189 | 10.1016/j.bmcl.2022.129014 | 72 kDa type IV collagenase | 2 |
| 36202189 | 10.1016/j.bmcl.2022.129014 | Collagenase 3 | 1 |
| 36202189 | 10.1016/j.bmcl.2022.129014 | Collagen alpha-1(II) chain | 1 |
| 36202189 | 10.1016/j.bmcl.2022.129014 | Interstitial collagenase | 1 |
| 36202189 | 10.1016/j.bmcl.2022.129014 | Neutrophil collagenase | 1 |
| 36202189 | 10.1016/j.bmcl.2022.129014 | Matrix metalloproteinase-9 | 1 |
| 36202189 | 10.1016/j.bmcl.2022.129014 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine