Compound Detail
CHEMBL2047536
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Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12
Basic Information
| ChEMBL ID | CHEMBL2047536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DACARRUBIAXSBX-IBGZPJMESA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
2.41
ALogP
8
HBA
4
HBD
164.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.52 | 10.52 | 0.0 | 2 |
| Cartilage CHEMBL613438 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 6.18 | 6.18 | 655.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.03 | nM | 10.52 | Inhibition of human recombinant MMP13 using MCA-Pro-Cha-Gly-Nva-His-Ala-Dpa-NH2 ... | 22175799 |
| Collagenase 3 | IC50 | = | 0.03 | nM | 10.52 | Inhibition of MMP-13 (unknown origin) | 34157437 |
| Cartilage | IC50 | = | 20.0 | nM | 7.7 | Inhibition of collagen degradation in bovine articular cartilage assessed as inh... | 22175799 |
| Macrophage metalloelastase | IC50 | = | 655.0 | nM | 6.18 | Inhibition of human recombinant MMP12 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.... | 22175799 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant aggrecanase 1 using aggrecan-IGD as substrate me... | 22175799 |
| Neutrophil collagenase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of human recombinant MMP8 using MCA-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.A... | 22175799 |
| Stromelysin-1 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of human recombinant MMP3 using MCAArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Ar... | 22175799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22175799 | 10.1021/jm201152u | Rattus norvegicus | 10 |
| 22175799 | 10.1021/jm201152u | Unchecked | 9 |
| 22175799 | 10.1021/jm201152u | ADMET | 6 |
| 22175799 | 10.1021/jm201152u | Plasma | 5 |
| 22175799 | 10.1021/jm201152u | Cartilage | 2 |
| 22175799 | 10.1021/jm201152u | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Collagenase 3 | 1 |
| 22175799 | 10.1021/jm201152u | MMP-2/MMP-13 | 1 |
| 22175799 | 10.1021/jm201152u | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 22175799 | 10.1021/jm201152u | Matrilysin | 1 |
| 22175799 | 10.1021/jm201152u | Matrix metalloproteinase-14 | 1 |
| 22175799 | 10.1021/jm201152u | Collagenase 3 | 1 |
| 22175799 | 10.1021/jm201152u | Macrophage metalloelastase | 1 |
| 22175799 | 10.1021/jm201152u | Matrix metalloproteinase-9 | 1 |
| 22175799 | 10.1021/jm201152u | Neutrophil collagenase | 1 |
| 22175799 | 10.1021/jm201152u | Interstitial collagenase | 1 |
| 22175799 | 10.1021/jm201152u | Stromelysin-1 | 1 |
| 22175799 | 10.1021/jm201152u | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine