Compound Detail
CHEMBL2047537
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
Basic Information
| ChEMBL ID | CHEMBL2047537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZRLAOXITNZAJA-FQEVSTJZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
573.5
MW (Da)
4.38
ALogP
6
HBA
3
HBD
125.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Cartilage CHEMBL613438 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human recombinant MMP13 using MCA-Pro-Cha-Gly-Nva-His-Ala-Dpa-NH2 ... | 22175799 |
| Cartilage | IC50 | = | 5.0 | nM | 8.3 | Inhibition of collagen degradation in bovine articular cartilage assessed as inh... | 22175799 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human recombinant aggrecanase 1 using aggrecan-IGD as substrate me... | 22175799 |
| Stromelysin-1 | IC50 | = | 15000.0 | nM | 4.82 | 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 | 4 |
| 22175799 | 10.1021/jm201152u | Matrilysin | 1 |
| 22175799 | 10.1021/jm201152u | 72 kDa type IV collagenase | 1 |
| 22175799 | 10.1021/jm201152u | Stromelysin-1 | 1 |
| 22175799 | 10.1021/jm201152u | Interstitial collagenase | 1 |
| 22175799 | 10.1021/jm201152u | Neutrophil collagenase | 1 |
| 22175799 | 10.1021/jm201152u | Matrix metalloproteinase-9 | 1 |
| 22175799 | 10.1021/jm201152u | Macrophage metalloelastase | 1 |
| 22175799 | 10.1021/jm201152u | Collagenase 3 | 1 |
| 22175799 | 10.1021/jm201152u | Matrix metalloproteinase-14 | 1 |
| 22175799 | 10.1021/jm201152u | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 22175799 | 10.1021/jm201152u | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 22175799 | 10.1021/jm201152u | Cartilage | 1 |
Data from ChEMBL 36 via Core Engine