Compound Detail
CHEMBL4859817
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Cc1cc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4859817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPFPFDQDMXPEAH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
3.76
ALogP
5
HBA
3
HBD
121.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human recombinant MMP-13 using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-... | 37158732 |
| Plasmodium falciparum | IC50 | = | 590.0 | nM | 6.23 | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human eryt... | 34437804 |
| Neutrophil collagenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human recombinant MMP-8 incubated for 30 mins by fluorescence base... | 37158732 |
| Stromelysin-2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human recombinant MMP-10 using Mca-Aug-Pro-Lys-Pro-Val-Glu-Nval-Tr... | 37158732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34437804 | 10.1021/acs.jmedchem.1c00441 | HEK293 | 1 |
| 34437804 | 10.1021/acs.jmedchem.1c00441 | Plasmodium falciparum | 1 |
| 37158732 | 10.1021/acs.jmedchem.2c02107 | Collagenase 3 | 1 |
| 37158732 | 10.1021/acs.jmedchem.2c02107 | Interstitial collagenase | 1 |
| 37158732 | 10.1021/acs.jmedchem.2c02107 | 72 kDa type IV collagenase | 1 |
| 37158732 | 10.1021/acs.jmedchem.2c02107 | Neutrophil collagenase | 1 |
| 37158732 | 10.1021/acs.jmedchem.2c02107 | Matrix metalloproteinase-9 | 1 |
| 37158732 | 10.1021/acs.jmedchem.2c02107 | Stromelysin-2 | 1 |
| 37158732 | 10.1021/acs.jmedchem.2c02107 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine