Compound Detail
CHEMBL514794
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Basic Information
| ChEMBL ID | CHEMBL514794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYFRREJCFXFNRR-UHFFFAOYSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
3.23
ALogP
4
HBA
2
HBD
84.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.17 | 7.9738 | 0.7 | 8 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.67 | nM | 9.17 | Inhibition of MMP13 (unknown origin) using acetyl-Pro-Leu-Gly-[2-mercapto-4-meth... | 26653735 |
| Collagenase 3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human MMP13 | 19042129 |
| Collagenase 3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant MMP13 expressed in Escherichia coli | 18358729 |
| Collagenase 3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of MMP13 (unknown origin) | 25265401 |
| Collagenase 3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of MMP13 (unknown origin) using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-G... | 26653735 |
| Collagenase 3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of MMP13 (unknown origin) using APMA as substrate preincubated for 15... | 34245949 |
| Collagenase 3 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 col... | 25330343 |
| Collagenase 3 | IC50 | = | 110.0 | nM | 6.96 | Non-competitive inhibition of full-length recombinant human MMP-13 assessed as f... | 25330343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25330343 | 10.1021/jm501284e | Collagenase 3 | 5 |
| 25330343 | 10.1021/jm501284e | Cytochrome P450 3A4 | 4 |
| 25330343 | 10.1021/jm501284e | Cytochrome P450 2C8 | 2 |
| 25330343 | 10.1021/jm501284e | Cytochrome P450 2B6 | 2 |
| 25330343 | 10.1021/jm501284e | Cytochrome P450 1A2 | 2 |
| 25330343 | 10.1021/jm501284e | Cytochrome P450 2C9 | 2 |
| 25330343 | 10.1021/jm501284e | Cytochrome P450 2C19 | 2 |
| 25330343 | 10.1021/jm501284e | Cytochrome P450 2D6 | 2 |
| 26653735 | 10.1021/acs.jmedchem.5b01434 | Collagenase 3 | 2 |
| 25330343 | 10.1021/jm501284e | Caspase-7 | 1 |
| 25330343 | 10.1021/jm501284e | Coagulation factor X | 1 |
| 25330343 | 10.1021/jm501284e | Cathepsin S | 1 |
| 25330343 | 10.1021/jm501284e | Procathepsin L | 1 |
| 25330343 | 10.1021/jm501284e | Cathepsin K | 1 |
| 25330343 | 10.1021/jm501284e | Caspase-5 | 1 |
| 25330343 | 10.1021/jm501284e | Caspase-3 | 1 |
| 34245949 | 10.1016/j.ejmech.2021.113666 | ADMET | 1 |
| 25330343 | 10.1021/jm501284e | Caspase-1 | 1 |
| 25330343 | 10.1021/jm501284e | Cathepsin D | 1 |
| 25330343 | 10.1021/jm501284e | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine