Compound Detail
CHEMBL4562840
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Basic Information
| ChEMBL ID | CHEMBL4562840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBMNAPLQKUXPLE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
3.83
ALogP
4
HBA
4
HBD
90.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated... | 31415980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31415980 | 10.1016/j.ejmech.2019.111563 | 72 kDa type IV collagenase | 2 |
| 31415980 | 10.1016/j.ejmech.2019.111563 | Matrix metalloproteinase-9 | 2 |
Data from ChEMBL 36 via Core Engine