Compound Detail
CHEMBL5184569
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Basic Information
| ChEMBL ID | CHEMBL5184569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJBCYCWPLLYLPI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
3.93
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Collagenase ColH CHEMBL4630869 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 9.0 | nM | 8.05 | Inhibition of human MMP-2 assessed as inhibition constant using AcProLeuGly-S-Le... | 36154055 |
| Neutrophil collagenase | Ki | = | 13.0 | nM | 7.89 | Inhibition of human MMP-8 assessed as inhibition constant using AcProLeuGly-S-Le... | 36154055 |
| Collagenase ColH | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Clostridium histolyticum CoLH using M MOCAcPro-Leu-Gly-Leu-A2pr-(D... | 36154055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColH | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | 72 kDa type IV collagenase | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine