Compound Detail
CHEMBL5177477
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Basic Information
| ChEMBL ID | CHEMBL5177477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHYCREODMJPRFJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
359.0
MW (Da)
0.54
ALogP
4
HBA
4
HBD
140.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase ColQ1 CHEMBL5169213 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase ColQ1 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 e... | 36154055 |
| Stromelysin-1 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human recombinant MMP-3 | 36154055 |
| Interstitial collagenase | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of human recombinant N-terminal his6-tagged MMP-1 expressed in HEK293... | 36154055 |
| 72 kDa type IV collagenase | IC50 | = | 79000.0 | nM | 4.1 | Inhibition of human recombinant MMP-2 | 36154055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColQ1 | 6 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColH | 4 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Unchecked | 4 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Bacillus cereus | 3 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColG | 2 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColA | 2 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Interstitial collagenase | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | 72 kDa type IV collagenase | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine