Compound Detail
CHEMBL5187038
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Basic Information
| ChEMBL ID | CHEMBL5187038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJABORXYWINGBT-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
1.10
ALogP
8
HBA
4
HBD
147.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.0
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase ColQ1 CHEMBL5169213 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Collagenase ColQ1 CHEMBL5169213 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Collagenase ColA CHEMBL5169235 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Collagenase ColH CHEMBL4630869 | Ki | 4.94 | 4.94 | 11600.0 | 1 |
| Collagenase ColG CHEMBL2268009 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase ColQ1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of Bacillus cereus ATCC 14579 collagenase unit of ColQ1 assessed as i... | 36154055 |
| Collagenase ColQ1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Bacillus cereus collagenase unit of N-terminal His6-tagged ColQ1 e... | 36154055 |
| Collagenase ColA | Ki | = | 3400.0 | nM | 5.47 | Inhibition of Bacillus cereus ATCC 14579 collagenase unit of ColA assessed as in... | 36154055 |
| Collagenase ColH | Ki | = | 11600.0 | nM | 4.94 | Inhibition of Clostridium histolyticum peptidase unit of ColH assessed as inhibi... | 36154055 |
| Collagenase ColG | Ki | = | 31000.0 | nM | 4.51 | Inhibition of Clostridium histolyticum collagenase unit of ColG assessed as inhi... | 36154055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColH | 5 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColQ1 | 5 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColG | 3 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColA | 3 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Unchecked | 3 |
| 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 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | HepG2 | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | HEK293 | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | NHDF | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | MDCK-II | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine