Compound Detail
CHEMBL331114
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Basic Information
| ChEMBL ID | CHEMBL331114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTOKQYCFEAMQLH-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
252.6
MW (Da)
0.92
ALogP
5
HBA
2
HBD
109.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
| Collagenase CHEMBL2095216 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 4.0 | nM | 8.4 | Inhibitory activity against human isoenzyme Carbonic anhydrase II | 11020282 |
| Carbonic anhydrase 4 | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against bCA -IV | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 13000.0 | nM | 4.89 | Inhibitory activity against Matrix metalloprotease-9 | 11020282 |
| 72 kDa type IV collagenase | Ki | = | 14000.0 | nM | 4.85 | Inhibitory activity against Matrix metalloprotease-2 | 11020282 |
| Neutrophil collagenase | Ki | = | 16000.0 | nM | 4.8 | Inhibitory activity against Matrix metalloprotease-8 | 11020282 |
| Carbonic anhydrase 1 | Ki | = | 17000.0 | nM | 4.77 | Inhibitory activity against human isoenzyme Carbonic anhydrase I | 11020282 |
| Collagenase | Ki | = | 29000.0 | nM | 4.54 | Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... | 11020282 |
| Interstitial collagenase | Ki | = | 30000.0 | nM | 4.52 | Inhibitory activity against matrix metalloprotease-1 | 11020282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020282 | 10.1021/jm000027t | Interstitial collagenase | 1 |
| 11020282 | 10.1021/jm000027t | 72 kDa type IV collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Neutrophil collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Matrix metalloproteinase-9 | 1 |
| 11020282 | 10.1021/jm000027t | Collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 1 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 2 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine