Compound Detail
CHEMBL121916
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Basic Information
| ChEMBL ID | CHEMBL121916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUEBJDNLBVTIQP-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
0.50
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.09 | 7.09 | 81.3 | 2 |
| Collagenase CHEMBL2095216 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.9 | 6.9 | 125.9 | 2 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 33.0 | nM | 7.48 | Inhibitory activity against human isoenzyme Carbonic anhydrase I | 11020282 |
| Carbonic anhydrase 4 | Ki | = | 38.0 | nM | 7.42 | Inhibitory activity against bCA -IV | 11020282 |
| Carbonic anhydrase 2 | Ki | = | 39.0 | nM | 7.41 | Inhibitory activity against human isoenzyme Carbonic anhydrase II | 11020282 |
| 72 kDa type IV collagenase | Ki | = | 82.0 | nM | 7.09 | Inhibitory activity against Matrix metalloprotease-2 | 11020282 |
| 72 kDa type IV collagenase | Ki | = | 81.28 | nM | 7.09 | Inhibition of MMP2 | 17275314 |
| Collagenase | Ki | = | 103.0 | nM | 6.99 | Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... | 11020282 |
| Neutrophil collagenase | Ki | = | 126.0 | nM | 6.9 | Inhibitory activity against Matrix metalloprotease-8 | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 126.0 | nM | 6.9 | Inhibitory activity against Matrix metalloprotease-9 | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 125.89 | nM | 6.9 | Inhibition of MMP9 | 17275314 |
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 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine