Compound Detail
CHEMBL333896
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Basic Information
| ChEMBL ID | CHEMBL333896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOESHNWTIDIZCL-UHFFFAOYSA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
-0.13
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.52
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.06 | 7.06 | 87.1 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.06 | 7.06 | 87.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Collagenase CHEMBL2095216 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.86 | 6.86 | 137.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 30.0 | nM | 7.52 | Inhibitory activity against bCA -IV | 11020282 |
| Carbonic anhydrase 1 | Ki | = | 32.0 | nM | 7.5 | Inhibitory activity against human isoenzyme Carbonic anhydrase I | 11020282 |
| Carbonic anhydrase 2 | Ki | = | 35.0 | nM | 7.46 | Inhibitory activity against human isoenzyme Carbonic anhydrase II | 11020282 |
| 72 kDa type IV collagenase | IC50 | = | 87.1 | nM | 7.06 | Inhibition of MMP2 | 17275314 |
| 72 kDa type IV collagenase | Ki | = | 87.0 | nM | 7.06 | Inhibitory activity against Matrix metalloprotease-2 | 11020282 |
| Neutrophil collagenase | Ki | = | 125.0 | nM | 6.9 | Inhibitory activity against Matrix metalloprotease-8 | 11020282 |
| Collagenase | Ki | = | 130.0 | nM | 6.89 | Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 137.0 | nM | 6.86 | Inhibitory activity against Matrix metalloprotease-9 | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 138.04 | nM | 6.86 | 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