Compound Detail
CHEMBL123382
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Basic Information
| ChEMBL ID | CHEMBL123382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPWMZTRXCCYTDM-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
0.89
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.11 | 7.11 | 77.6 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.08 | 7.08 | 83.2 | 2 |
| Collagenase CHEMBL2095216 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.91 | 6.91 | 123.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.0 | nM | 8.3 | Inhibitory activity against human isoenzyme Carbonic anhydrase II | 11020282 |
| Carbonic anhydrase 4 | Ki | = | 39.0 | nM | 7.41 | Inhibitory activity against bCA -IV | 11020282 |
| Carbonic anhydrase 1 | Ki | = | 50.0 | nM | 7.3 | Inhibitory activity against human isoenzyme Carbonic anhydrase I | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 78.0 | nM | 7.11 | Inhibitory activity against Matrix metalloprotease-9 | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 77.62 | nM | 7.11 | Inhibition of MMP9 | 17275314 |
| 72 kDa type IV collagenase | Ki | = | 84.0 | nM | 7.08 | Inhibitory activity against Matrix metalloprotease-2 | 11020282 |
| 72 kDa type IV collagenase | Ki | = | 83.18 | nM | 7.08 | Inhibition of MMP2 | 17275314 |
| Collagenase | Ki | = | 95.0 | nM | 7.02 | Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... | 11020282 |
| Neutrophil collagenase | Ki | = | 123.0 | nM | 6.91 | Inhibitory activity against Matrix metalloprotease-8 | 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 |
| 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