Compound Detail
CHEMBL228176
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Basic Information
| ChEMBL ID | CHEMBL228176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJOVXZAUKZMBRM-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
2.90
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.02
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.23 | 5.23 | 5900.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 95.0 | nM | 7.02 | Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method | 17276072 |
| Matrix metalloproteinase-9 | IC50 | = | 1830.0 | nM | 5.74 | Inhibition of human recombinant MMP9 expressed in mouse myeloma cells | 17276072 |
| 72 kDa type IV collagenase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human recombinant MMP2 expressed in mouse myeloma cells | 17276072 |
| Carbonic anhydrase 1 | Ki | = | 5900.0 | nM | 5.23 | Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method | 17276072 |
| Carbonic anhydrase 9 | Ki | = | 8700.0 | nM | 5.06 | Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method | 17276072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276072 | 10.1016/j.bmc.2007.01.023 | Carbonic anhydrase 1 | 1 |
| 17276072 | 10.1016/j.bmc.2007.01.023 | Carbonic anhydrase 2 | 1 |
| 17276072 | 10.1016/j.bmc.2007.01.023 | Carbonic anhydrase 9 | 1 |
| 17276072 | 10.1016/j.bmc.2007.01.023 | 72 kDa type IV collagenase | 1 |
| 17276072 | 10.1016/j.bmc.2007.01.023 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine