Compound Detail
CHEMBL234737
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Basic Information
| ChEMBL ID | CHEMBL234737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIOCRGOBAHXAAI-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
0.00
ALogP
6
HBA
4
HBD
141.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.58
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Elastase CHEMBL1075146 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.63 | 5.63 | 2339.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 26.0 | nM | 7.58 | Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase... | 19053764 |
| Carbonic anhydrase 2 | Ki | = | 63.0 | nM | 7.2 | Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay | 19053764 |
| Elastase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nit... | 25462250 |
| Carbonic anhydrase 1 | Ki | = | 2339.0 | nM | 5.63 | Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay | 19053764 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Bacillus thermoproteolyticus thermolysin using Mca-Arg-Pro-Pro-Gly... | 25462250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053764 | 10.1021/jm800964f | Unchecked | 2 |
| 25462250 | 10.1016/j.ejmech.2014.10.009 | Elastase | 2 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Carbonic anhydrase 1 | 1 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Carbonic anhydrase 2 | 1 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Carbonic anhydrase 9 | 1 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Unchecked | 1 |
| 19053764 | 10.1021/jm800964f | 72 kDa type IV collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-9 | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-14 | 1 |
| 19053764 | 10.1021/jm800964f | Carbonic anhydrase 1 | 1 |
| 19053764 | 10.1021/jm800964f | Carbonic anhydrase 2 | 1 |
| 19053764 | 10.1021/jm800964f | Carbonic anhydrase 9 | 1 |
| 25462250 | 10.1016/j.ejmech.2014.10.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine