Compound Detail
CHEMBL425044
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Basic Information
| ChEMBL ID | CHEMBL425044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNCGPUJPMPRVLW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
2.88
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.1
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL4211 | Ki | 7.1 | 7.1 | 79.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.85 | 4.85 | 14250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 79.0 | nM | 7.1 | Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow... | 16539401 |
| Carbonic anhydrase 2 | Ki | = | 133.0 | nM | 6.88 | Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... | 16539401 |
| Unchecked | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of bacterial ImiS expressed in Escherichia coli BL21 (DE3) using imip... | 33479632 |
| Carbonic anhydrase 1 | Ki | = | 14250.0 | nM | 4.85 | Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... | 16539401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479632 | 10.1039/c9md00455f | Unchecked | 6 |
| 17482815 | 10.1016/j.bmcl.2007.04.063 | Unchecked | 2 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase 1 | 1 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase 2 | 1 |
| 16539401 | 10.1021/jm0512600 | Carbonic anhydrase | 1 |
| 16539401 | 10.1021/jm0512600 | Unchecked | 1 |
| 17482815 | 10.1016/j.bmcl.2007.04.063 | Carbonic anhydrase 1 | 1 |
| 17482815 | 10.1016/j.bmcl.2007.04.063 | Carbonic anhydrase 2 | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine