Compound Detail
CHEMBL1683471
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Basic Information
| ChEMBL ID | CHEMBL1683471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGDPHHMFGCHIEB-XPKAQORNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
1.19
ALogP
5
HBA
2
HBD
123.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 7.48 | 7.48 | 33.2 | 1 |
| Carbonic anhydrase 5B, mitochondrial CHEMBL3969 | Ki | 7.27 | 7.27 | 54.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.65 | 5.65 | 2254.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.26 | 5.26 | 5513.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 33.2 | nM | 7.48 | Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 h... | 21300547 |
| Carbonic anhydrase 5B, mitochondrial | Ki | = | 54.1 | nM | 7.27 | Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 h... | 21300547 |
| Carbonic anhydrase 2 | Ki | = | 2254.0 | nM | 5.65 | Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydrat... | 21300547 |
| Carbonic anhydrase 1 | Ki | = | 5513.0 | nM | 5.26 | Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydrat... | 21300547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21300547 | 10.1016/j.bmcl.2011.01.050 | Carbonic anhydrase 1 | 1 |
| 21300547 | 10.1016/j.bmcl.2011.01.050 | Carbonic anhydrase 2 | 1 |
| 21300547 | 10.1016/j.bmcl.2011.01.050 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 21300547 | 10.1016/j.bmcl.2011.01.050 | Carbonic anhydrase 5B, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine