Compound Detail
CHEMBL588491
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Basic Information
| ChEMBL ID | CHEMBL588491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXYALMVKRJSFTL-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
243.7
MW (Da)
1.35
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL1697676 | Ki | 6.02 | 6.02 | 950.0 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 6.0 | 6.0 | 990.0 | 1 |
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767 | Ki | 5.94 | 5.94 | 1140.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.98 | 4.98 | 10400.0 | 1 |
| Beta-carbonic anhydrase 1 CHEMBL5631 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 950.0 | nM | 6.02 | Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase a... | 21332115 |
| Carbonic anhydrase | Ki | = | 990.0 | nM | 6.0 | Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after ... | 21332115 |
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | Ki | = | 1140.0 | nM | 5.94 | Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydr... | 21332115 |
| Carbonic anhydrase 2 | Ki | = | 10400.0 | nM | 4.98 | Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stop... | 21332115 |
| Beta-carbonic anhydrase 1 | Ki | = | 11000.0 | nM | 4.96 | Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydr... | 21332115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21332115 | 10.1021/jm1013242 | Unchecked | 8 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Unchecked | 4 |
| 21332115 | 10.1021/jm1013242 | Carbonic anhydrase 2 | 2 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 5B, mitochondrial | 1 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 2 | 1 |
| 19962903 | 10.1016/j.bmc.2009.11.021 | Carbonic anhydrase 1 | 1 |
| 21332115 | 10.1021/jm1013242 | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | 1 |
| 21332115 | 10.1021/jm1013242 | Beta-carbonic anhydrase 1 | 1 |
| 21332115 | 10.1021/jm1013242 | Carbonic anhydrase | 1 |
| 21332115 | 10.1021/jm1013242 | Carbonic anhydrase 1 | 1 |
| 28319389 | 10.1021/acs.jnatprod.6b00950 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
Data from ChEMBL 36 via Core Engine