Compound Detail
CHEMBL512633
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Basic Information
| ChEMBL ID | CHEMBL512633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMGMALTZHHCWGS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
1.58
ALogP
3
HBA
3
HBD
119.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Beta-carbonic anhydrase 1 CHEMBL5631 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | Ki | = | 7.2 | nM | 8.14 | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... | 19438226 |
| Beta-carbonic anhydrase 1 | Ki | = | 7.5 | nM | 8.12 | Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... | 19438226 |
| Carbonic anhydrase 2 | Ki | = | 31.0 | nM | 7.51 | Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay | 19438226 |
| Carbonic anhydrase 1 | Ki | = | 48.0 | nM | 7.32 | Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay | 19438226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 19438226 | 10.1021/jm9004016 | Carbonic anhydrase 2 | 1 |
| 19438226 | 10.1021/jm9004016 | Carbonic anhydrase 1 | 1 |
| 19438226 | 10.1021/jm9004016 | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | 1 |
| 19438226 | 10.1021/jm9004016 | Beta-carbonic anhydrase 1 | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine