Compound Detail
CHEMBL1588015
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Basic Information
| ChEMBL ID | CHEMBL1588015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REKQLYUAUXYJSZ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
166.2
MW (Da)
0.30
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.06 | 6.575 | 87.0 | 2 |
| Cathepsin B CHEMBL3232689 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.24 | 5.24 | 5750.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.11 | 5.11 | 7840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 87.0 | nM | 7.06 | Inhibition of Cryptococcus neoformans Can2 beta-carbonic anhydrase by stopped fl... | 21402476 |
| Cathepsin B | Ki | = | 640.0 | nM | 6.19 | Competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-ar... | 24642566 |
| Unchecked | Ki | = | 810.0 | nM | 6.09 | Inhibition of Candida albicans Nce103 beta-carbonic anhydrase by stopped flow CO... | 21402476 |
| Carbonic anhydrase 2 | Ki | = | 5750.0 | nM | 5.24 | Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration... | 21402476 |
| Carbonic anhydrase 1 | Ki | = | 7840.0 | nM | 5.11 | Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration... | 21402476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Unchecked | 4 |
| 24246731 | 10.1016/j.ejmech.2013.10.029 | Mycobacterium tuberculosis | 2 |
| 24642566 | 10.1016/j.ejmech.2014.03.007 | Unchecked | 2 |
| 24642566 | 10.1016/j.ejmech.2014.03.007 | Cathepsin B | 2 |
| 24642566 | 10.1016/j.ejmech.2014.03.007 | Cathepsin H | 2 |
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Carbonic anhydrase 1 | 1 |
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Carbonic anhydrase 2 | 1 |
| 24246731 | 10.1016/j.ejmech.2013.10.029 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine