Compound Detail
CHEMBL368444
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Basic Information
| ChEMBL ID | CHEMBL368444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZESSIGXSSUUGNU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207225 |
| Active Moiety | CHEMBL1207225 |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
1
Known Names
Molecular Properties
194.1
MW (Da)
1.94
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.22 | 5.22 | 6000.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.31 | 4.31 | 49100.0 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 4.21 | 4.21 | 61600.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.13 | 4.13 | 74000.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.13 | 4.13 | 74500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 6000.0 | nM | 5.22 | Binding affinity against human cytosolic Carbonic anhydrase II | 15664815 |
| Carbonic anhydrase 2 | Ki | = | 6000.0 | nM | 5.22 | Inhibition of human carbonic anhydrase2 | 19297172 |
| Unchecked | Ki | = | 49100.0 | nM | 4.31 | Inhibition of Cryptococcus neoformans Can2 | 19297172 |
| Carbonic anhydrase | Ki | = | 61600.0 | nM | 4.21 | Inhibition of Candida albicans Nce103 | 19297172 |
| Carbonic anhydrase 4 | Ki | = | 74500.0 | nM | 4.13 | Binding affinity against human cytosolic Carbonic anhydrase IV | 15664815 |
| Carbonic anhydrase 1 | Ki | = | 74000.0 | nM | 4.13 | 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 | 2 |
| 15664815 | 10.1016/j.bmcl.2004.11.057 | Carbonic anhydrase 1 | 1 |
| 15664815 | 10.1016/j.bmcl.2004.11.057 | Carbonic anhydrase 2 | 1 |
| 15664815 | 10.1016/j.bmcl.2004.11.057 | Carbonic anhydrase 4 | 1 |
| 15664815 | 10.1016/j.bmcl.2004.11.057 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 15664815 | 10.1016/j.bmcl.2004.11.057 | Carbonic anhydrase 9 | 1 |
| 19297172 | 10.1016/j.bmc.2009.02.058 | Carbonic anhydrase 2 | 1 |
| 19297172 | 10.1016/j.bmc.2009.02.058 | Unchecked | 1 |
| 19297172 | 10.1016/j.bmc.2009.02.058 | Carbonic anhydrase | 1 |
| 21402476 | 10.1016/j.bmcl.2011.02.057 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine