Compound Detail
CHEMBL2333589
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Basic Information
| ChEMBL ID | CHEMBL2333589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGFUKKJQWVKLJZ-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
196.2
MW (Da)
1.66
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.38
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.38 | 6.38 | 420.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.07 | 6.07 | 860.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.04 | 6.04 | 910.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.83 | 4.83 | 14890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 420.0 | nM | 6.38 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 14 | Ki | = | 770.0 | nM | 6.11 | Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 9 | Ki | = | 800.0 | nM | 6.1 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 1 | Ki | = | 830.0 | nM | 6.08 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 12 | Ki | = | 860.0 | nM | 6.07 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 7 | Ki | = | 910.0 | nM | 6.04 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| NON-PROTEIN TARGET | IC50 | = | 14890.0 | nM | 4.83 | Antiviral activity against Influenza A virus (A/Vietnam/1194/2004(H5N1)) infecte... | 24803363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24803363 | 10.1016/j.bmcl.2014.04.057 | NON-PROTEIN TARGET | 5 |
| 24803363 | 10.1016/j.bmcl.2014.04.057 | Unchecked | 2 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 14 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 12 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 9 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 7 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 2 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 1 | 1 |
| 24803363 | 10.1016/j.bmcl.2014.04.057 | MDCK | 1 |
| 24803363 | 10.1016/j.bmcl.2014.04.057 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine