Compound Detail
CHEMBL2333958
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Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL2333958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATOCPIDNIWTAKJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2365919 |
| Active Moiety | CHEMBL2365919 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
4.81
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.15 | 6.15 | 710.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.13 | 6.13 | 740.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.33 | 5.33 | 4700.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 400.0 | nM | 6.4 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 9 | Ki | = | 710.0 | nM | 6.15 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 14 | Ki | = | 740.0 | nM | 6.13 | Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 2 | Ki | = | 4700.0 | nM | 5.33 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 1 | Ki | = | 5100.0 | nM | 5.29 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 7 | Ki | = | 7200.0 | nM | 5.14 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... | 22668600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine