Compound Detail
CHEMBL4061148
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NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4061148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFAAOQOFTFMOMY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
2.23
ALogP
6
HBA
1
HBD
140.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.33 | 7.33 | 46.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.16 | 7.16 | 68.6 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.62 | 6.62 | 242.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.03 | 6.03 | 924.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 46.9 | nM | 7.33 | Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase a... | 28789908 |
| Carbonic anhydrase 2 | Ki | = | 68.6 | nM | 7.16 | Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
| Carbonic anhydrase 9 | Ki | = | 242.4 | nM | 6.62 | Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
| Carbonic anhydrase 1 | Ki | = | 924.9 | nM | 6.03 | Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... | 28789908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 1 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 2 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 9 | 1 |
| 28789908 | 10.1016/j.bmc.2017.07.056 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine