Compound Detail
CHEMBL4456216
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NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4456216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUIDVLAIFVQAEX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.4
MW (Da)
3.05
ALogP
9
HBA
4
HBD
164.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.98 | 6.98 | 105.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.29 | 6.29 | 518.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.08 | 6.08 | 829.6 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.08 | 6.08 | 827.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 105.3 | nM | 6.98 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 30846402 |
| Carbonic anhydrase 2 | Ki | = | 518.9 | nM | 6.29 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 30846402 |
| Carbonic anhydrase 12 | Ki | = | 827.1 | nM | 6.08 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 30846402 |
| Carbonic anhydrase 1 | Ki | = | 829.6 | nM | 6.08 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior... | 30846402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30846402 | 10.1016/j.bmc.2019.03.001 | Unchecked | 2 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 12 | 1 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 9 | 1 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 2 | 1 |
| 30846402 | 10.1016/j.bmc.2019.03.001 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine