Compound Detail
CHEMBL4556985
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NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCOCC3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4556985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCVBVWURMNQERQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
0.39
ALogP
11
HBA
5
HBD
224.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.6 | 7.6 | 24.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.38 | 7.38 | 41.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.07 | 6.07 | 858.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.49 | 5.49 | 3265.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 24.9 | nM | 7.6 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior... | 30846402 |
| Carbonic anhydrase 12 | Ki | = | 41.9 | nM | 7.38 | Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prio... | 30846402 |
| Carbonic anhydrase 2 | Ki | = | 858.3 | nM | 6.07 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior... | 30846402 |
| Carbonic anhydrase 1 | Ki | = | 3265.4 | nM | 5.49 | 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