Compound Detail
CHEMBL4079688
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NS(=O)(=O)c1ccc(CN2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4079688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLFLFPCKSKIEKK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.0
MW (Da)
3.28
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.77 | 7.77 | 16.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.26 | 7.26 | 54.6 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.7 | 6.7 | 201.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.04 | 6.04 | 912.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 16.9 | nM | 7.77 | Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 2 | Ki | = | 54.6 | nM | 7.26 | Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 1 | Ki | = | 201.0 | nM | 6.7 | Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior... | 28161252 |
| Carbonic anhydrase 4 | Ki | = | 912.0 | nM | 6.04 | Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior... | 28161252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 1 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 2 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 4 | 1 |
| 28161252 | 10.1016/j.bmc.2017.01.032 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine