Compound Detail
CHEMBL4593200
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COC(=O)CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4593200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJJMKCCURXTXFK-FXAWDEMLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
479.9
MW (Da)
1.76
ALogP
6
HBA
2
HBD
135.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.33 | 7.33 | 46.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.19 | 6.19 | 649.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 1.0 | nM | 9.0 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 2 | Ki | = | 7.5 | nM | 8.12 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 7 | Ki | = | 46.3 | nM | 7.33 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 1 | Ki | = | 649.0 | nM | 6.19 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 31476557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 1 | 1 |
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 2 | 1 |
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 4 | 1 |
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 7 | 1 |
Data from ChEMBL 36 via Core Engine