Compound Detail
CHEMBL4292534
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Cc1ccc(N2CCN(c3ccc(/C=N/NC(=O)c4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL4292534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVPOYMRJRPTEGB-MTDXEUNCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.04
ALogP
6
HBA
2
HBD
108.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.75 | 7.75 | 17.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.78 | 5.78 | 1660.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.03 | 5.03 | 9385.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 17.8 | nM | 7.75 | Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 9 | Ki | = | 1660.9 | nM | 5.78 | Inhibition of human recombinant carbonic anhydrase 9 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 2 | Ki | = | 9385.9 | nM | 5.03 | Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration p... | 30015076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Rattus norvegicus | 33 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Mus musculus | 13 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Unchecked | 3 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 1 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 2 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 7 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine