Compound Detail
CHEMBL4096684
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Basic Information
| ChEMBL ID | CHEMBL4096684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVGBJCXVGIIRJO-SILNSSARSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
2.10
ALogP
4
HBA
1
HBD
92.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.48 | 7.48 | 33.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.19 | 7.19 | 64.9 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.75 | 6.75 | 177.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.9 | nM | 8.23 | Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 4 | Ki | = | 33.1 | nM | 7.48 | Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 1 | Ki | = | 64.9 | nM | 7.19 | Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 7 | Ki | = | 177.6 | nM | 6.75 | Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior... | 28109946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 1 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 2 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 4 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 7 | 1 |
Data from ChEMBL 36 via Core Engine