Compound Detail
CHEMBL593972
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Basic Information
| ChEMBL ID | CHEMBL593972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AECQYBVEPFXPNZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
3.44
ALogP
1
HBA
2
HBD
36.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.13 | 6.13 | 734.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.04 | 6.04 | 912.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.49 | 5.49 | 3260.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 5.07 | 5.07 | 8540.0 | 1 |
| Carbonic anhydrase 3 CHEMBL1944498 | Ki | 5.04 | 5.04 | 9080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 734.0 | nM | 6.13 | Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate... | 22245047 |
| Carbonic anhydrase 4 | Ki | = | 912.0 | nM | 6.04 | Inhibition of human carbonic anhydrase 4 using 4-nitrophenylacetate as substrate... | 22245047 |
| Carbonic anhydrase 1 | Ki | = | 3260.0 | nM | 5.49 | Inhibition of human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate... | 22245047 |
| Carbonic anhydrase 6 | Ki | = | 8540.0 | nM | 5.07 | Inhibition of human carbonic anhydrase 6 using 4-nitrophenylacetate as substrate... | 22245047 |
| Carbonic anhydrase 3 | Ki | = | 9080.0 | nM | 5.04 | Inhibition of bovine carbonic anhydrase 3 using 4-nitrophenylacetate as substrat... | 22245047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19683932 | 10.1016/j.bmc.2009.07.077 | NON-PROTEIN TARGET | 4 |
| 19683932 | 10.1016/j.bmc.2009.07.077 | Radical scavenging activity | 1 |
| 22245047 | 10.1016/j.ejmech.2011.12.022 | Carbonic anhydrase 1 | 1 |
| 22245047 | 10.1016/j.ejmech.2011.12.022 | Carbonic anhydrase 2 | 1 |
| 22245047 | 10.1016/j.ejmech.2011.12.022 | Carbonic anhydrase 4 | 1 |
| 22245047 | 10.1016/j.ejmech.2011.12.022 | Carbonic anhydrase 6 | 1 |
| 22245047 | 10.1016/j.ejmech.2011.12.022 | Carbonic anhydrase 3 | 1 |
Data from ChEMBL 36 via Core Engine