Compound Detail
CHEMBL3585783
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Basic Information
| ChEMBL ID | CHEMBL3585783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRGRJSIDGMYVHG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
0.56
ALogP
4
HBA
2
HBD
90.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.42
IC50 1 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 10.57 | 10.57 | 0.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 9.25 | 9.25 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.02685 | nM | 10.57 | Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis ... | 25921269 |
| Carbonic anhydrase 2 | Ki | = | 0.3838 | nM | 9.42 | Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes us... | 25921269 |
| Carbonic anhydrase 1 | Ki | = | 0.5645 | nM | 9.25 | Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes us... | 25921269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25921269 | 10.1016/j.bmc.2015.04.019 | Acetylcholinesterase | 2 |
| 25921269 | 10.1016/j.bmc.2015.04.019 | Carbonic anhydrase 1 | 1 |
| 25921269 | 10.1016/j.bmc.2015.04.019 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine