Compound Detail
CHEMBL179218
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Basic Information
| ChEMBL ID | CHEMBL179218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGYDCWZOMUMRHB-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
0.59
ALogP
4
HBA
3
HBD
87.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
IC50 2 meas. best 4.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Acetylcholinesterase CHEMBL2046266 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against catalytic domain of human carbonic anhydrase XII | 16039853 |
| Carbonic anhydrase 2 | Ki | = | 33.0 | nM | 7.48 | Inhibitory activity against human carbonic anhydrase II | 16039853 |
| Carbonic anhydrase 1 | Ki | = | 100.0 | nM | 7.0 | Inhibitory activity against human carbonic anhydrase I | 16039853 |
| Unchecked | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of recombinant full length Aedes aegypti AChE1 expressed in baculovir... | 28433681 |
| Acetylcholinesterase | IC50 | = | 74000.0 | nM | 4.13 | Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in bacul... | 28433681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28433681 | 10.1016/j.ejmech.2017.03.050 | Acetylcholinesterase | 3 |
| 28433681 | 10.1016/j.ejmech.2017.03.050 | Unchecked | 2 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 1 | 1 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 2 | 1 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine