Compound Detail
CHEMBL1813211
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Basic Information
| ChEMBL ID | CHEMBL1813211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICQYVLLDBMIBQH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
372.8
MW (Da)
1.10
ALogP
8
HBA
4
HBD
143.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.56 | 7.56 | 27.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.46 | 7.46 | 34.8 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.36 | 7.36 | 43.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.92 | 6.92 | 119.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.91 | 5.91 | 1245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 14 | Ki | = | 27.7 | nM | 7.56 | Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... | 21515057 |
| Carbonic anhydrase 9 | Ki | = | 34.8 | nM | 7.46 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 21515057 |
| Carbonic anhydrase 12 | Ki | = | 43.9 | nM | 7.36 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 21515057 |
| Carbonic anhydrase 2 | Ki | = | 119.0 | nM | 6.92 | Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... | 21515057 |
| Carbonic anhydrase 1 | Ki | = | 1245.0 | nM | 5.91 | Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... | 21515057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21515057 | 10.1016/j.bmc.2011.04.005 | Carbonic anhydrase 1 | 1 |
| 21515057 | 10.1016/j.bmc.2011.04.005 | Carbonic anhydrase 2 | 1 |
| 21515057 | 10.1016/j.bmc.2011.04.005 | Carbonic anhydrase 9 | 1 |
| 21515057 | 10.1016/j.bmc.2011.04.005 | Carbonic anhydrase 12 | 1 |
| 21515057 | 10.1016/j.bmc.2011.04.005 | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine