Compound Detail
CHEMBL3740241
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Basic Information
| ChEMBL ID | CHEMBL3740241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVLGBXMEDNNLRH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
345.7
MW (Da)
2.60
ALogP
5
HBA
2
HBD
109.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.55 | 7.55 | 28.3 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.36 | 7.36 | 43.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.46 | 5.46 | 3494.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 5.1 | nM | 8.29 | Inhibition of human carbonic anhydrase-7 preincubated for 15 mins by stopped flo... | 26678172 |
| Carbonic anhydrase 2 | Ki | = | 28.3 | nM | 7.55 | Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 12 | Ki | = | 43.7 | nM | 7.36 | Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped fl... | 26678172 |
| Carbonic anhydrase 9 | Ki | = | 52.0 | nM | 7.28 | Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 1 | Ki | = | 3494.0 | nM | 5.46 | Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flo... | 26678172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26678172 | 10.1016/j.bmc.2015.11.034 | Carbonic anhydrase 1 | 1 |
| 26678172 | 10.1016/j.bmc.2015.11.034 | Carbonic anhydrase 2 | 1 |
| 26678172 | 10.1016/j.bmc.2015.11.034 | Carbonic anhydrase 4 | 1 |
| 26678172 | 10.1016/j.bmc.2015.11.034 | Carbonic anhydrase 7 | 1 |
| 26678172 | 10.1016/j.bmc.2015.11.034 | Carbonic anhydrase 12 | 1 |
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 1 | 1 |
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 2 | 1 |
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 9 | 1 |
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine