Compound Detail
CHEMBL1946180
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Basic Information
| ChEMBL ID | CHEMBL1946180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUMVVGRIGBOUHZ-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.9
MW (Da)
3.48
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.46 | 4.245 | 34560.0 | 2 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.33 | 4.33 | 46350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 34560.0 | nM | 4.46 | Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 4 | Ki | = | 46350.0 | nM | 4.33 | Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 2 | Ki | = | 94350.0 | nM | 4.03 | Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylac... | 22230050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 1 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 2 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 4 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 6 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 4 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine