Compound Detail
CHEMBL2016664
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Basic Information
| ChEMBL ID | CHEMBL2016664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEGVJXFCBVQOPB-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
3.31
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.23 | 4.23 | 59107.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 59107.0 | nM | 4.23 | Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22444684 | 10.1016/j.bmcl.2012.02.074 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | 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 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine