Compound Detail
CHEMBL2016670
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Basic Information
| ChEMBL ID | CHEMBL2016670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGGHXQFHMLFNKM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
761.7
MW (Da)
7.89
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 4.53 | 4.53 | 29670.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.49 | 4.49 | 32720.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.45 | 4.45 | 35450.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.36 | 4.36 | 43510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 6 | Ki | = | 29670.0 | nM | 4.53 | Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 4 | Ki | = | 32720.0 | nM | 4.49 | Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 2 | Ki | = | 35450.0 | nM | 4.45 | Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 1 | Ki | = | 43510.0 | nM | 4.36 | Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lin... | 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