Compound Detail
CHEMBL4569133
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CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)cc4C(=O)O)cc3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4569133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALSRQFBDNNZDMT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
3.62
ALogP
7
HBA
2
HBD
139.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.96 | 4.96 | 10900.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.61 | 4.61 | 24300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 960.0 | nM | 6.02 | Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 12 | Ki | = | 1020.0 | nM | 5.99 | Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-... | 31394463 |
| Carbonic anhydrase 1 | Ki | = | 10900.0 | nM | 4.96 | Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 2 | Ki | = | 24300.0 | nM | 4.61 | Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-b... | 31394463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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