Compound Detail
CHEMBL4521441
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COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL4521441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHHYWNMPTHJEOT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
3.14
ALogP
6
HBA
3
HBD
150.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.1 | 6.1 | 790.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.12 | 5.12 | 7500.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 720.0 | nM | 6.14 | Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 12 | Ki | = | 790.0 | nM | 6.1 | Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-... | 31394463 |
| Carbonic anhydrase 2 | Ki | = | 7500.0 | nM | 5.12 | Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 1 | Ki | = | 8300.0 | nM | 5.08 | Inhibition of recombinant human CA1 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