Compound Detail
CHEMBL4466506
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COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL4466506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIGBEYVXORLZME-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
2.13
ALogP
7
HBA
3
HBD
173.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.16 | 8.16 | 6.9 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.38 | 6.38 | 415.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 6.9 | nM | 8.16 | Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-... | 31394463 |
| Carbonic anhydrase 9 | Ki | = | 8.2 | nM | 8.09 | Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 2 | Ki | = | 8.9 | nM | 8.05 | Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 1 | Ki | = | 415.8 | nM | 6.38 | 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