Compound Detail
CHEMBL4472009
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Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4472009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVBPIULPVIDEAO-GFCCVEGCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
-0.04
ALogP
9
HBA
6
HBD
213.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 5.01 | 5.01 | 9754.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 9754.7 | nM | 5.01 | Inhibition of recombinant human carbonic anhydrase VA preincubated with enzyme f... | 31387062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31387062 | 10.1016/j.ejmech.2019.111565 | Carbonic anhydrase 1 | 1 |
| 31387062 | 10.1016/j.ejmech.2019.111565 | Carbonic anhydrase 2 | 1 |
| 31387062 | 10.1016/j.ejmech.2019.111565 | Carbonic anhydrase 5A, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine