Compound Detail
CHEMBL5177252
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Basic Information
| ChEMBL ID | CHEMBL5177252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYMAKNDVYGWPAQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
2.69
ALogP
6
HBA
2
HBD
95.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.29 | 8.29 | 5.1 | 2 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.93 | 7.85 | 11.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 5.13 | nM | 8.29 | Binding affinity to human CA1 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| Carbonic anhydrase 1 | Ki | = | 5.13 | nM | 8.29 | Inhibition of human CA1 | 32795767 |
| Carbonic anhydrase 2 | Ki | = | 11.77 | nM | 7.93 | Binding affinity to human CA2 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| Carbonic anhydrase 2 | Ki | = | 16.94 | nM | 7.77 | Inhibition of human CA2 | 32795767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 1 | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 2 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 1 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine