Compound Detail
CHEMBL5182554
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Basic Information
| ChEMBL ID | CHEMBL5182554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOLXCXJVCNMSMN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
5.12
ALogP
7
HBA
2
HBD
110.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.71 | 7.71 | 19.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.13 | 7.13 | 73.7 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | Ki | 4.7 | 4.7 | 20100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 19.7 | nM | 7.71 | Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing ... | 34355184 |
| Carbonic anhydrase 2 | Ki | = | 73.7 | nM | 7.13 | Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing ... | 34355184 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | Ki | = | 20100.0 | nM | 4.7 | Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using... | 34355184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34355184 | 10.1039/D1MD00117E | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 34355184 | 10.1039/D1MD00117E | Carbonic anhydrase 2 | 1 |
| 34355184 | 10.1039/D1MD00117E | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine