Compound Detail
CHEMBL3403321
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Basic Information
| ChEMBL ID | CHEMBL3403321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDQXAFQPYXHOLD-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
1.45
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.18
Ki 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL2283 | IC50 | 6.18 | 6.18 | 656.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL2406894 | Ki | 5.35 | 5.35 | 4510.0 | 1 |
| Intestinal-type alkaline phosphatase CHEMBL5695 | IC50 | 5.17 | 5.17 | 6730.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL2406894 | IC50 | 4.65 | 4.65 | 22500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 656.0 | nM | 6.18 | Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitropheny... | 25865133 |
| Alkaline phosphatase, tissue-nonspecific isozyme | Ki | = | 4510.0 | nM | 5.35 | Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star che... | 25865133 |
| Intestinal-type alkaline phosphatase | IC50 | = | 6730.0 | nM | 5.17 | Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminesce... | 25865133 |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 22500.0 | nM | 4.65 | Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star che... | 25865133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25865133 | 10.1016/j.bmc.2015.03.054 | Alkaline phosphatase, tissue-nonspecific isozyme | 2 |
| 25865133 | 10.1016/j.bmc.2015.03.054 | Intestinal-type alkaline phosphatase | 1 |
| 25865133 | 10.1016/j.bmc.2015.03.054 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine