Compound Detail
CHEMBL2408698
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CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL2408698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKTFRROIUIAWLB-JXAWBTAJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
3.23
ALogP
10
HBA
2
HBD
138.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL5695 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL2406894 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.45 | 4.45 | 35400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | Ki | = | 7800.0 | nM | 5.11 | Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate tr... | 23831808 |
| Alkaline phosphatase, tissue-nonspecific isozyme | Ki | = | 23000.0 | nM | 4.64 | Inhibition of bovine kidney intestinal alkaline phosphatase using p-NPP as subst... | 23831808 |
| Unchecked | Ki | = | 35400.0 | nM | 4.45 | Inhibition of porcine kidney intestinal alkaline phosphatase using p-NPP as subs... | 23831808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23831808 | 10.1016/j.ejmech.2013.06.015 | 5'-nucleotidase | 1 |
| 23831808 | 10.1016/j.ejmech.2013.06.015 | Alkaline phosphatase, tissue-nonspecific isozyme | 1 |
| 23831808 | 10.1016/j.ejmech.2013.06.015 | Unchecked | 1 |
| 23831808 | 10.1016/j.ejmech.2013.06.015 | Intestinal-type alkaline phosphatase | 1 |
Data from ChEMBL 36 via Core Engine