Compound Detail
CHEMBL4214913
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Basic Information
| ChEMBL ID | CHEMBL4214913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSHHGKWVCIWVPB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
386.2
MW (Da)
1.75
ALogP
5
HBA
2
HBD
111.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 7.85 | 7.385 | 14.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 603000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.83 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 344354.4 | nM | Mus musculus |
| F | 70.0 | % | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Vd | 0.31 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 14.0 | nM | 7.85 | Inhibition of TNAP (unknown origin) using PPi as substrate | 29174347 |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 121.0 | nM | 6.92 | Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate | 29174347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29174347 | 10.1016/j.bmcl.2017.11.024 | Mus musculus | 6 |
| 29174347 | 10.1016/j.bmcl.2017.11.024 | Alkaline phosphatase, tissue-nonspecific isozyme | 2 |
Data from ChEMBL 36 via Core Engine