Compound Detail
CHEMBL4129331
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Basic Information
| ChEMBL ID | CHEMBL4129331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNXRNVIOVADQKE-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
3.06
ALogP
6
HBA
3
HBD
113.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.94
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL5695 | Ki | 6.94 | 6.66 | 115.0 | 2 |
| Intestinal-type alkaline phosphatase CHEMBL5695 | IC50 | 6.6 | 6.6 | 251.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | Ki | = | 115.0 | nM | 6.94 | Mixed-type inhibition of calf intestinal alkaline phosphatase assessed as enzyme... | 29884581 |
| Intestinal-type alkaline phosphatase | IC50 | = | 251.0 | nM | 6.6 | Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pret... | 29884581 |
| Intestinal-type alkaline phosphatase | Ki | = | 415.0 | nM | 6.38 | Mixed-type inhibition of calf intestinal alkaline phosphatase assessed as enzyme... | 29884581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29884581 | 10.1016/j.bmc.2018.06.002 | Intestinal-type alkaline phosphatase | 7 |
| 29884581 | 10.1016/j.bmc.2018.06.002 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine