Compound Detail
CHEMBL4483379
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4483379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASYUOBCZEDPJCB-XKVFNRALSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.3
MW (Da)
-0.55
ALogP
10
HBA
6
HBD
217.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.34
EC50 1 meas. best 5.86
IC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 8.34 | 8.295 | 4.6 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.86 | 7.86 | 13.9 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 5.86 | 5.86 | 1390.0 | 1 |
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 5.18 | 5.18 | 6660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 4.58 | nM | 8.34 | Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expre... | 30895781 |
| 5'-nucleotidase | Ki | = | 5.68 | nM | 8.25 | Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as subst... | 30895781 |
| 5'-nucleotidase | Ki | = | 13.9 | nM | 7.86 | Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 express... | 30895781 |
| P2Y purinoceptor 6 | EC50 | = | 1390.0 | nM | 5.86 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... | 30895781 |
| P2Y purinoceptor 14 | IC50 | = | 6660.0 | nM | 5.18 | Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluor... | 30895781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30895781 | 10.1021/acs.jmedchem.9b00164 | 5'-nucleotidase | 4 |
| 30895781 | 10.1021/acs.jmedchem.9b00164 | P2Y purinoceptor 6 | 1 |
| 30895781 | 10.1021/acs.jmedchem.9b00164 | P2Y purinoceptor 14 | 1 |
| 30895781 | 10.1021/acs.jmedchem.9b00164 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine