Compound Detail
CHEMBL3606064
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O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
Basic Information
| ChEMBL ID | CHEMBL3606064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTTXPVADCDYRBS-JXOAFFINSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
420.2
MW (Da)
-2.37
ALogP
9
HBA
6
HBD
208.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.35
EC50 1 meas. best 6.69
IC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 8.35 | 7.51 | 4.5 | 4 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.83 | 7.83 | 14.8 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.69 | 6.69 | 203.0 | 1 |
| P2Y purinoceptor 14 CHEMBL4518 | IC50 | 6.44 | 6.44 | 362.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 4.51 | nM | 8.35 | Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as subst... | 30895781 |
| 5'-nucleotidase | Ki | = | 5.33 | nM | 8.27 | Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expre... | 30895781 |
| 5'-nucleotidase | Ki | = | 14.8 | nM | 7.83 | Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 express... | 30895781 |
| 5'-nucleotidase | Ki | = | 14.8 | nM | 7.83 | Inhibition of CD73 (unknown origin) | 38748913 |
| P2Y purinoceptor 6 | EC50 | = | 203.0 | nM | 6.69 | Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed... | 30895781 |
| P2Y purinoceptor 14 | IC50 | = | 362.0 | nM | 6.44 | Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluor... | 30895781 |
| 5'-nucleotidase | Ki | = | 2540.0 | nM | 5.59 | Inhibition of human soluble CD73 assessed as inhibition constant | 35080883 |
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 |
| 35080883 | 10.1021/acs.jmedchem.1c01852 | 5'-nucleotidase | 1 |
| 38748913 | 10.1021/acs.jmedchem.4c00553 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine