Compound Detail
CHEMBL4536899
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Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4536899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPXPQQYUCVQSPM-SCFUHWHPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
567.5
MW (Da)
1.43
ALogP
12
HBA
6
HBD
223.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | Ki | 7.33 | 7.32 | 46.9 | 2 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 7.25 | 7.25 | 56.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 46.9 | nM | 7.33 | Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H... | 32045236 |
| 5'-nucleotidase | Ki | = | 49.1 | nM | 7.31 | Inhibition of native CD73 in human MDA-MB-231 cell membrane preparations [3H]AMP... | 32045236 |
| 5'-nucleotidase | Ki | = | 56.6 | nM | 7.25 | Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]A... | 32045236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32045236 | 10.1021/acs.jmedchem.9b01611 | 5'-nucleotidase | 3 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 1 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | Autotaxin | 1 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | P2Y purinoceptor 1 | 1 |
| 32045236 | 10.1021/acs.jmedchem.9b01611 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine