Compound Detail
CHEMBL4287314
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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL4287314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPXFTBZVQMXNLH-GQTRHBFLSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.7
MW (Da)
0.00
ALogP
10
HBA
5
HBD
203.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL5957 | IC50 | 8.47 | 6.835 | 3.4 | 4 |
| Granta CHEMBL612254 | IC50 | 4.4 | 4.4 | 39500.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.31 | 4.31 | 49400.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.3 | 4.3 | 50600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincuba... | 32614585 |
| 5'-nucleotidase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant CD73 (27 to 549 residues) (unknown origin) expressed i... | 30176535 |
| 5'-nucleotidase | IC50 | = | 240.0 | nM | 6.62 | Inhibition of CD73 in human NCI-H292 cells assessed as reduction in conversion o... | 30176535 |
| 5'-nucleotidase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of CD73 in human MDA-MB-231 cells assessed as reduction in conversion... | 30176535 |
| Granta | IC50 | = | 39500.0 | nM | 4.4 | Cytotoxicity against human Granta cells assessed as decrease in cell viability a... | 30176535 |
| HL-60 | IC50 | = | 49400.0 | nM | 4.31 | Cytotoxicity against human HL60 cells assessed as decrease in cell viability aft... | 30176535 |
| CCRF-CEM | IC50 | = | 50600.0 | nM | 4.3 | Cytotoxicity against human CCRF-CEM cells assessed as decrease in cell viability... | 30176535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30176535 | 10.1016/j.ejmech.2018.08.035 | 5'-nucleotidase | 3 |
| 30176535 | 10.1016/j.ejmech.2018.08.035 | Granta | 1 |
| 30176535 | 10.1016/j.ejmech.2018.08.035 | CCRF-CEM | 1 |
| 30176535 | 10.1016/j.ejmech.2018.08.035 | RL | 1 |
| 30176535 | 10.1016/j.ejmech.2018.08.035 | HL-60 | 1 |
| 32614585 | 10.1021/acs.jmedchem.0c00525 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine