Compound Detail
CHEMBL394171
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Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL394171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRSNNJIJEZWSBU-XNIJJKJLSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
0.22
ALogP
12
HBA
4
HBD
182.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.67
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 CHEMBL1997 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Equilibrative nucleoside transporter 1 CHEMBL1997 | IC50 | 7.67 | 7.67 | 21.4 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.0 | 4.96 | 10000.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Equilibrative nucleoside transporter 1 | Ki | = | 1.1 | nM | 8.96 | Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins b... | 17881236 |
| Equilibrative nucleoside transporter 1 | IC50 | = | 21.38 | nM | 7.67 | Binding affinity to ENT1 transporter | 18289860 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... | 19734910 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... | 19734910 |
| Plasmodium falciparum | IC50 | = | 10000.0 | nM | 5.0 | Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... | 19734910 |
| Plasmodium falciparum | IC50 | = | 12589.25 | nM | 4.9 | Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... | 19734910 |
| Plasmodium falciparum | IC50 | = | 12589.25 | nM | 4.9 | Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... | 19734910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 5 |
| 1447749 | 10.1021/jm00101a028 | Methylated-DNA--protein-cysteine methyltransferase | 1 |
| 17881236 | 10.1016/j.bmc.2007.08.058 | Equilibrative nucleoside transporter 1 | 1 |
| 18289860 | 10.1016/j.bmc.2008.01.044 | Equilibrative nucleoside transporter 1 | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 30964283 | 10.1021/acs.jmedchem.9b00182 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine