Detailed information for compound 1071269
Basic information
Technical information
- Name: Unnamed compound
- MW: 333.362 | Formula: C15H15N3O4S
-
H donors: 3
H acceptors: 5
LogP: 0.35
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2c1cscc1
- InChi: 1S/C15H15N3O4S/c19-5-10-12(20)13(21)15(22-10)18-3-1-9-11(8-2-4-23-6-8)16-7-17-14(9)18/h1-4,6-7,10,12-13,15,19-21H,5H2/t10-,12-,13-,15-/m1/s1
- InChiKey: UQNHIEXLMLLPLM-BPGGGUHBSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | adenosine kinase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma cruzi | adenosine kinase, putative | adenosine kinase | 345 aa | 337 aa | 35.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | adenosine kinase | 0.0105 | 0.3167 | 0.4215 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.005 | 0.1309 | 0.1742 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.005 | 0.1309 | 0.1309 |
| Brugia malayi | MH2 domain containing protein | 0.0132 | 0.4072 | 0.4072 |
| Brugia malayi | hypothetical protein | 0.0233 | 0.7513 | 0.7513 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0132 | 0.4072 | 0.4072 |
| Schistosoma mansoni | hypothetical protein | 0.0048 | 0.1208 | 0.1208 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.005 | 0.1309 | 0.1742 |
| Brugia malayi | Adenosine kinase-like | 0.0105 | 0.3167 | 0.3167 |
| Trypanosoma brucei | adenosine kinase, putative | 0.0105 | 0.3167 | 1 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0048 | 0.1208 | 0.1208 |
| Loa Loa (eye worm) | hypothetical protein | 0.0105 | 0.3167 | 0.3167 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.005 | 0.1309 | 0.1742 |
| Leishmania major | adenosine kinase, putative | 0.0105 | 0.3167 | 1 |
| Onchocerca volvulus | 0.0093 | 0.276 | 1 | |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.005 | 0.1309 | 0.1742 |
| Schistosoma mansoni | survival motor neuron protein | 0.0048 | 0.1208 | 0.1208 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.005 | 0.1309 | 0.1309 |
| Trypanosoma brucei | adenosine kinase, putative | 0.0105 | 0.3167 | 1 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0233 | 0.7513 | 1 |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0105 | 0.3167 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.005 | 0.1309 | 0.1309 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.005 | 0.1309 | 0.1309 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.005 | 0.1309 | 0.1309 |
| Loa Loa (eye worm) | hypothetical protein | 0.0233 | 0.7513 | 0.7513 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0233 | 0.7513 | 1 |
| Toxoplasma gondii | kinase, pfkB family protein | 0.0105 | 0.3167 | 1 |
| Echinococcus granulosus | adenosine kinase | 0.0105 | 0.3167 | 0.4215 |
| Schistosoma mansoni | adenosine kinase | 0.0105 | 0.3167 | 0.3167 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0132 | 0.4072 | 0.4072 |
| Onchocerca volvulus | 0.0048 | 0.1208 | 0.4378 | |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0105 | 0.3167 | 1 |
| Schistosoma mansoni | adenosine kinase | 0.0105 | 0.3167 | 0.3167 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 56 % | Activity of human ADK assessed as compound conversion to 5'-phosphate form incubated at 37 degC for 20 mins by HPLC method | ChEMBL. | No reference |
| CC50 (ADMET) | > 50 uM | Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay | ChEMBL. | No reference |
| GI50 (functional) | = 0.032 uM | Cytostatic activity against human DU145 cells after 5 days by SRB assay | ChEMBL. | 19929004 |
| GI50 (functional) | = 0.032 uM | Cytotoxicity against human DU145 cells after 5 days by SRB assay | ChEMBL. | 21134754 |
| GI50 (functional) | = 0.22 uM | Cytostatic activity against human HCT116 cells after 5 days by SRB assay | ChEMBL. | 19929004 |
| GI50 (functional) | = 0.22 uM | Cytotoxicity against human HCT116 cells after 5 days by SRB assay | ChEMBL. | 21134754 |
| GI50 (functional) | = 0.63 uM | Cytostatic activity against human A549 cells after 5 days by SRB assay | ChEMBL. | 19929004 |
| GI50 (functional) | > 40 uM | Cytotoxicity against human HL60 cells after 5 days by SRB assay | ChEMBL. | 21134754 |
| IC50 (functional) | = 3.22 uM | Cytotoxicity against human HepG2 cells after 3 days by XTT assay | ChEMBL. | 21134754 |
| IC50 (functional) | = 4 uM | Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay | ChEMBL. | 19929004 |
| IC50 (functional) | = 4 uM | Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay | ChEMBL. | 21134754 |
| IC50 (binding) | > 10 uM | Inhibition of human ADK using [3H]-adenosine by scintillation counting method | ChEMBL. | No reference |
| IC50 (functional) | > 40 uM | Cytotoxicity against human HL60 cells after 3 days by XTT assay | ChEMBL. | 19929004 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 19929004 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL572100
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.