Detailed information for compound 1869045
Basic information
Technical information
- Name: Unnamed compound
- MW: 466.448 | Formula: C19H23N4O6PS
-
H donors: 3
H acceptors: 7
LogP: 1.06
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: O=CN(C(=C(SC(=O)c1ccccc1)CCOP(=O)(O)O)C)Cc1cnc(nc1N)C
- InChi: 1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
- InChiKey: BTNNPSLJPBRMLZ-UHFFFAOYSA-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 | androgen receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.2338 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0019 | 0.1648 | 0.3888 |
| Schistosoma mansoni | lamin | 0.0033 | 0.4238 | 0.248 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.4238 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.4238 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0032 | 0.405 | 0.9555 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.4238 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.2338 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.2338 | 0.5 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.2338 | 0.5518 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.4238 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.2338 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0875 | 0.2065 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.099 | 0.2336 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.4238 | 1 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0019 | 0.1648 | 0.3888 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.4238 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0875 | 0.2065 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.2338 | 0.3482 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.2338 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.2338 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.2338 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.4123 | 0.9729 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.1323 | 0.3123 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.4238 | 0.248 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.2338 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.4238 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.2338 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0019 | 0.1648 | 0.3888 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.4238 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.2338 | 0.4151 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.2338 | 0.4151 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.2338 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.4238 | 0.248 |
| Onchocerca volvulus | 0.0033 | 0.4238 | 0.5 | |
| Onchocerca volvulus | 0.0033 | 0.4238 | 0.5 | |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.2338 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0032 | 0.405 | 0.9354 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.4238 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0019 | 0.1648 | 0.1112 |
| Echinococcus granulosus | lamin | 0.0033 | 0.4238 | 1 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.2338 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0019 | 0.1648 | 0.1112 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.4238 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.2338 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.2338 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.2338 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 5.0738 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.0993 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.7448 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL3183549
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.