Detailed information for compound 2114159
Basic information
Technical information
- Name: Unnamed compound
- MW: 770.161 | Formula: C26H42O22S2
-
H donors: 9
H acceptors: 13
LogP: -6.54
Rotable bonds: 12
Rule of 5 violations (Lipinski): 3 - SMILES: OC[C@H]1O[C@@H](C[C@H]2[C@@H]3OC[C@@H]([C@H]2OC3)O)C([C@H]([C@H]1OS(=O)(=O)O)OC1O[C@@H]2CO[C@H]([C@H]1CS(=O)(=O)O)[C@H]2OC1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
- InChi: InChI=1S/C26H42O22S2/c27-2-12-16(30)18(32)19(33)26(44-12)46-22-15-6-42-21(22)9(7-49(34,35)36)25(45-15)47-24-17(31)11(43-13(3-28)23(24)48-50(37,38)39)1-8-14-5-41-20(8)10(29)4-40-14/h8-33H,1-7H2,(H,34,35,36)(H,37,38,39)/t8-,9+,10-,11-,12+,13+,14+,15+,16-,17?,18-,19+,20-,21+,22-,23-,24+,25?,26?/m0/s1
- InChiKey: KMVMWERUQZGGDY-OVKFURDVSA-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 | APEX nuclease (multifunctional DNA repair enzyme) 1 | No references | |
| Homo sapiens | RecQ helicase-like | 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 |
|---|---|---|---|---|---|
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.8998 | 0.8958 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.8998 | 0.8998 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.8998 | 0.8958 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0381 | 0.00000000841 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 1 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.8998 | 0.5 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 1 | 1 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.8998 | 0.8958 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.8998 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.8998 | 0.8998 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0381 | 0.0381 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 1 | 1 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 1 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.8998 | 0.8998 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 1 | 1 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.8998 | 0.8998 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 1 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0381 | 0.0381 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 1 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.8998 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 1 | 1 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 1 | 1 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 1 | 1 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.8998 | 0.5 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.8998 | 0.5 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0381 | 0.0423 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)] | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | 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: CHEMBL3856144
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.