Detailed information for compound 1735323

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.542 | Formula: C26H20N6OS
  • H donors: 1 H acceptors: 5 LogP: 5.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc2c([nH]1)cccc2)CCc1nnc2n1nc(s2)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C26H20N6OS/c33-21(24-27-19-13-7-8-14-20(19)28-24)15-16-22-29-30-26-32(22)31-25(34-26)23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,23H,15-16H2,(H,27,28)
  • InChiKey: SNXAQPBSZFOBBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) oxidoreductase 0.0031 0.0025 0.0033
Mycobacterium ulcerans hydrolase 0.011 0.0609 1
Schistosoma mansoni hypothetical protein 0.0128 0.0743 0.0743
Onchocerca volvulus 0.0031 0.0025 0.0033
Brugia malayi Matrixin family protein 0.009 0.0464 0.0615
Giardia lamblia Aldose reductase 0.0031 0.0025 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0328 0.2225 0.2207
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Trichomonas vaginalis lipase containing protein, putative 0.1045 0.7538 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.009 0.0464 0.0464
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Echinococcus multilocularis aldo keto reductase 0.0031 0.0025 0.0002
Onchocerca volvulus 0.0031 0.0025 0.0033
Trypanosoma brucei lipase domain protein, putative 0.1045 0.7538 1
Onchocerca volvulus Matrilysin homolog 0.02 0.1277 0.1695
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Onchocerca volvulus 0.009 0.0464 0.0615
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0144 0.0121
Onchocerca volvulus Matrilysin homolog 0.009 0.0464 0.0615
Loa Loa (eye worm) hypothetical protein 0.0091 0.0472 0.0626
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Loa Loa (eye worm) matrix metalloproteinase 0.009 0.0464 0.0615
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.011 0.0609 1
Brugia malayi Fibulin-1 precursor 0.0031 0.0023 0.003
Loa Loa (eye worm) oxidoreductase 0.0031 0.0025 0.0033
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0153 0.0203
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0144 0.0191
Echinococcus multilocularis aldo keto reductase 0.0031 0.0025 0.0002
Toxoplasma gondii aldose reductase, putative 0.0031 0.0025 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0328 0.2225 0.2207
Loa Loa (eye worm) hypothetical protein 0.0033 0.004 0.0053
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0025 0.0033
Loa Loa (eye worm) hypothetical protein 0.0039 0.0083 0.011
Loa Loa (eye worm) oxidoreductase 0.0031 0.0025 0.0033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0144 0.0144
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0153 0.0203
Loa Loa (eye worm) hypothetical protein 0.009 0.0464 0.0615
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.1045 0.7538 0.7532
Entamoeba histolytica aldose reductase, putative 0.0031 0.0025 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.004 0.004
Echinococcus granulosus aldo keto reductase 0.0031 0.0025 0.0002
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0031 0.0023 0.003
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0144 0.0121
Onchocerca volvulus 0.0031 0.0025 0.0033
Onchocerca volvulus Matrix metalloproteinase homolog 0.02 0.1277 0.1695
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Brugia malayi Calcium binding EGF domain containing protein 0.0031 0.0023 0.003
Echinococcus multilocularis aldo keto reductase 0.0031 0.0025 0.0002
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0025 0.0033
Brugia malayi Matrixin family protein 0.009 0.0464 0.0615
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.1045 0.7538 0.7532
Schistosoma mansoni aldo-keto reductase 0.0031 0.0025 0.0025
Mycobacterium leprae PROBABLE HYDROLASE 0.011 0.0609 1
Entamoeba histolytica aldose reductase, putative 0.0031 0.0025 0.5
Trichomonas vaginalis lipase containing protein, putative 0.1045 0.7538 1
Onchocerca volvulus 0.0031 0.0025 0.0033
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0153 0.0203
Schistosoma mansoni aldo-keto reductase 0.0031 0.0025 0.0025
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Loa Loa (eye worm) oxidoreductase 0.0031 0.0025 0.0033
Onchocerca volvulus 0.1045 0.7538 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0144 0.0144
Echinococcus granulosus Tolloid protein 1 0.0095 0.0501 0.0479
Onchocerca volvulus 0.0128 0.0743 0.0986
Schistosoma mansoni microtubule-associated protein tau 0.1377 1 1
Entamoeba histolytica aldose reductase, putative 0.0031 0.0025 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0144 0.0121
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0025 0.0033
Loa Loa (eye worm) hypothetical protein 0.0031 0.0023 0.003
Loa Loa (eye worm) AStacin protease 0.0059 0.0236 0.0313
Echinococcus granulosus aldo keto reductase 0.0031 0.0025 0.0002
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Loa Loa (eye worm) hypothetical protein 0.009 0.0464 0.0615
Loa Loa (eye worm) lipase 0.1045 0.7538 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0144 0.0144
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 0.0025 0.0002
Brugia malayi Lipase family protein 0.1045 0.7538 1
Loa Loa (eye worm) matrixin family protein 0.0218 0.1411 0.1872
Trypanosoma cruzi hypothetical protein, conserved 0.1045 0.7538 1
Echinococcus multilocularis Tolloid protein 1 0.0095 0.0501 0.0479
Loa Loa (eye worm) hypothetical protein 0.0048 0.0153 0.0203
Loa Loa (eye worm) oxidoreductase 0.0031 0.0025 0.0033
Brugia malayi Hemopexin family protein 0.0128 0.0743 0.0986
Brugia malayi Matrixin family protein 0.0218 0.1411 0.1872
Loa Loa (eye worm) hypothetical protein 0.011 0.0609 0.0808
Loa Loa (eye worm) matrixin family protein 0.02 0.1277 0.1695
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0144 0.0191
Echinococcus multilocularis aldo keto reductase 0.0031 0.0025 0.0002
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Onchocerca volvulus 0.0031 0.0025 0.0033
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 0.0025 0.0033
Leishmania major hypothetical protein, conserved 0.1045 0.7538 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0095 0.0501 0.0501
Loa Loa (eye worm) hypothetical protein 0.0031 0.0025 0.0033
Brugia malayi Matrixin family protein 0.009 0.0464 0.0615
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.004 0.0053
Echinococcus granulosus aldo keto reductase 0.0031 0.0025 0.0002
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0163 0.1001 0.1001
Trypanosoma brucei lipase domain protein, putative 0.1045 0.7538 1
Schistosoma mansoni pol-related 0.0031 0.0025 0.0025
Trypanosoma cruzi hypothetical protein, conserved 0.1045 0.7538 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 0.0025 0.0002
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.011 0.0609 0.0808
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0095 0.0501 0.0664
Giardia lamblia Aldose reductase 0.0031 0.0025 0.5
Echinococcus granulosus hypothetical protein 0.0031 0.0025 0.0002
Echinococcus multilocularis microtubule associated protein 2 0.1377 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0464 0.0615
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0144 0.0121
Onchocerca volvulus 0.0031 0.0025 0.0033
Brugia malayi Matrixin family protein 0.009 0.0464 0.0615

Activities

Activity type Activity value Assay description Source Reference
GI (functional) <= 32 % Growth inhibition of human NCI-H522 cells at 10 uM after 48 hrs by SRB assay relative to control ChEMBL. 23333063

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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