Detailed information for compound 1736735

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.324 | Formula: C21H13IN4OS
  • H donors: 2 H acceptors: 3 LogP: 5.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(N)nc2c(c1c1ccccc1I)c(N)c(s2)C(=O)c1ccccc1
  • InChi: 1S/C21H13IN4OS/c22-14-9-5-4-8-12(14)15-13(10-23)20(25)26-21-16(15)17(24)19(28-21)18(27)11-6-2-1-3-7-11/h1-9H,24H2,(H2,25,26)
  • InChiKey: CVXFVALAQJUNBF-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
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.138 0.6526 1
Loa Loa (eye worm) hypothetical protein 0.0325 0.0957 0.1124
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2039 1 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0311 0.0884 0.0704
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.138 0.6526 1
Brugia malayi Protein kinase c protein 2 0.0227 0.0443 0.0412
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0334 0.1006 0.1182
Echinococcus granulosus DNA topoisomerase 1 0.1269 0.594 0.5893
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.138 0.6526 1
Brugia malayi DNA topoisomerase I 0.1269 0.594 0.9075
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0901 0.4 0.6018
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.138 0.6526 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0462 0.1681 0.2363
Loa Loa (eye worm) hypothetical protein 0.0486 0.181 0.2126
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.018 0.0193 0.0085
Schistosoma mansoni serine/threonine protein kinase 0.0311 0.0884 0.0704
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0469 0.1719 0.1556
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0319 0.0927 0.1158
Echinococcus multilocularis serine threonine protein kinase 0.0232 0.0471 0.0283
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0894 0.3961 0.3842
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.018 0.0193 0.0227
Loa Loa (eye worm) phosphatidylinositol 3 0.1757 0.8513 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0612 0.2474 0.3655
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0149 0.003 0.0035
Leishmania major DNA topoisomerase IB, large subunit 0.095 0.4257 1
Schistosoma mansoni protein kinase C mu 0.0224 0.0425 0.0236
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0462 0.1681 0.3659
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0146 0.0013 0.0015
Onchocerca volvulus 0.0226 0.0438 0.4576
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1098 0.5039 0.7672
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0462 0.1681 0.2348
Onchocerca volvulus 0.0221 0.0412 0.431
Loa Loa (eye worm) hypothetical protein 0.0403 0.1369 0.1609
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.138 0.6526 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0948 0.4246 0.6399
Loa Loa (eye worm) hypothetical protein 0.0221 0.0412 0.0484
Toxoplasma gondii DNA topoisomerase I, putative 0.1269 0.594 1
Brugia malayi protein kinase C II. 0.0334 0.1006 0.13
Echinococcus multilocularis DNA topoisomerase 1 0.1269 0.594 0.5859
Schistosoma mansoni DNA topoisomerase type I 0.095 0.4257 0.4144
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.138 0.6526 1
Echinococcus multilocularis protein kinase c epsilon type 0.0334 0.1006 0.0828
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0666 0.2759 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0185 0.0219 0.0257
Echinococcus granulosus protein kinase C gamma type 0.0232 0.0471 0.0362
Echinococcus granulosus protein kinase c epsilon type 0.0334 0.1006 0.0903
Loa Loa (eye worm) hypothetical protein 0.0411 0.1411 0.1657
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.138 0.6526 1
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.018 0.0193 0.0085
Plasmodium vivax topoisomerase I, putative 0.1269 0.594 1
Schistosoma mansoni atypical protein kinase C 0.0268 0.066 0.0476
Echinococcus granulosus Protein kinase C brain isozyme 0.0311 0.0884 0.0779
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0319 0.0927 0.1805
Onchocerca volvulus 0.0325 0.0957 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0462 0.1681 0.2348
Schistosoma mansoni serine/threonine protein kinase 0.0311 0.0884 0.0704
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.095 0.4257 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0421 0.1465 0.1721
Echinococcus granulosus protein kinase c iota type 0.0261 0.0622 0.0515
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1339 0.6311 0.9662
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0421 0.1465 0.2008
Loa Loa (eye worm) DNA topoisomerase I 0.1269 0.594 0.6977
Loa Loa (eye worm) hypothetical protein 0.0325 0.0957 0.1124
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2039 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0462 0.1681 0.2414
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0462 0.1681 0.2414
Echinococcus multilocularis protein kinase c iota type 0.0261 0.0622 0.0437
Schistosoma mansoni serine/threonine protein kinase 0.0334 0.1006 0.0828
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.018 0.0193 0.0081
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0224 0.0425 0.0384
Schistosoma mansoni DNA topoisomerase type I 0.095 0.4257 0.4144
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0462 0.1681 0.2348
Entamoeba histolytica hypothetical protein 0.1098 0.5039 0.7672
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0948 0.4246 0.6399
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0894 0.3961 0.3892
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.018 0.0193 0.0081
Loa Loa (eye worm) hypothetical protein 0.0226 0.0438 0.0514
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0462 0.1681 0.2348
Loa Loa (eye worm) hypothetical protein 0.0325 0.0957 0.1124
Brugia malayi C1-like domain containing protein 0.0224 0.0425 0.0384
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0224 0.0425 0.0499
Echinococcus multilocularis serine:threonine protein kinase N2 0.0248 0.0554 0.0368
Loa Loa (eye worm) hypothetical protein 0.0894 0.3961 0.4653
Plasmodium falciparum topoisomerase I 0.1269 0.594 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.095 0.4257 0.6417
Loa Loa (eye worm) hypothetical protein 0.0217 0.0391 0.0459
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.018 0.0193 0.0019
Schistosoma mansoni DNA topoisomerase type I 0.1269 0.594 0.5859
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0658 0.2718 0.3999
Leishmania major DNA topoisomerase type IB small subunit 0.0319 0.0927 0.1805

Activities

No activities found for this compound.

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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