Detailed information for compound 334876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.316 | Formula: C20H15IN2S
  • H donors: 1 H acceptors: 1 LogP: 6.04 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1sc2c(n1)c1c(C2)cc(cc1)c1cccc2c1cccc2.I
  • InChi: 1S/C20H14N2S.HI/c21-20-22-19-17-9-8-13(10-14(17)11-18(19)23-20)16-7-3-5-12-4-1-2-6-15(12)16;/h1-10H,11H2,(H2,21,22);1H
  • InChiKey: QYAPCUMMQJGFJC-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 adenosine A1 receptor Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni DNA topoisomerase II 0.0183 0.1608 0.3436
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0848 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0146 0.1139 0.2433
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0236 0.227 0.227
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0154 0.124 0.3668
Loa Loa (eye worm) hypothetical protein 0.0088 0.0405 0.0865
Loa Loa (eye worm) hypothetical protein 0.0066 0.0129 0.0275
Plasmodium vivax DNA topoisomerase II, putative 0.0183 0.1608 0.1608
Entamoeba histolytica DNA topoisomerase II, putative 0.0183 0.1608 1
Echinococcus multilocularis cathepsin b 0.0427 0.4681 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0183 0.1608 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0146 0.1139 0.7082
Loa Loa (eye worm) TOPoisomerase family member 0.0183 0.1608 0.3436
Trichomonas vaginalis DNA topoisomerase II, putative 0.0183 0.1608 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0183 0.1608 0.3436
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0427 0.4681 1
Loa Loa (eye worm) cathepsin B 0.0146 0.1139 0.2433
Plasmodium vivax DNA gyrase subunit B, putative 0.0408 0.4443 0.4443
Trypanosoma brucei cysteine peptidase C (CPC) 0.0146 0.1139 0.3369
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0324 0.3381 0.7224
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0427 0.4681 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0154 0.124 0.265
Plasmodium falciparum DNA topoisomerase 2 0.0183 0.1608 0.1608
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0427 0.4681 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0146 0.1139 0.2433
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0183 0.1608 0.3436
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0427 0.4681 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0146 0.1139 0.3369
Echinococcus granulosus cathepsin b 0.0427 0.4681 1
Leishmania major DNA topoisomerase ii 0.0154 0.124 0.3668
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0324 0.3381 0.7224
Plasmodium falciparum DNA gyrase subunit B 0.0408 0.4443 0.4443
Brugia malayi cathepsin B-like cysteine proteinase 0.0427 0.4681 1
Leishmania major mitochondrial DNA topoisomerase II 0.0324 0.3381 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0154 0.124 0.265
Toxoplasma gondii DNA topoisomerase 2, putative 0.0183 0.1608 0.1608
Brugia malayi Probable DNA topoisomerase II 0.0183 0.1608 0.3436
Loa Loa (eye worm) hypothetical protein 0.0088 0.0405 0.0865
Toxoplasma gondii cathepsin B 0.0146 0.1139 0.1139
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0183 0.1608 0.3436
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0427 0.4681 1
Giardia lamblia DNA topoisomerase II 0.0171 0.1447 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0848 1 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0848 1 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0848 1 1
Loa Loa (eye worm) hypothetical protein 0.0427 0.4681 1
Trypanosoma brucei DNA topoisomerase ii 0.0324 0.3381 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0848 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0408 0.4443 0.4208
Plasmodium falciparum DNA gyrase subunit A 0.0848 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0183 0.1608 0.3436
Loa Loa (eye worm) hypothetical protein 0.0066 0.0129 0.0275
Plasmodium vivax DNA gyrase subunit A, putative 0.0848 1 1
Echinococcus multilocularis cathepsin b 0.0427 0.4681 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0404 0.4397 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0183 0.1608 1
Chlamydia trachomatis DNA gyrase subunit B 0.0267 0.267 0.236
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0154 0.124 0.3668
Echinococcus granulosus cathepsin b 0.0427 0.4681 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0183 0.1608 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) > 3 % Allosteric enhancer activity against adenosine A1 receptor ChEMBL. 16078833
Activity (binding) > 3 % Allosteric enhancer activity against adenosine A1 receptor ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 0 % In vitro allosteric enhancer (AE) activity for adenosine A2A receptor at 50 uM ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 0 % In vitro allosteric enhancer (AE) activity for adenosine A2A receptor at 50 uM ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 4.2 % In vitro allosteric enhancer (AE) activity for adenosine A3 receptor at 50 uM ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 4.2 % In vitro allosteric enhancer (AE) activity for adenosine A3 receptor at 50 uM ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 61.2 % In vitro allosteric enhancer (AE) activity for adenosine A1 receptor at 50 uM ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 61.2 % In vitro allosteric enhancer (AE) activity for adenosine A1 receptor at 50 uM ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 65.3 % In vitro allosteric enhancer (AE) activity for adenosine A1 receptor at 50 uM ChEMBL. 16078833
Alloste ic enhan er (AE) (binding) = 65.3 % In vitro allosteric enhancer (AE) activity for adenosine A1 receptor at 50 uM ChEMBL. 16078833
EC50 (functional) > 13 uM Antagonist activity against adenosine A1 receptor ChEMBL. 16078833
EC50 (functional) > 13 uM Antagonist activity against adenosine A1 receptor ChEMBL. 16078833

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

1 literature reference was collected for this gene.

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