Detailed information for compound 971862

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.491 | Formula: C18H18N4O3S2
  • H donors: 1 H acceptors: 2 LogP: 4.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSC1=NC[C@@]2(S1)[C@H](Nc1ccc(cc1)[N+](=O)[O-])N(c1c2cccc1)OC
  • InChi: 1S/C18H18N4O3S2/c1-25-21-15-6-4-3-5-14(15)18(11-19-17(26-2)27-18)16(21)20-12-7-9-13(10-8-12)22(23)24/h3-10,16,20H,11H2,1-2H3/t16-,18+/m1/s1
  • InChiKey: HHLZOIYTQLVFIE-AEFFLSMTSA-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
Echinococcus multilocularis BC026374 protein (S09 family) 0.0044 0.0194 0.015
Entamoeba histolytica DNA topoisomerase II, putative 0.0135 0.1624 0.4028
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.3945 1
Chlamydia trachomatis DNA gyrase subunit B 0.0079 0.0737 1
Onchocerca volvulus 0.0044 0.0194 0.1678
Schistosoma mansoni P2X receptor subunit 0.0288 0.4028 0.3993
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0181 0.2342 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.3624 0.9763
Trypanosoma brucei DNA topoisomerase ii 0.0152 0.1885 0.7997
Schistosoma mansoni P2X receptor subunit 0.0288 0.4028 0.3993
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.167 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.3945 1
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.3945 1
Schistosoma mansoni DNA topoisomerase type I 0.0181 0.2342 0.2297
Mycobacterium ulcerans carboxylesterase, LipT 0.0044 0.0194 0.0407
Brugia malayi hypothetical protein 0.0228 0.3096 0.8324
Schistosoma mansoni hypothetical protein 0.0047 0.0231 0.0173
Brugia malayi hypothetical protein 0.0158 0.1981 0.5282
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0044 0.0194 0.0348
Loa Loa (eye worm) hypothetical protein 0.0228 0.3096 0.8318
Echinococcus granulosus BC026374 protein S09 family 0.0044 0.0194 0.015
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0082 0.0791 0.839
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0128 0.1509 0.6353
Toxoplasma gondii DNA topoisomerase 2, putative 0.0135 0.1624 0.6856
Plasmodium falciparum topoisomerase I 0.0181 0.2342 0.2369
Echinococcus granulosus p2X purinoceptor 4 0.0288 0.4028 0.4001
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Toxoplasma gondii DNA topoisomerase I, putative 0.0181 0.2342 1
Echinococcus multilocularis microtubule associated protein 2 0.0667 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.3096 0.3065
Leishmania major DNA topoisomerase ii 0.0128 0.1509 0.6353
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0059 0.0014
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0194 0.0136
Onchocerca volvulus 0.0044 0.0194 0.1678
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.3624 0.3586
Trichomonas vaginalis DNA topoisomerase II, putative 0.0135 0.1624 0.4028
Loa Loa (eye worm) hypothetical protein 0.0091 0.0936 0.2403
Echinococcus multilocularis carboxylesterase 5A 0.0262 0.3624 0.3595
Schistosoma mansoni BC026374 protein (S09 family) 0.0044 0.0194 0.0136
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0135 0.1624 0.1587
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.0791 0.3208
Schistosoma mansoni DNA topoisomerase type I 0.0181 0.2342 0.2297
Brugia malayi DNA topoisomerase I 0.0181 0.2342 0.6267
Schistosoma mansoni acetylcholinesterase 0.0044 0.0194 0.0136
Leishmania major telomerase reverse transcriptase, putative 0.0082 0.0791 0.3208
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Echinococcus granulosus para nitrobenzyl esterase 0.0044 0.0194 0.015
Trypanosoma brucei telomerase reverse transcriptase 0.0082 0.0791 0.3208
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0135 0.1624 0.4309
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0059 0.0039
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0231 0.0508
Plasmodium vivax topoisomerase I, putative 0.0181 0.2342 0.2369
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0135 0.1624 0.4309
Echinococcus multilocularis p2X purinoceptor 4 0.0288 0.4028 0.4001
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0128 0.1509 0.6353
Mycobacterium ulcerans glutaminase 0.0267 0.371 1
Schistosoma mansoni gliotactin 0.0044 0.0194 0.0136
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0044 0.0194 0.015
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0044 0.0194 0.1162
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.3022 0.8115
Trichomonas vaginalis spcc417.12 protein, putative 0.0044 0.0194 0.0348
Plasmodium vivax DNA topoisomerase II, putative 0.0135 0.1624 0.1309
Schistosoma mansoni DNA topoisomerase II 0.0135 0.1624 0.1575
Loa Loa (eye worm) hypothetical protein 0.0091 0.0936 0.2403
Loa Loa (eye worm) acetylcholinesterase 1 0.0262 0.3624 0.9763
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0152 0.1885 0.7997
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.0934 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.1981 0.5264
Loa Loa (eye worm) carboxylesterase 0.0262 0.3624 0.9763
Plasmodium vivax telomerase reverse transcriptase, putative 0.0509 0.7512 1
Brugia malayi Carboxylesterase family protein 0.0262 0.3624 0.9764
Echinococcus multilocularis p2X purinoceptor 4 0.0288 0.4028 0.4001
Trypanosoma cruzi DNA topoisomerase II, putative 0.0128 0.1509 0.6353
Echinococcus granulosus acetylcholinesterase 0.0262 0.3624 0.3595
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0035 0.005 0.0297
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Schistosoma mansoni DNA topoisomerase type I 0.0181 0.2342 0.2297
Toxoplasma gondii RNA-directed DNA polymerase 0.0082 0.0791 0.3208
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0091 0.0934 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0152 0.1885 0.7997
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Mycobacterium tuberculosis Carboxylesterase LipT 0.0044 0.0194 0.1162
Plasmodium falciparum telomerase reverse transcriptase 0.0509 0.7512 1
Leishmania major mitochondrial DNA topoisomerase II 0.0152 0.1885 0.7997
Echinococcus multilocularis p2X purinoceptor 4 0.0288 0.4028 0.4001
Brugia malayi Carboxylesterase family protein 0.0262 0.3624 0.9764
Echinococcus granulosus carboxylesterase 5A 0.0262 0.3624 0.3595
Loa Loa (eye worm) carboxylesterase 0.0044 0.0194 0.037
Onchocerca volvulus 0.0044 0.0194 0.1678
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Echinococcus granulosus p2X purinoceptor 4 0.0288 0.4028 0.4001
Echinococcus multilocularis acetylcholinesterase 0.0262 0.3624 0.3595
Mycobacterium ulcerans DNA gyrase subunit B 0.0079 0.0737 0.1889
Brugia malayi Probable DNA topoisomerase II 0.0135 0.1624 0.4309
Onchocerca volvulus 0.0044 0.0194 0.1678
Echinococcus multilocularis DNA topoisomerase 1 0.0181 0.2342 0.2308
Loa Loa (eye worm) TOPoisomerase family member 0.0135 0.1624 0.4287
Echinococcus granulosus DNA topoisomerase 1 0.0181 0.2342 0.2308
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0135 0.1624 0.1587
Schistosoma mansoni glutaminase 0.0267 0.371 0.3673
Echinococcus multilocularis para nitrobenzyl esterase 0.0044 0.0194 0.015
Brugia malayi hypothetical protein 0.0044 0.0194 0.0407
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0044 0.0194 0.015
Giardia lamblia DNA topoisomerase II 0.0128 0.1513 0.229
Loa Loa (eye worm) hypothetical protein 0.0055 0.0362 0.083
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.0934 1
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Brugia malayi Inositol-1 0.0036 0.0059 0.0039
Loa Loa (eye worm) glutaminase 2 0.0267 0.371 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.3945 1
Echinococcus granulosus neuroligin 0.0044 0.0194 0.015
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.167 0.4434
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0079 0.0737 0.2971
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0059 0.0014
Echinococcus granulosus p2X purinoceptor 4 0.0288 0.4028 0.4001
Loa Loa (eye worm) glutaminase 0.0267 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Schistosoma mansoni P2X receptor subunit 0.0288 0.4028 0.3993
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Plasmodium falciparum DNA topoisomerase 2 0.0135 0.1624 0.1309
Schistosoma mansoni P2X receptor subunit 0.0288 0.4028 0.3993
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.167 1
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0181 0.2342 1
Brugia malayi follicle stimulating hormone receptor 0.0224 0.3022 0.8123
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0079 0.0737 0.4415
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.3096 0.3065
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0194 0.0136
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0237 0.0179
Loa Loa (eye worm) carboxylesterase 0.0044 0.0194 0.037
Schistosoma mansoni hypothetical protein 0.005 0.0284 0.0226
Schistosoma mansoni microtubule-associated protein tau 0.0667 1 1
Brugia malayi PAS domain containing protein 0.0047 0.0237 0.0525
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0044 0.0194 0.1162
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.3624 0.9763
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0079 0.0737 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.0231 0.0173
Echinococcus granulosus acetylcholinesterase 0.0262 0.3624 0.3595
Trichomonas vaginalis glutaminase, putative 0.0267 0.371 0.9395
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Schistosoma mansoni neuroligin 3 (S09 family) 0.0044 0.0194 0.0136
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0362 0.083
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Schistosoma mansoni single-minded 0.0047 0.0237 0.0179
Echinococcus multilocularis neuroligin 0.0044 0.0194 0.015
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0194 0.0136
Onchocerca volvulus 0.0044 0.0194 0.1678
Leishmania major DNA topoisomerase IB, large subunit 0.0181 0.2342 1
Brugia malayi hypoxia-induced factor 1 0.0145 0.1788 0.4757
Loa Loa (eye worm) DNA topoisomerase I 0.0181 0.2342 0.6253
Trypanosoma cruzi DNA topoisomerase II, putative 0.0128 0.1509 0.6353
Loa Loa (eye worm) hypoxia-induced factor 1 0.0145 0.1788 0.4737
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.0791 0.3208
Brugia malayi glutaminase DH11.1 0.0267 0.371 1
Onchocerca volvulus 0.0047 0.0231 0.2092
Echinococcus multilocularis acetylcholinesterase 0.0262 0.3624 0.3595

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 umol/L Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 50 umol/L Cytotoxicity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 100 umol/L Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 100 umol/L Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 100 umol/L Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 100 umol/L Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 19394829

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19394829

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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