Detailed information for compound 971861

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-/m0/s1
  • InChiKey: HHLZOIYTQLVFIE-WMZOPIPTSA-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
Schistosoma mansoni neuroligin 3 (S09 family) 0.0044 0.0194 0.0136
Trichomonas vaginalis glutaminase, putative 0.0267 0.371 0.9395
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Echinococcus granulosus acetylcholinesterase 0.0262 0.3624 0.3595
Schistosoma mansoni survival motor neuron protein 0.0047 0.0231 0.0173
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0079 0.0737 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
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
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 hypothetical protein 0.005 0.0284 0.0226
Loa Loa (eye worm) carboxylesterase 0.0044 0.0194 0.037
Brugia malayi PAS domain containing protein 0.0047 0.0237 0.0525
Schistosoma mansoni microtubule-associated protein tau 0.0667 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0044 0.0194 0.1162
Loa Loa (eye worm) hypothetical protein 0.0262 0.3624 0.9763
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0145 0.1788 0.4737
Trypanosoma cruzi DNA topoisomerase II, putative 0.0128 0.1509 0.6353
Brugia malayi glutaminase DH11.1 0.0267 0.371 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.0791 0.3208
Onchocerca volvulus 0.0047 0.0231 0.2092
Echinococcus multilocularis acetylcholinesterase 0.0262 0.3624 0.3595
Loa Loa (eye worm) hypothetical protein 0.0055 0.0362 0.083
Schistosoma mansoni single-minded 0.0047 0.0237 0.0179
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Onchocerca volvulus 0.0044 0.0194 0.1678
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0194 0.0136
Echinococcus multilocularis neuroligin 0.0044 0.0194 0.015
Loa Loa (eye worm) DNA topoisomerase I 0.0181 0.2342 0.6253
Brugia malayi hypoxia-induced factor 1 0.0145 0.1788 0.4757
Leishmania major DNA topoisomerase IB, large subunit 0.0181 0.2342 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0079 0.0737 0.1889
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
Echinococcus granulosus carboxylesterase 5A 0.0262 0.3624 0.3595
Loa Loa (eye worm) carboxylesterase 0.0044 0.0194 0.037
Brugia malayi Carboxylesterase family protein 0.0262 0.3624 0.9764
Echinococcus multilocularis p2X purinoceptor 4 0.0288 0.4028 0.4001
Onchocerca volvulus 0.0044 0.0194 0.1678
Brugia malayi Probable DNA topoisomerase II 0.0135 0.1624 0.4309
Echinococcus granulosus DNA topoisomerase 1 0.0181 0.2342 0.2308
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0135 0.1624 0.1587
Loa Loa (eye worm) TOPoisomerase family member 0.0135 0.1624 0.4287
Onchocerca volvulus 0.0044 0.0194 0.1678
Echinococcus multilocularis DNA topoisomerase 1 0.0181 0.2342 0.2308
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0044 0.0194 0.015
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Echinococcus multilocularis para nitrobenzyl esterase 0.0044 0.0194 0.015
Brugia malayi hypothetical protein 0.0044 0.0194 0.0407
Schistosoma mansoni glutaminase 0.0267 0.371 0.3673
Echinococcus granulosus acetylcholinesterase 0.0262 0.3624 0.3595
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
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
Toxoplasma gondii RNA-directed DNA polymerase 0.0082 0.0791 0.3208
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0091 0.0934 1
Schistosoma mansoni DNA topoisomerase type I 0.0181 0.2342 0.2297
Leishmania major mitochondrial DNA topoisomerase II 0.0152 0.1885 0.7997
Plasmodium falciparum telomerase reverse transcriptase 0.0509 0.7512 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0044 0.0194 0.1162
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0152 0.1885 0.7997
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Echinococcus granulosus neuroligin 0.0044 0.0194 0.015
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.3945 1
Loa Loa (eye worm) glutaminase 0.0267 0.371 1
Echinococcus granulosus p2X purinoceptor 4 0.0288 0.4028 0.4001
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
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.167 0.4434
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 follicle stimulating hormone receptor 0.0224 0.3022 0.8123
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0181 0.2342 1
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
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.0934 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0362 0.083
Giardia lamblia DNA topoisomerase II 0.0128 0.1513 0.229
Brugia malayi Inositol-1 0.0036 0.0059 0.0039
Brugia malayi Carboxylesterase family protein 0.0044 0.0194 0.0407
Loa Loa (eye worm) glutaminase 2 0.0267 0.371 1
Leishmania major telomerase reverse transcriptase, putative 0.0082 0.0791 0.3208
Schistosoma mansoni acetylcholinesterase 0.0044 0.0194 0.0136
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0135 0.1624 0.4309
Trypanosoma brucei telomerase reverse transcriptase 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
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0231 0.0508
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0059 0.0039
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0135 0.1624 0.4309
Plasmodium vivax topoisomerase I, putative 0.0181 0.2342 0.2369
Trichomonas vaginalis DNA topoisomerase II, putative 0.0135 0.1624 0.4028
Onchocerca volvulus 0.0044 0.0194 0.1678
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0044 0.0194 0.0136
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0262 0.3624 0.3586
Echinococcus multilocularis carboxylesterase 5A 0.0262 0.3624 0.3595
Loa Loa (eye worm) hypothetical protein 0.0091 0.0936 0.2403
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.0791 0.3208
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0135 0.1624 0.1587
Schistosoma mansoni BC026374 protein (S09 family) 0.0044 0.0194 0.0136
Brugia malayi DNA topoisomerase I 0.0181 0.2342 0.6267
Schistosoma mansoni DNA topoisomerase type I 0.0181 0.2342 0.2297
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0152 0.1885 0.7997
Loa Loa (eye worm) acetylcholinesterase 1 0.0262 0.3624 0.9763
Loa Loa (eye worm) hypothetical protein 0.0091 0.0936 0.2403
Schistosoma mansoni DNA topoisomerase II 0.0135 0.1624 0.1575
Plasmodium vivax DNA topoisomerase II, putative 0.0135 0.1624 0.1309
Loa Loa (eye worm) carboxylesterase 0.0262 0.3624 0.9763
Loa Loa (eye worm) hypothetical protein 0.0158 0.1981 0.5264
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0091 0.0934 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0128 0.1509 0.6353
Echinococcus multilocularis p2X purinoceptor 4 0.0288 0.4028 0.4001
Brugia malayi Carboxylesterase family protein 0.0262 0.3624 0.9764
Plasmodium vivax telomerase reverse transcriptase, putative 0.0509 0.7512 1
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
Schistosoma mansoni gliotactin 0.0044 0.0194 0.0136
Mycobacterium ulcerans glutaminase 0.0267 0.371 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0128 0.1509 0.6353
Echinococcus multilocularis p2X purinoceptor 4 0.0288 0.4028 0.4001
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
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.3945 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.3945 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0044 0.0194 0.0407
Schistosoma mansoni DNA topoisomerase type I 0.0181 0.2342 0.2297
Schistosoma mansoni hypothetical protein 0.0047 0.0231 0.0173
Brugia malayi hypothetical protein 0.0228 0.3096 0.8324
Chlamydia trachomatis DNA gyrase subunit B 0.0079 0.0737 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.3945 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0044 0.0194 0.015
Entamoeba histolytica DNA topoisomerase II, putative 0.0135 0.1624 0.4028
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Schistosoma mansoni P2X receptor subunit 0.0288 0.4028 0.3993
Onchocerca volvulus 0.0044 0.0194 0.1678
Trypanosoma brucei DNA topoisomerase ii 0.0152 0.1885 0.7997
Loa Loa (eye worm) hypothetical protein 0.0262 0.3624 0.9763
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0181 0.2342 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.167 1
Schistosoma mansoni P2X receptor subunit 0.0288 0.4028 0.3993
Plasmodium falciparum topoisomerase I 0.0181 0.2342 0.2369
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Echinococcus granulosus p2X purinoceptor 4 0.0288 0.4028 0.4001
Toxoplasma gondii DNA topoisomerase I, putative 0.0181 0.2342 1
Echinococcus multilocularis microtubule associated protein 2 0.0667 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0059 0.0014
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.3096 0.3065
Leishmania major DNA topoisomerase ii 0.0128 0.1509 0.6353
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Echinococcus granulosus BC026374 protein S09 family 0.0044 0.0194 0.015
Loa Loa (eye worm) hypothetical protein 0.0228 0.3096 0.8318
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0044 0.0194 0.0348
Brugia malayi hypothetical protein 0.0158 0.1981 0.5282
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.037
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0082 0.0791 0.839
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.3945 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0135 0.1624 0.6856
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0128 0.1509 0.6353

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 30.2 umol/L Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 54.5 umol/L Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 88 umol/L Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 19394829
IC50 (functional) = 100 umol/L Cytotoxicity against human Jurkat 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 HeLa cells after 72 hrs by MTT assay ChEMBL. 19394829

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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