Detailed information for compound 606241

Basic information

Technical information
  • TDR Targets ID: 606241
  • Name: (2Z)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)m ethylidene]-[1]benzothiolo[3,2-d][1,3]thiazol e
  • MW: 389.556 | Formula: C23H21N2S2+
  • H donors: 0 H acceptors: 0 LogP: 6.84 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1/c(=C/c2ccc3c([n+]2CC)cccc3)/sc2c1c1ccccc1s2
  • InChi: 1S/C23H21N2S2/c1-3-24-17(14-13-16-9-5-7-11-19(16)24)15-21-25(4-2)22-18-10-6-8-12-20(18)26-23(22)27-21/h5-15H,3-4H2,1-2H3/q+1
  • InChiKey: IMLLIMZTNXZWNN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-[1]benzothiolo[3,2-d][1,3]thiazole
  • (2Z)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]benzothiopheno[3,2-d]thiazole
  • 1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]benzothiopheno[3,2-d]thiazole
  • (2Z)-1-ethyl-2-[(1-ethyl-2-quinolin-1-iumyl)methylene]benzothiopheno[3,2-d]thiazole
  • 1-ethyl-2-[(1-ethyl-2-quinolin-1-iumyl)methylene]benzothiopheno[3,2-d]thiazole
  • BAS 00472234
  • ZINC04713706

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
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.01 0.3236 1
Schistosoma mansoni chromobox protein 0.0069 0.1847 0.161
Loa Loa (eye worm) thioredoxin reductase 0.004 0.054 0.0415
Loa Loa (eye worm) hypothetical protein 0.0049 0.0976 0.0857
Mycobacterium tuberculosis Probable dehydrogenase 0.009 0.2789 0.8342
Echinococcus multilocularis peregrin 0.0058 0.1341 0.0824
Schistosoma mansoni tar DNA-binding protein 0.0253 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1847 0.174
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0253 1 1
Echinococcus granulosus chromobox protein 1 0.0069 0.1847 0.1361
Echinococcus granulosus peregrin 0.0058 0.1341 0.0824
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0976 0.0857
Loa Loa (eye worm) glutathione reductase 0.004 0.054 0.0415
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0.1341 1
Brugia malayi jmjC domain containing protein 0.0189 0.7159 0.7076
Echinococcus multilocularis chromobox protein 1 0.0069 0.1847 0.1361
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0632 0.414
Echinococcus granulosus jumonji domain containing protein 0.008 0.2343 0.1886
Brugia malayi PHD-finger family protein 0.0058 0.1341 0.109
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.009 0.2789 0.8342
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0189 0.7159 0.6989
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.2796 0.2587
Mycobacterium tuberculosis Probable reductase 0.009 0.2789 0.8342
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1847 1
Loa Loa (eye worm) PHD-finger family protein 0.0058 0.1341 0.1227
Schistosoma mansoni chromobox protein 0.0069 0.1847 0.161
Onchocerca volvulus Alhambra homolog 0.0058 0.1341 1
Brugia malayi MH2 domain containing protein 0.0125 0.4325 0.416
Loa Loa (eye worm) RNA binding protein 0.0253 1 1
Echinococcus multilocularis tar DNA binding protein 0.0253 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.01 0.3236 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.3168 0.3078
Brugia malayi jmjC domain containing protein 0.007 0.1879 0.1643
Echinococcus granulosus PHD finger protein rhinoceros 0.0058 0.1341 0.0824
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1847 1
Schistosoma mansoni tar DNA-binding protein 0.0253 1 1
Echinococcus multilocularis jumonji domain containing protein 0.008 0.2343 0.1886
Brugia malayi chromobox protein homolog 3 0.0039 0.0501 0.0225
Echinococcus granulosus lysine specific demethylase 5A 0.007 0.1879 0.1394
Schistosoma mansoni jumonji domain containing protein 0.015 0.5438 0.5305
Mycobacterium tuberculosis Putative ferredoxin reductase 0.009 0.2789 0.8342
Brugia malayi Thioredoxin reductase 0.004 0.054 0.0265
Mycobacterium tuberculosis Probable oxidoreductase 0.01 0.3236 1
Giardia lamblia PHD finger protein 15 0.0058 0.1341 0.5
Trypanosoma brucei trypanothione reductase 0.004 0.054 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0119 0.4064 0.3985
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.01 0.3236 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1341 0.1227
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0501 0.2714
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0189 0.7159 0.6989
Echinococcus granulosus chromobox protein 1 0.0069 0.1847 0.1361
Loa Loa (eye worm) hypothetical protein 0.0034 0.0283 0.0154
Loa Loa (eye worm) hypothetical protein 0.0039 0.0501 0.0376
Plasmodium vivax hypothetical protein, conserved 0.0058 0.1341 1
Schistosoma mansoni tar DNA-binding protein 0.0253 1 1
Brugia malayi Bromodomain containing protein 0.0058 0.1341 0.109
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2796 0.2366
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2796 0.2366
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0632 0.3419
Echinococcus granulosus tar DNA binding protein 0.0253 1 1
Brugia malayi glutathione reductase 0.004 0.054 0.0265
Echinococcus multilocularis chromobox protein 1 0.0069 0.1847 0.1361
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.009 0.2789 0.8342
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.4325 0.425
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0632 0.3419
Schistosoma mansoni tar DNA-binding protein 0.0253 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0501 0.2714
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2796 0.2587
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.1879 0.1772
Echinococcus multilocularis PHD finger protein rhinoceros 0.0058 0.1341 0.0824
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0976 0.0714
Schistosoma mansoni hypothetical protein 0.0058 0.1341 0.109
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0058 0.1341 0.109
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.2796 0.2701
Brugia malayi TAR-binding protein 0.0253 1 1
Plasmodium falciparum phd finger protein, putative 0.0058 0.1341 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2796 0.2366
Loa Loa (eye worm) TAR-binding protein 0.0253 1 1
Schistosoma mansoni tar DNA-binding protein 0.0253 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0976 0.0714
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2796 0.2366
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.1879 0.1643
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2796 0.2587
Trypanosoma cruzi trypanothione reductase, putative 0.004 0.054 0.5
Leishmania major trypanothione reductase 0.004 0.054 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0501 0.3063
Brugia malayi Heterochromatin protein 1 0.0069 0.1847 0.161
Echinococcus multilocularis lysine specific demethylase 5A 0.007 0.1879 0.1394
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.4325 0.425
Schistosoma mansoni jumonji/arid domain-containing protein 0.007 0.1879 0.1643
Brugia malayi RNA recognition motif domain containing protein 0.0253 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2796 0.2587
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0.1341 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.009 0.2789 0.8342

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 4.77 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 = 4.77 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.0992 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.0992 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.1335 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.1335 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (functional) = 0.00621 uM NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101
IFI promiscuity index = 0.18333 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Schizont size (functional) = 32.77 um NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium yoelii ChEMBL23 22096101
Plasmodium falciparum ChEMBL23 18579783

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.