Detailed information for compound 952336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.838 | Formula: C21H16BrClOS2
  • H donors: 0 H acceptors: 1 LogP: 7.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CS/C(=C/c1sccc1C)/C(=O)c1ccc(cc1)Br
  • InChi: 1S/C21H16BrClOS2/c1-14-10-11-25-19(14)12-20(21(24)16-4-6-17(22)7-5-16)26-13-15-2-8-18(23)9-3-15/h2-12H,13H2,1H3/b20-12+
  • InChiKey: ODGQGGKDMPYCMD-UDWIEESQSA-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
Plasmodium falciparum calcium-dependent protein kinase 5 0.0033 0.0372 0.0404
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0033 0.0371 0.0309
Loa Loa (eye worm) hypothetical protein 0.0032 0.036 0.1291
Loa Loa (eye worm) sugar transporter 0.0015 0.0064 0.0127
Onchocerca volvulus 0.0015 0.0064 0.5
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0032 0.036 0.0298
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0033 0.0372 0.0404
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0032 0.036 0.0413
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0033 0.0372 0.0404
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Toxoplasma gondii lysine-tRNA ligase 0.0024 0.0217 0.0308
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0024 0.0217 1
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0021 0.0166 0.0641
Plasmodium falciparum hexose transporter 0.0107 0.1658 0.2094
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0032 0.036 0.0413
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Leishmania major glucose transporter, lmgt3 0.0033 0.0379 0.8107
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 0.1658 0.1604
Echinococcus multilocularis lysyl tRNA synthetase 0.0024 0.0217 0.0154
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0379 0.1973
Loa Loa (eye worm) hypothetical protein 0.0032 0.036 0.1291
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Onchocerca volvulus 0.0015 0.0064 0.5
Trypanosoma cruzi hexose transporter, putative 0.0018 0.0118 0.1383
Trichomonas vaginalis glucose transporter, putative 0.0033 0.0379 0.1973
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0033 0.0371 0.0309
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0033 0.0371 0.1336
Brugia malayi Cam kinase protein 1 0.0033 0.0371 0.1224
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0033 0.0371 0.0309
Onchocerca volvulus 0.0015 0.0064 0.5
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Onchocerca volvulus 0.0015 0.0064 0.5
Onchocerca volvulus 0.0015 0.0064 0.5
Echinococcus granulosus lysyl tRNA synthetase 0.0024 0.0217 0.0154
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0032 0.036 0.1179
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0033 0.0371 0.0309
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0033 0.0371 0.0309
Giardia lamblia Prolyl-tRNA synthetase 0.0032 0.036 1
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0033 0.0371 0.7919
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0107 0.1658 0.1604
Loa Loa (eye worm) major facilitator superfamily transporter 0.0015 0.0064 0.0127
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0024 0.0217 1
Entamoeba histolytica protein kinase, putative 0.0033 0.0371 1
Schistosoma mansoni glucose transport protein 0.0107 0.1658 0.2224
Loa Loa (eye worm) hypothetical protein 0.0159 0.2573 1
Schistosoma mansoni protein kinase 0.0033 0.0371 0.0429
Trichomonas vaginalis CAMK family protein kinase 0.0033 0.0371 0.1927
Mycobacterium ulcerans sugar-transport integral membrane protein SugI 0.0015 0.0064 0.2954
Echinococcus granulosus calcium dependent protein kinase 0.0031 0.0336 0.0274
Echinococcus multilocularis hedgehog 0.0586 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0107 0.1658 0.1604
Loa Loa (eye worm) hypothetical protein 0.0024 0.0217 0.073
Leishmania major lysyl-tRNA synthetase, putative 0.0024 0.0217 0.395
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0032 0.036 0.0298
Schistosoma mansoni lysyl-tRNA synthetase 0.0024 0.0217 0.0214
Loa Loa (eye worm) hypothetical protein 0.0159 0.2573 1
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0037 0.0452 0.0779
Plasmodium falciparum protein kinase 7 0.0301 0.5044 0.6542
Onchocerca volvulus 0.0015 0.0064 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0033 0.0371 0.0309
Mycobacterium ulcerans integral membrane transport protein 0.0015 0.0064 0.2954
Schistosoma mansoni protein kinase 0.0033 0.0371 0.0429
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Brugia malayi lysyl-tRNA synthetase 0.0024 0.0217 0.0611
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0107 0.1658 0.1604
Onchocerca volvulus 0.0015 0.0064 0.5
Plasmodium vivax lysine--tRNA ligase, putative 0.0024 0.0217 0.0201
Trypanosoma brucei THT1 - hexose transporter, putative 0.0033 0.0379 0.8107
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Loa Loa (eye worm) major facilitator superfamily transporter 0.0015 0.0064 0.0127
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0032 0.036 1
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Leishmania major glucose transporter, lmgt2 0.0033 0.0379 0.8107
Loa Loa (eye worm) hypothetical protein 0.0033 0.0371 0.1336
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Schistosoma mansoni hypothetical protein 0.0107 0.1658 0.2224
Plasmodium falciparum calcium-dependent protein kinase 2 0.0033 0.0372 0.0404
Plasmodium vivax calcium-dependent protein kinase, putative 0.0033 0.0372 0.0404
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Leishmania major protein kinase, putative 0.0033 0.0371 0.7919
Trichomonas vaginalis sugar transporter, putative 0.0033 0.0379 0.1973
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0015 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0256 0.088
Trypanosoma brucei THT1 - hexose transporter, putative 0.0033 0.0379 0.8107
Trypanosoma brucei glucose transporter 1E 0.0033 0.0379 0.8107
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0037 0.0452 1
Schistosoma mansoni hypothetical protein 0.0427 0.723 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0107 0.1658 0.3201
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 0.1658 0.1604
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Treponema pallidum prolyl-tRNA synthetase 0.0011 0 0.5
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0379 0.8107
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0024 0.0217 0.395
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0032 0.036 0.1855
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.002 0.0155 1
Leishmania major glucose transporter, lmgt1 0.0033 0.0379 0.8107
Mycobacterium ulcerans fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT 0.0015 0.0064 0.2954
Onchocerca volvulus 0.0015 0.0064 0.5
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0033 0.0371 0.1224
Plasmodium falciparum mitogen-activated protein kinase 2 0.0172 0.2801 0.3595
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0033 0.0372 0.0617
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 0.1658 0.1604
Chlamydia trachomatis lysine--tRNA ligase 0.0024 0.0217 1
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0037 0.0452 1
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0033 0.0372 0.0404
Schistosoma mansoni serine/threonine protein kinase 0.0033 0.0371 0.0429
Plasmodium falciparum proline--tRNA ligase 0.0037 0.0452 0.051
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0032 0.036 0.1179
Trichomonas vaginalis sugar transporter, putative 0.0033 0.0379 0.1973
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0024 0.0217 0.0961
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0033 0.0371 0.0309
Giardia lamblia Lysyl-tRNA synthetase 0.0024 0.0217 0.5182
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.1658 1
Echinococcus multilocularis calcium dependent protein kinase 0.0031 0.0336 0.0274
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0033 0.0372 0.0617
Leishmania major glucose transporter/membrane transporter D2, putative 0.0033 0.0379 0.8107
Echinococcus multilocularis General substrate transporter 0.0092 0.1398 0.1342
Onchocerca volvulus 0.0015 0.0064 0.5
Echinococcus granulosus General substrate transporter 0.0092 0.1398 0.1342
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0033 0.0372 0.0617
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0033 0.0371 0.0309
Plasmodium falciparum calcium-dependent protein kinase 1 0.0033 0.0372 0.0404
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0033 0.0371 0.1336
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 0.1658 0.1604
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0032 0.036 0.9253
Brugia malayi Hint module family protein 0.0159 0.2573 1
Trypanosoma brucei glucose transporter 2A 0.0033 0.0379 0.8107
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0107 0.1658 0.1604
Onchocerca volvulus 0.0015 0.0064 0.5
Plasmodium falciparum lysine--tRNA ligase 0.0024 0.0217 0.0201
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.002 0.0155 1
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0037 0.0452 1
Onchocerca volvulus Putative transporter 0.0015 0.0064 0.5
Schistosoma mansoni lysyl-tRNA synthetase 0.0024 0.0217 0.0214
Plasmodium vivax proline--tRNA ligase, putative 0.0037 0.0452 0.051
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0037 0.0452 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0379 0.1973
Brugia malayi Hint module family protein 0.0159 0.2573 1
Brugia malayi Sugar transporter family protein 0.0107 0.1658 0.6354
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0172 0.2801 0.3595
Plasmodium vivax hexose transporter 0.0107 0.1658 0.2094
Onchocerca volvulus 0.0015 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0064 0.0127
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Trypanosoma brucei THT1 - hexose transporter, putative 0.0033 0.0379 0.8107
Plasmodium falciparum protein kinase 6 0.0453 0.7676 1
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.0172 0.2801 0.5495
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Plasmodium falciparum calcium-dependent protein kinase 3 0.0033 0.0372 0.0404
Loa Loa (eye worm) sugar transporter 0.0107 0.1658 0.6401
Toxoplasma gondii protein kinase, putative 0.0301 0.5044 1
Plasmodium falciparum calcium-dependent protein kinase 4 0.0033 0.0372 0.0404
Trypanosoma cruzi hexose transporter 0.0033 0.0379 0.8107
Trypanosoma brucei glucose transporter, putative 0.0033 0.0379 0.8107
Schistosoma mansoni glucose transport protein 0.0107 0.1658 0.2224
Plasmodium vivax CDK-related protein kinase 6, putative 0.0453 0.7676 1
Trichomonas vaginalis sugar transporter, putative 0.0033 0.0379 0.1973
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0024 0.0217 0.395
Onchocerca volvulus 0.0015 0.0064 0.5
Onchocerca volvulus 0.0015 0.0064 0.5
Onchocerca volvulus 0.0015 0.0064 0.5
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0037 0.0452 1
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0379 0.8107
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0024 0.0217 0.3046
Entamoeba histolytica protein kinase, putative 0.0033 0.0371 1
Trypanosoma cruzi hexose transporter, putative 0.0033 0.0379 0.8107
Mycobacterium ulcerans sugar transporter 0.0015 0.0064 0.2954
Onchocerca volvulus 0.0015 0.0064 0.5
Schistosoma mansoni glucose transport protein 0.0107 0.1658 0.2224
Onchocerca volvulus 0.0015 0.0064 0.5
Schistosoma mansoni protein kinase 0.0033 0.0371 0.0429
Trichomonas vaginalis glucose transporter, putative 0.0033 0.0379 0.1973

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 25 uM Growth inhibition of human K562 cells expressing p210Bcr/Abl after 96 hrs by trypan blue exclusion assay ChEMBL. 20188579
GI50 (functional) = 25 uM Growth inhibition of human DU145 cells after 96 hrs by trypan blue exclusion assay ChEMBL. 20188579

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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