TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 492.995 | Formula: C26H22ClFN4OS
H donors: 2 H acceptors: 2 LogP: 6.3 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(s2)C#CC1CCCCN1
InChi: 1S/C26H22ClFN4OS/c27-23-13-20(8-10-24(23)33-15-17-4-3-5-18(28)12-17)32-25-22-14-21(34-26(22)31-16-30-25)9-7-19-6-1-2-11-29-19/h3-5,8,10,12-14,16,19,29H,1-2,6,11,15H2,(H,30,31,32)
InChiKey: UAEMWPZDQUTZQF-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0285	0.2646
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0481	0.0837
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1582	0.5533
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0214	0.0214
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1471	0.1452
Echinococcus granulosus	intermediate filament protein	0.0027	0.0663	0.0642
Echinococcus granulosus	survival motor neuron protein 1	0.023	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1471	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0214	0.0214
Entamoeba histolytica	hypothetical protein	0.007	0.263	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0481	0.0837
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.263	1
Echinococcus multilocularis	musashi	0.0027	0.0663	0.0642
Echinococcus granulosus	lamin dm0	0.0027	0.0663	0.0642
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0481	0.0397
Entamoeba histolytica	hypothetical protein	0.007	0.263	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1471	0.1452
Brugia malayi	hypothetical protein	0.007	0.263	0.2564
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0285	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0481	0.0481
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0285	0.2646
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0285	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0481	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0285	0.0263
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0481	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0285	0.0263
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0481	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0285	0.3668
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0481	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0481	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0481	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0285	0.0198
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0214	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1471	0.5058
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0285	0.0263
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0481	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0663	0.0663
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1471	0.5058
Schistosoma mansoni	hypothetical protein	0.007	0.263	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0214	0.0214
Brugia malayi	intermediate filament protein	0.0027	0.0663	0.058
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0663	0.058
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1471	0.1452
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0285	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.263	0.2613
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0214	0.5
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0481	1
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0214	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0481	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0285	0.0198
Echinococcus multilocularis	lamin dm0	0.0027	0.0663	0.0642
Loa Loa (eye worm)	hypothetical protein	0.023	1	1
Echinococcus granulosus	lamin	0.0027	0.0663	0.0642
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1471	0.1471
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0481	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0023	0.0023
Onchocerca volvulus		0.0027	0.0663	0.1647
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0285	0.0285
Echinococcus multilocularis	survival motor neuron protein 1	0.023	1	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1582	0.1507
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0663	0.1611
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0285	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0285	0.5
Schistosoma mansoni	hypothetical protein	0.0047	0.1582	0.5533
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0285	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0481	0.0481
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Schistosoma mansoni	lamin	0.0027	0.0663	0.1611
Onchocerca volvulus		0.0047	0.1582	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0285	0.0263
Echinococcus multilocularis	lamin	0.0027	0.0663	0.0642
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0481	0.0397
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0285	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0481	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0481	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0481	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Entamoeba histolytica	hypothetical protein	0.007	0.263	1
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0285	0.0263
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0088	0.0088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1471	0.5058
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0214	0.0214
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0285	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0285	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0285	0.3668
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0663	0.0663
Trypanosoma brucei	unspecified product	0.0019	0.0285	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0285	0.0263
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0481	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0481	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0285	0.5
Onchocerca volvulus		0.0027	0.0663	0.1647
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0481	0.0397
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0285	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0026	0.064	0.064
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0285	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0285	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0481	0.0837
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0285	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.263	0.2613
Schistosoma mansoni	lamin	0.0027	0.0663	0.1611
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0481	0.0481
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1471	0.1395
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0214	0.139
Entamoeba histolytica	hypothetical protein	0.007	0.263	1

Activities

No activities found for this compound.

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

ChEMBL: CHEMBL546250

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1042420