TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 509.549 | Formula: C26H24FN3O5S
H donors: 1 H acceptors: 5 LogP: 4.44 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)S(=O)(=O)c1ccc3c(c1)cccc3)c(c2)F
InChi: 1S/C26H24FN3O5S/c1-2-28-16-21(26(32)33)25(31)20-14-22(27)24(15-23(20)28)29-9-11-30(12-10-29)36(34,35)19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13-16H,2,9-12H2,1H3,(H,32,33)
InChiKey: YQZTWOSLRVHLHJ-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
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0008	0.0088
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0008	0.0192
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0008	0.0088
Brugia malayi	hypothetical protein	0.0029	0.0069	0.1739
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0131	0.0397	0.4601
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0131	0.0397	0.4601
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0008	0.0088
Toxoplasma gondii	glycosyl transferase, group 4 family protein	0.0131	0.0397	1
Brugia malayi	MH2 domain containing protein	0.0107	0.0321	0.8068
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0049	0.0156
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0117	0.1357
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0008	0.0088
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0031	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0397	0.4601
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.3121	1	1
Mycobacterium ulcerans	undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe	0.0131	0.0397	0.0367
Leishmania major	hypothetical protein, conserved	0.0045	0.012	0.215
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0031	0.0359
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0117	0.1357
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0049	0.0018
Brugia malayi	RNA, U transporter 1	0.0074	0.0213	0.5357
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0031	0.0359
Brugia malayi	ecdysteroid receptor	0.001	0.0008	0.0192
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0049	0.0018
Plasmodium falciparum	ataxin-2 like protein, putative	0.0045	0.012	0.2426
Chlamydia trachomatis	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.1186	0.3787	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0117	0.1357
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0031	0.0359
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	0.0131	0.0397	0.4601
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0008	0.0088
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0008	0.0088
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0008	0.0088
Schistosoma mansoni	hypothetical protein	0.0276	0.0864	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0008	0.0088
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0008	0.0088
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0276	0.0864	1
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.3121	1	0.5
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	0.1186	0.3787	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0049	0.0156
Toxoplasma gondii	LsmAD domain-containing protein	0.0045	0.012	0.1784
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0008	0.0088
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0008	0.0192
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0008	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0049	0.0573
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0049	0.0018
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0008	0.0192
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0008	0.0088
Onchocerca volvulus		0.0023	0.0049	0.1073
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0117	0.1357
Loa Loa (eye worm)	MH2 domain-containing protein	0.0107	0.0321	0.3712
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0008	0.0192
Schistosoma mansoni	hypothetical protein	0.002	0.0041	0.0473
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0008	0.0088
Trypanosoma cruzi	PAB1-binding protein , putative	0.0045	0.012	0.215
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0049	0.0018
Entamoeba histolytica	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0131	0.0397	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0117	0.1357
Trypanosoma brucei	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0131	0.0397	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Plasmodium falciparum	importin beta, putative	0.0026	0.006	0.0781
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0008	0.0088
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.3121	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0117	0.1357
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	0.0131	0.0397	0.4601
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0049	0.0156
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0117	0.1357
Plasmodium falciparum	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0131	0.0397	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0049	0.0573
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0049	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0049	0.0573
Schistosoma mansoni	importin beta-1	0.0026	0.006	0.0691
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0008	0.0192
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0049	0.0156
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0008	0.0088
Brugia malayi	nuclear receptor NHR-88	0.001	0.0008	0.0192
Echinococcus multilocularis	snurportin 1	0.0276	0.0864	1
Echinococcus granulosus	importin subunit beta 1	0.0026	0.006	0.0691
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0049	0.0156
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0117	0.295
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0045	0.012	0.1389
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.002	0.0041	0.0473
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0008	0.0088
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0026	0.006	0.0691
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0008	0.0088
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0131	0.0397	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Echinococcus granulosus	snurportin 1	0.0276	0.0864	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0049	0.0018
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0049	0.0018
Brugia malayi	hypothetical protein	0.0045	0.012	0.3018
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0049	0.0018
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0008	0.0088
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0008	0.0088
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0049	0.0018
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0008	0.0088
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0008	0.0192
Trypanosoma brucei	PAB1-binding protein , putative	0.0045	0.012	0.1784
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0008	0.0088
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Loa Loa (eye worm)	transcription factor SMAD2	0.0107	0.0321	0.3712
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0008	0.0192
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0117	0.1357
Brugia malayi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0131	0.0397	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0008	0.0088
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0049	0.1245
Echinococcus multilocularis	importin subunit beta 1	0.0026	0.006	0.0691
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0008	0.0088
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0049	0.0021
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0049	0.1245
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0031	0.0359
Onchocerca volvulus		0.0131	0.0397	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0008	0.0088
Giardia lamblia	UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase	0.0131	0.0397	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0008	0.0088
Trichomonas vaginalis	glucosaminephosphotransferase, putative	0.0131	0.0397	1
Brugia malayi	nuclear hormone receptor	0.001	0.0008	0.0192
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0008	0.0088
Plasmodium vivax	ataxin-2 like protein, putative	0.0045	0.012	0.2426
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0008	0.0192
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0008	0.0088
Brugia malayi	Importin beta-1 subunit	0.0026	0.006	0.1501
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0049	0.1245
Brugia malayi	steroid hormone receptor	0.001	0.0008	0.0192
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0008	0.0088
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0031	0.0003
Plasmodium vivax	importin-beta 2, putative	0.0026	0.006	0.0781
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0008	0.0088
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0049	0.0156
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0131	0.0397	1
Schistosoma mansoni	coup transcription factor	0.001	0.0008	0.0088
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0008	0.0192
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0008	0.0192
Loa Loa (eye worm)	hypothetical protein	0.001	0.0008	0.0088
Trypanosoma cruzi	PAB1-binding protein , putative	0.0045	0.012	0.215
Plasmodium vivax	N-acetylglucosamine-1-phosphate transferase, putative	0.0131	0.0397	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0008	0.0192
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0008	0.0088
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0008	0.0088
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0008	0.0192
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0008	0.0192
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0008	0.0088
Plasmodium falciparum	ataxin-2 like protein, putative	0.0045	0.012	0.2426
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0008	0.0192
Leishmania major	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0131	0.0397	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0008	0.0192
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.002	0.0041	0.0473

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.251 umol/ml	Antibacterial activity against Escherichia coli ATCC 25922 after 18 hrs by EUCAST broth dilution method	ChEMBL.	21982337

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: CHEMBL1910226

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.

Detailed information for compound 1580112