TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 574.836 | Formula: C23H19Cl3FN3O5S
H donors: 1 H acceptors: 5 LogP: 5.26 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCN(CC1)S(=O)(=O)c1c(Cl)cc(cc1Cl)Cl)F
InChi: 1S/C23H19Cl3FN3O5S/c24-12-7-16(25)22(17(26)8-12)36(34,35)29-5-3-28(4-6-29)20-10-19-14(9-18(20)27)21(31)15(23(32)33)11-30(19)13-1-2-13/h7-11,13H,1-6H2,(H,32,33)
InChiKey: RQUIBDGXPZUEEE-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 tuberculosis	Possible penicillin-binding protein	0.0223	0.9694	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.1127	0.1274
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1458	0.1673
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1023	0.034
Mycobacterium ulcerans	lipase LipD	0.0035	0.1023	0.2091
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0119	0.4894	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.1023	0.9262
Plasmodium vivax	SET domain protein, putative	0.0029	0.0748	0.6773
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.1023	0.1174
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1458	0.1648
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.327	0.3374
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1023	0.9262
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1022	0.1155
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.3701	0.3818
Echinococcus granulosus	hormone sensitive lipase	0.0204	0.8847	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0748	0.0846
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0119	0.4894	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1022	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1458	0.1648
Brugia malayi	hypothetical protein	0.0035	0.1022	0.1173
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1458	0.1648
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.3701	0.3818
Loa Loa (eye worm)	beta-lactamase	0.0035	0.1023	0.034
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0119	0.4894	0.5532
Leishmania major	hypothetical protein, conserved	0.0035	0.1023	0.2091
Onchocerca volvulus		0.0035	0.1023	0.0297
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0	0.5
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1023	0.1056
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1023	0.034
Onchocerca volvulus		0.0035	0.1023	0.0297
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.327	0.3374
Schistosoma mansoni	aldehyde dehydrogenase	0.0119	0.4894	0.5532
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.1105	0.114
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.327	0.3374
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.1023	0.1056
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1023	0.1157
Plasmodium vivax	glutathione reductase, putative	0.0037	0.1105	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0748	0.0846
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1023	0.1056
Entamoeba histolytica	hypothetical protein	0.0035	0.1022	0.5
Loa Loa (eye worm)	hypothetical protein	0.0204	0.8847	1
Brugia malayi	Pre-SET motif family protein	0.0202	0.8715	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0119	0.4894	0.5532
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.8715	0.9837
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1023	0.1023
Toxoplasma gondii	thioredoxin reductase	0.0037	0.1105	0.2257
Brugia malayi	beta-lactamase family protein	0.0035	0.1023	0.1174
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1458	0.0877
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1023	0.1023
Brugia malayi	Pre-SET motif family protein	0.0029	0.0748	0.0859
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1023	0.1023
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1022	0.1155
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.1023	0.1056
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.1023	0.2091
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0748	0.0846
Trichomonas vaginalis	set domain proteins, putative	0.0229	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.3701	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.1023	0.2091
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0204	0.8847	1
Leishmania major	trypanothione reductase	0.0037	0.1105	0.2257
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1458	0.1648
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.1023	0.1056
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.1023	0.9262
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1023	0.034
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0119	0.4894	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0204	0.8847	1
Brugia malayi	Thioredoxin reductase	0.0037	0.1105	0.1268
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0748	0.0846
Onchocerca volvulus		0.0035	0.1023	0.0297
Mycobacterium tuberculosis	Probable reductase	0.0084	0.327	0.3374
Echinococcus multilocularis	hormone sensitive lipase	0.0204	0.8847	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.1023	0.1157
Trichomonas vaginalis	esterase, putative	0.0035	0.1023	0.1023
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.1127	0.1274
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0748	0.0846
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.1023	0.2091
Brugia malayi	beta-lactamase family protein	0.0035	0.1023	0.1174
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1023	0.034
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0748	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1023	0.034
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0748	0.0846
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0013	0	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0119	0.4894	0.5532
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.1105	0.044
Plasmodium falciparum	glutathione reductase	0.0037	0.1105	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0119	0.4894	0.5049
Entamoeba histolytica	hypothetical protein	0.0035	0.1022	0.5
Mycobacterium tuberculosis	Conserved protein	0.0035	0.1023	0.1056
Mycobacterium ulcerans	beta-lactamase	0.0035	0.1023	0.2091
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.1105	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.1023	0.1023
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.1023	0.034
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0699	0.079
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.1023	0.1056
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.1023	0.9262
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1022	0.1155
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1458	0.1648
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1458	0.1648
Plasmodium falciparum	thioredoxin reductase	0.0037	0.1105	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1022	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.1023	0.1023
Treponema pallidum	NADH oxidase	0.0013	0	0.5
Brugia malayi	beta-lactamase	0.0035	0.1023	0.1174
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.327	0.3374
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.1023	0.1056
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.3701	0.3818
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.1023	0.1056
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0119	0.4894	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1458	0.1648
Trypanosoma brucei	trypanothione reductase	0.0037	0.1105	1
Brugia malayi	glutathione reductase	0.0037	0.1105	0.1268
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.1023	0.1157
Mycobacterium ulcerans	hypothetical protein	0.0035	0.1023	0.2091
Loa Loa (eye worm)	glutathione reductase	0.0037	0.1105	0.044
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0748	0.1529
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0084	0.327	0.8393
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.327	0.3374
Schistosoma mansoni	hypothetical protein	0.0035	0.1022	0.1155
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.1023	0.1056
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.1023	0.1157
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.1105	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0119	0.4894	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1023	0.034
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0204	0.8847	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.111 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: CHEMBL1910241

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1577702