TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.959 | Formula: C21H24ClN4O2S-
H donors: 1 H acceptors: 3 LogP: 2.78 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCCCC(=O)N1CCCN(CC1)C(=O)c1ncc2c(c1)c1ccccc1s2.[Cl-]
InChi: 1S/C21H24N4O2S.ClH/c22-8-3-7-20(26)24-9-4-10-25(12-11-24)21(27)17-13-16-15-5-1-2-6-18(15)28-19(16)14-23-17;/h1-2,5-6,13-14H,3-4,7-12,22H2;1H/p-1
InChiKey: ZOEKMCMXZGZBET-UHFFFAOYSA-M

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
Loa Loa (eye worm)	beta-lactamase	0.0155	0.1408	0.2487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0107	0.019
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0119	0.1037	0.1037
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0113	0.0981	0.1287
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0373	0.0665
Brugia malayi	MH2 domain containing protein	0.0522	0.519	0.9249
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0438	0.4327	0.7704
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0053	0.0356	0.0467
Trichomonas vaginalis	D-aminoacylase, putative	0.0155	0.1408	0.251
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.0245	0.0437
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0356	0.0635
Toxoplasma gondii	thioredoxin reductase	0.0052	0.035	0.081
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1408	0.2487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0106	0.019
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0022	0.0039	0.0279
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0036	0.018	0.0237
Trypanosoma cruzi	hypothetical protein, conserved	0.0155	0.1408	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0132	0.1174	0.1174
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0025	0.0071	0.0501
Plasmodium vivax	glutathione reductase, putative	0.0052	0.035	0.2488
Schistosoma mansoni	hypothetical protein	0.0037	0.0196	0.0258
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0155	0.1408	0.1408
Entamoeba histolytica	hypothetical protein	0.0113	0.0981	1
Schistosoma mansoni	Smad4	0.0036	0.018	0.0237
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0119	0.1037	0.1037
Schistosoma mansoni	smad	0.0036	0.018	0.0237
Mycobacterium ulcerans	beta-lactamase	0.0155	0.1408	0.251
Brugia malayi	MH1 domain containing protein	0.0036	0.018	0.0322
Brugia malayi	glutathione reductase	0.0052	0.035	0.0624
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0053	0.0356	0.0635
Brugia malayi	beta-lactamase family protein	0.0155	0.1408	0.251
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0196	0.035
Loa Loa (eye worm)	MH2 domain-containing protein	0.0522	0.519	0.9246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.0245	0.0437
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0053	0.0356	0.2529
Echinococcus multilocularis	smad	0.0036	0.018	0.0237
Trypanosoma cruzi	trypanothione reductase, putative	0.0052	0.035	0.2488
Loa Loa (eye worm)	glutathione reductase	0.0052	0.035	0.0596
Brugia malayi	MH1 domain containing protein	0.002	0.0017	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0166	0.0296
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1408	0.2487
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0053	0.0356	0.0467
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0438	0.4327	0.7704
Trypanosoma cruzi	target of rapamycin kinase 3	0.0042	0.0246	0.1745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0106	0.019
Loa Loa (eye worm)	thioredoxin reductase	0.0052	0.035	0.0596
Entamoeba histolytica	hypothetical protein	0.0113	0.0981	1
Mycobacterium tuberculosis	Conserved protein	0.0155	0.1408	0.1408
Schistosoma mansoni	hypothetical protein	0.0143	0.1286	0.1688
Mycobacterium tuberculosis	Probable hydrolase	0.0155	0.1408	0.1408
Schistosoma mansoni	smad1 5 8 and	0.0036	0.018	0.0237
Toxoplasma gondii	ABC1 family protein	0.0155	0.1408	0.3255
Entamoeba histolytica	hypothetical protein	0.0113	0.0981	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0217	0.0387
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0053	0.0356	0.2529
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0155	0.1408	0.1408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0107	0.019
Brugia malayi	MH1 domain containing protein	0.0036	0.018	0.0322
Toxoplasma gondii	hypothetical protein	0.0438	0.4327	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0356	0.0635
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0053	0.0356	0.2529
Brugia malayi	glutaminase DH11.1	0.0563	0.5612	1
Mycobacterium tuberculosis	Probable reductase	0.0119	0.1037	0.1037
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0356	0.0635
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0373	0.0665
Echinococcus granulosus	Smad4	0.0036	0.018	0.0237
Echinococcus granulosus	smad	0.0036	0.018	0.0237
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0039	0.0217	0.0502
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0132	0.1174	0.3677
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1408	0.2487
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0119	0.1037	0.1037
Giardia lamblia	GTOR	0.0053	0.0356	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0217	0.0387
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0018	0	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0143	0.1286	0.1688
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0217	0.0387
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0042	0.0246	0.1745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0106	0.019
Loa Loa (eye worm)	MH2 domain-containing protein	0.0036	0.018	0.0293
Mycobacterium leprae	conserved hypothetical protein	0.0155	0.1408	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0373	0.0637
Loa Loa (eye worm)	phosphatidylinositol 3	0.0053	0.0356	0.0607
Trichomonas vaginalis	D-aminoacylase, putative	0.0155	0.1408	0.251
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0135	0.024
Trypanosoma brucei	hypothetical protein, conserved	0.0155	0.1408	1
Plasmodium vivax	thioredoxin reductase, putative	0.0052	0.035	0.2488
Loa Loa (eye worm)	hypothetical protein	0.0438	0.4327	0.7704
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0217	0.0387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0135	0.024
Mycobacterium tuberculosis	Probable oxidoreductase	0.0132	0.1174	0.1174
Leishmania major	hypothetical protein, conserved	0.0155	0.1408	1
Brugia malayi	MH2 domain containing protein	0.0036	0.018	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1408	0.2487
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0053	0.0356	0.2529
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0052	0.035	0.046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.0245	0.0437
Mycobacterium tuberculosis	Probable dehydrogenase	0.0119	0.1037	0.1037
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0143	0.1286	0.1688
Trypanosoma brucei	trypanothione reductase	0.0052	0.035	0.2488
Brugia malayi	MH2 domain containing protein	0.0036	0.018	0.0322
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0053	0.0356	0.2529
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0132	0.1174	0.1174
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0018	0	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0155	0.1408	0.1848
Leishmania major	trypanothione reductase	0.0052	0.035	0.2488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0107	0.019
Trichomonas vaginalis	penicillin-binding protein, putative	0.0155	0.1408	0.251
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0113	0.0981	0.1287
Plasmodium falciparum	thioredoxin reductase	0.0052	0.035	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0155	0.1408	0.251
Schistosoma mansoni	thyroid hormone receptor	0.0154	0.1404	0.1843
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0196	0.0321
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0155	0.1408	0.1848
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1408	0.2487
Trichomonas vaginalis	esterase, putative	0.0155	0.1408	0.251
Mycobacterium ulcerans	hypothetical protein	0.0155	0.1408	0.251
Brugia malayi	Smad1	0.0036	0.018	0.0322
Echinococcus granulosus	microtubule associated protein 2	0.0758	0.762	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0155	0.1408	0.1408
Trichomonas vaginalis	D-aminoacylase, putative	0.0155	0.1408	0.251
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0154	0.1404	0.1843
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0155	0.1408	0.1408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0138	0.0246
Onchocerca volvulus		0.0164	0.1509	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0036	0.018	0.0237
Mycobacterium ulcerans	esterase/lipase LipP	0.0155	0.1408	0.251
Brugia malayi	beta-lactamase	0.0155	0.1408	0.251
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0155	0.1408	0.251
Mycobacterium ulcerans	lipase LipD	0.0155	0.1408	0.251
Plasmodium falciparum	glutathione reductase	0.0052	0.035	1
Schistosoma mansoni	thyroid hormone receptor	0.0154	0.1404	0.1843
Schistosoma mansoni	smad1 5 8 and	0.0036	0.018	0.0237
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0217	0.0387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0107	0.019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0217	0.0387
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0042	0.0246	0.1745
Schistosoma mansoni	glutaminase	0.0563	0.5612	0.7365
Brugia malayi	Thioredoxin reductase	0.0052	0.035	0.0624
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0138	0.0246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0277	0.0493
Brugia malayi	MH1 domain containing protein	0.002	0.0017	0.003
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0373	0.0637
Mycobacterium tuberculosis	Conserved protein	0.0155	0.1408	0.1408
Echinococcus granulosus	mothers against decapentaplegic 5	0.0036	0.018	0.0237
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0036	0.018	0.0237
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0155	0.1408	0.2487
Echinococcus multilocularis	Smad4	0.0036	0.018	0.0237
Brugia malayi	hypothetical protein	0.0164	0.1509	0.2688
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0217	0.0387
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0155	0.1408	0.1848
Loa Loa (eye worm)	transcription factor SMAD2	0.0522	0.519	0.9246
Mycobacterium tuberculosis	Conserved protein	0.0155	0.1408	0.1408
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0119	0.1037	0.1037
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.0245	0.0437
Loa Loa (eye worm)	MH1 domain-containing protein	0.0036	0.018	0.0293
Schistosoma mansoni	transcription factor LCR-F1	0.0113	0.0981	0.1287
Loa Loa (eye worm)	hypothetical protein	0.0164	0.1509	0.2667
Schistosoma mansoni	microtubule-associated protein tau	0.0758	0.762	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0155	0.1408	0.251
Plasmodium vivax	hypothetical protein, conserved	0.0155	0.1408	1
Brugia malayi	hypothetical protein	0.0113	0.0981	0.1748
Brugia malayi	beta-lactamase family protein	0.0155	0.1408	0.251
Loa Loa (eye worm)	Smad1	0.0036	0.018	0.0293
Trypanosoma cruzi	hypothetical protein, conserved	0.0155	0.1408	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.0138	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1408	0.2487
Entamoeba histolytica	hypothetical protein	0.0113	0.0981	1
Treponema pallidum	NADH oxidase	0.0018	0	0.5
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0053	0.0356	0.2529
Mycobacterium tuberculosis	Probable esterase LipL	0.0155	0.1408	0.1408
Mycobacterium ulcerans	glutaminase	0.0563	0.5612	1
Mycobacterium leprae	Probable lipase LipE	0.0155	0.1408	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0155	0.1408	0.1408
Schistosoma mansoni	hypothetical protein	0.0113	0.0981	0.1287
Loa Loa (eye worm)	hypothetical protein	0.0438	0.4327	0.7704
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0036	0.018	0.0237
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.0245	0.0437
Echinococcus granulosus	thioredoxin glutathione reductase	0.0052	0.035	0.046
Loa Loa (eye worm)	glutaminase	0.0563	0.5612	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0053	0.0356	0.0467
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0052	0.035	0.035
Schistosoma mansoni	smad1 5 8 and	0.0036	0.018	0.0237
Trichomonas vaginalis	glutaminase, putative	0.0563	0.5612	1
Echinococcus multilocularis	microtubule associated protein 2	0.0758	0.762	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0178	0.0317
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0155	0.1408	0.1848
Loa Loa (eye worm)	glutaminase 2	0.0563	0.5612	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 51.9	Lessening of memory impairment measured in mice; time of latency in seconds at an intravenous dose of 10 mg/kg.	ChEMBL.	1977911

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: 273024

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 173258