TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 599.124 | Formula: C28H33ClN7O4S-
H donors: 0 H acceptors: 6 LogP: 3.04 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)N1CCC(CC1)CN(S(=O)(=O)c1ccccn1)C1CN(Cc2cncn2C)c2c(C1)cc(cc2)C#N.[Cl-]
InChi: 1S/C28H33N7O4S.ClH/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2;/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3;1H/p-1
InChiKey: KXNCGDHZGSJYNF-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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0075	0.0086	0.0274
Echinococcus multilocularis	expressed conserved protein	0.0291	0.0937	0.0883
Echinococcus granulosus	Niemann Pick C1 protein	0.0442	0.1534	0.3773
Entamoeba histolytica	hypothetical protein	0.0076	0.009	0.0044
Brugia malayi	Niemann-Pick C1 protein precursor	0.031	0.1011	0.6098
Schistosoma mansoni	hypothetical protein	0.007	0.0069	0.0037
Entamoeba histolytica	hypothetical protein	0.0076	0.009	0.0044
Entamoeba histolytica	phosphofructokinase, putative	0.0116	0.025	0.1768
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0116	0.025	0.5
Brugia malayi	hypothetical protein	0.0076	0.009	0.051
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0473	0.1654	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0133	0.0316	0.0257
Mycobacterium ulcerans	hypothetical protein	0.0075	0.0086	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0012	0.0035
Schistosoma mansoni	6-phosphofructokinase	0.0116	0.025	0.0732
Schistosoma mansoni	hypothetical protein	0.0152	0.039	0.1273
Brugia malayi	AMP-binding enzyme family protein	0.0075	0.0086	0.0485
Trichomonas vaginalis	set domain proteins, putative	0.0538	0.1911	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.007	0.0069	0.001
Brugia malayi	AMP-binding enzyme family protein	0.0075	0.0086	0.0485
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.007	0.0069	0.001
Loa Loa (eye worm)	latrophilin receptor protein 2	0.007	0.0069	0.0383
Leishmania major	4-coumarate:coa ligase-like protein	0.0075	0.0086	0.3283
Brugia malayi	TAR-binding protein	0.0203	0.059	0.3542
Plasmodium vivax	acyl-CoA synthetase, putative	0.0056	0.0012	0.1076
Onchocerca volvulus		0.0156	0.0406	0.1871
Echinococcus multilocularis	6 phosphofructokinase	0.0116	0.025	0.0191
Brugia malayi	phosphofructokinase	0.0116	0.025	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0012	0.0035
Echinococcus granulosus	Niemann Pick C1 protein	0.031	0.1011	0.2444
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0075	0.0086	0.0274
Schistosoma mansoni	6-phosphofructokinase	0.0116	0.025	0.0732
Brugia malayi	Pre-SET motif family protein	0.0473	0.1654	1
Schistosoma mansoni	hypothetical protein	0.007	0.0069	0.0037
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.009	0.0031
Loa Loa (eye worm)	TAR-binding protein	0.0203	0.059	0.3542
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0345	0.115	0.4199
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.009	0.0103
Leishmania major	4-coumarate:coa ligase-like protein	0.0075	0.0086	0.3283
Schistosoma mansoni	hypothetical protein	0.0728	0.2656	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0406	0.2426
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0012	0.0035
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0222	0.0667	0.4009
Echinococcus granulosus	6 phosphofructokinase	0.0116	0.025	0.0508
Echinococcus granulosus	histone lysine methyltransferase setb	0.0068	0.006	0.0025
Onchocerca volvulus		0.0075	0.0086	0.0143
Brugia malayi	latrophilin 2 splice variant baaae	0.0152	0.039	0.2331
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0116	0.025	1
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.059	0.2042
Brugia malayi	6-phosphofructokinase	0.0116	0.025	0.1478
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.059	0.2042
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0056	0.0012	0.0044
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0075	0.0086	0.0274
Entamoeba histolytica	phosphofructokinase, putative	0.0116	0.025	0.1768
Schistosoma mansoni	hypothetical protein	0.0076	0.009	0.0117
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.009	0.0117
Echinococcus multilocularis	tar DNA binding protein	0.0203	0.059	0.0533
Schistosoma mansoni	hypothetical protein	0.0128	0.0297	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0068	0.006	0.0325
Schistosoma mansoni	hypothetical protein	0.007	0.0069	0.0037
Brugia malayi	6-phosphofructokinase	0.0116	0.025	0.1478
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0075	0.0086	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0012	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0012	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0152	0.039	0.2331
Loa Loa (eye worm)	6-phosphofructokinase	0.0116	0.025	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0433	0.2591
Mycobacterium ulcerans	acyl-CoA synthetase	0.0075	0.0086	0.0274
Echinococcus multilocularis	Niemann Pick C1 protein	0.0442	0.1534	0.1483
Plasmodium vivax	SET domain protein, putative	0.0068	0.006	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0075	0.0086	0.0274
Echinococcus multilocularis	Niemann Pick C1 protein	0.031	0.1011	0.0957
Schistosoma mansoni	hypothetical protein	0.0128	0.0297	0.0913
Loa Loa (eye worm)	phosphofructokinase	0.0116	0.025	0.1478
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.007	0.0069	0.0049
Loa Loa (eye worm)	hypothetical protein	0.007	0.0069	0.0383
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0075	0.0086	0.0274
Echinococcus granulosus	GPCR family 2	0.007	0.0069	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0222	0.0667	0.4009
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0086	0.0485
Leishmania major	4-coumarate:coa ligase-like protein	0.0075	0.0086	0.3283
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.031	0.1011	1
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0116	0.025	1
Brugia malayi	RNA binding protein	0.0203	0.059	0.3542
Entamoeba histolytica	hypothetical protein	0.0076	0.009	0.0044
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0116	0.025	0.0622
Echinococcus granulosus	Protein patched homolog 1	0.0133	0.0316	0.0676
Schistosoma mansoni	hypothetical protein	0.0128	0.0297	0.0913
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0345	0.115	0.6942
Echinococcus granulosus	tar DNA binding protein	0.0203	0.059	0.1373
Loa Loa (eye worm)	RNA binding protein	0.0203	0.059	0.3542
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0345	0.115	0.4199
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0133	0.0316	0.1877
Echinococcus multilocularis	tumor protein p63	0.1065	0.3983	0.3946
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.059	0.2042
Schistosoma mansoni	hypothetical protein	0.0128	0.0297	0.0913
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0345	0.115	0.6942
Plasmodium falciparum	acyl-CoA synthetase	0.0056	0.0012	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0345	0.115	0.1097
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.059	0.2042
Brugia malayi	Pre-SET motif family protein	0.0068	0.006	0.0325
Schistosoma mansoni	hypothetical protein	0.007	0.0069	0.0037
Echinococcus multilocularis	geminin	0.0728	0.2656	0.2612
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0056	0.0012	0.5
Echinococcus multilocularis	GPCR, family 2	0.007	0.0069	0.001
Schistosoma mansoni	patched 1	0.0133	0.0316	0.0985
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0316	0.1877
Trichomonas vaginalis	conserved hypothetical protein	0.0133	0.0316	0.0397
Echinococcus multilocularis	protein dispatched 1	0.0152	0.0389	0.0332
Schistosoma mansoni	cellular tumor antigen P53	0.0156	0.0406	0.1334
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0314	0.103	0.3737
Entamoeba histolytica	hypothetical protein	0.0076	0.009	0.0044
Brugia malayi	AMP-binding enzyme family protein	0.0075	0.0086	0.0485
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.007	0.0069	0.0049
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0116	0.025	0.0919
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0345	0.115	0.2797
Schistosoma mansoni	tar DNA-binding protein	0.0203	0.059	0.2042
Loa Loa (eye worm)	6-phosphofructokinase	0.0116	0.025	0.1478
Brugia malayi	Latrophilin receptor protein 2	0.007	0.0069	0.0383
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0068	0.006	1
Loa Loa (eye worm)	hypothetical protein	0.031	0.1011	0.6098
Onchocerca volvulus		0.0538	0.1911	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0345	0.115	0.4199
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0222	0.0667	0.4009
Brugia malayi	RNA recognition motif domain containing protein	0.0203	0.059	0.3542
Mycobacterium ulcerans	histidinol dehydrogenase	0.0743	0.2717	1
Mycobacterium ulcerans	6-phosphofructokinase	0.0116	0.025	0.0879
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0075	0.0086	0.0317
Brugia malayi	CHE-14 protein	0.0133	0.0316	0.1877
Echinococcus multilocularis	protein patched	0.0133	0.0316	0.0257
Echinococcus granulosus	expressed conserved protein	0.0291	0.0937	0.2256
Leishmania major	ATP-dependent phosphofructokinase	0.0116	0.025	1
Mycobacterium tuberculosis	Probable histidinol dehydrogenase HisD (HDH)	0.0743	0.2717	1
Entamoeba histolytica	phosphofructokinase, putative	0.0116	0.025	0.1768
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0222	0.0667	0.4009
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0345	0.115	0.1097
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0203	0.059	0.3542
Schistosoma mansoni	hypothetical protein	0.0728	0.2656	1
Echinococcus granulosus	tumor protein p63	0.1065	0.3983	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0133	0.0316	0.0676
Mycobacterium leprae	Probable histidinol dehydrogenase HisD (HDH)	0.0743	0.2717	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0086	0.0485
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.007	0.0069	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0086	0.0485
Mycobacterium ulcerans	acyl-CoA synthetase	0.0075	0.0086	0.0274
Echinococcus granulosus	geminin	0.0728	0.2656	0.6627
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0345	0.115	0.2797

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 11 nM	Antimalarial activity against Plasmodium falciparum 3D7	ChEMBL.	17722901
ED50 (functional)	= 13 nM	Antimalarial activity against Plasmodium falciparum K1	ChEMBL.	17722901
IC50 (binding)	= 0.29 nM	Inhibition of plasmodium falciparum protein farnesyltransferase by scintillation proximity assay	ChEMBL.	17722901
Inhibition (binding)	= 58 %	Inhibition of plasmodium falciparum protein farnesyltransferase at 5 nM by scintillation proximity assay	ChEMBL.	17722901
Inhibition (binding)	= 99 %	Inhibition of plasmodium falciparum protein farnesyltransferase at 0.5 nM by scintillation proximity assay	ChEMBL.	17722901
Inhibition (binding)	= 100 %	Inhibition of plasmodium falciparum protein farnesyltransferase at 50 nM by scintillation proximity assay	ChEMBL.	17722901

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: 492666

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 437760