TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.202 | Formula: C15H15Cl3N2PdS2
H donors: 1 H acceptors: 0 LogP: 5.75 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CC(C(=S)NCc1ccccc1Cl)/N=C\c1cccs1.[Cl-].[Cl-].[Pd+2]
InChi: 1S/C15H15ClN2S2.2ClH.Pd/c1-11(17-10-13-6-4-8-20-13)15(19)18-9-12-5-2-3-7-14(12)16;;;/h2-8,10-11H,9H2,1H3,(H,18,19);2*1H;/q;;;+2/p-2/b17-10-;;;
InChiKey: RPYOPVWBTDBCNO-PRHGPHEZSA-L

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
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0134	1
Echinococcus multilocularis	expressed conserved protein	0.009	0.1064	0.1064
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0134	0.6421
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.059	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.1175
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.1175
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0208	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1138	0.1138
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0208	0.0693
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0208	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0387	0.3401
Loa Loa (eye worm)	hypothetical protein	0.005	0.0557	0.4896
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0242	0.3007	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0208	0.0693
Giardia lamblia	Rrm3p helicase	0.0242	0.3007	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0361	0.12
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0208	0.0693
Schistosoma mansoni	hypothetical protein	0.004	0.042	0.084
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0134	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0271	0.0541
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0242	0.3007	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0439	0.0878
Echinococcus multilocularis	dnaJ subfamily B	0.0398	0.5001	0.5001
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0208	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0208	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0361	0.12
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0208	1
Onchocerca volvulus		0.0028	0.0271	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0361	0.0722
Entamoeba histolytica	hypothetical protein	0.0035	0.0361	0.12
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0037	0.0387	0.3401
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.1664	0.3326
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0439	0.146
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0208	0.183
Echinococcus multilocularis	protein patched	0.0041	0.0439	0.0439
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1157	0.2313
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.1175
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0024	0.0048
Echinococcus multilocularis	cpg binding protein	0.003	0.0291	0.0291
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0671	0.1342
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0242	0.3007	1
Brugia malayi	hypothetical protein	0.0035	0.0361	0.3171
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0122	0.5844
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0002	0.0004
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0208	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0024	0.0024
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0002	0.0004
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0134	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.1175
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1138	0.3785
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0134	0.6421
Entamoeba histolytica	hypothetical protein, conserved	0.0242	0.3007	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0361	0.12
Schistosoma mansoni	cpg binding protein	0.003	0.0291	0.0582
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0242	0.3007	0.6012
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0208	0.183
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0208	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0208	0.183
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0242	0.3007	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0208	0.0693
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0513	0.0513
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0361	0.0722
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0242	0.3007	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0122	0.5844
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1138	0.2276
Schistosoma mansoni	hypothetical protein	0.0242	0.3007	0.6012
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0439	0.0878
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0242	0.3007	1
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.3007	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0361	0.0722
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0122	0.5844
Schistosoma mansoni	hypothetical protein	0.004	0.042	0.084
Schistosoma mansoni	patched 1	0.0041	0.0439	0.0878
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0439	0.3857
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1138	1
Schistosoma mansoni	hypothetical protein	0.004	0.042	0.084
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0208	0.183
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0439	0.3857
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0208	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0208	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0242	0.3007	0.3007
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0242	0.3007	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0361	0.0361
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0024	0.021
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1138	1
Echinococcus granulosus	dnaJ subfamily B	0.0398	0.5001	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0208	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0002	0.0004
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0242	0.3007	1
Onchocerca volvulus		0.0023	0.0208	0.7697
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0037	0.0387	0.3401
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0208	0.0693
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0023	0.0198
Echinococcus granulosus	cpg binding protein	0.003	0.0291	0.0582
Echinococcus granulosus	expressed conserved protein	0.009	0.1064	0.2127
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.1664	0.1664
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0271	0.2378
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0122	0.5844
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0439	0.0439
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0208	0.183
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0134	0.1175
Schistosoma mansoni	cpg binding protein	0.003	0.0291	0.0582
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0208	1
Schistosoma mansoni	hypothetical protein	0.0398	0.5001	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0208	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0208	0.183
Schistosoma mansoni	hypothetical protein	0.004	0.042	0.084
Brugia malayi	CHE-14 protein	0.0041	0.0439	0.3857
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0271	0.2378
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0208	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.06 uM	In vitro antiamoebic activity against HM-1:1MMS strain of Entamoeba histolytica	ChEMBL.	12639559

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: 367171

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 376391