TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 514.099 | Formula: C29H40ClN3O3
H donors: 1 H acceptors: 2 LogP: 5.84 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)C1=NOC(C1)CC1(CCN(CC1)C(=O)C1CCCC1)C(=O)NCC1CCCCC1
InChi: 1S/C29H40ClN3O3/c30-24-12-10-22(11-13-24)26-18-25(36-32-26)19-29(28(35)31-20-21-6-2-1-3-7-21)14-16-33(17-15-29)27(34)23-8-4-5-9-23/h10-13,21,23,25H,1-9,14-20H2,(H,31,35)
InChiKey: LIRJBSDJVJRJFC-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
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0455	0.0697
Schistosoma mansoni	6-phosphofructokinase	0.0105	0.3874	0.5938
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.1045	0.1602
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0105	0.3874	0.5938
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1269	0.1945
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0051	0.1477	0.2263
Trypanosoma brucei	phosphoglycerate kinase	0.0165	0.6524	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1269	0.1945
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1456	0.1456
Giardia lamblia	Phosphoglycerate kinase	0.0165	0.6524	1
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0105	0.3874	0.5938
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0165	0.6524	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.1051	0.1611
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1269	0.1269
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.3874	0.5938
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0051	0.1477	0.2263
Brugia malayi	ImpB/MucB/SamB family protein	0.0051	0.1477	0.1477
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0739	0.0739
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1456	0.1456
Brugia malayi	6-phosphofructokinase	0.0105	0.3874	0.3874
Echinococcus multilocularis	dna polymerase eta	0.0076	0.2575	0.3946
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.2034	0.3118
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.3874	0.5938
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0058	0.1761	0.2699
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0041	0.0997	0.1528
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0836	0.1282
Leishmania major	DNA polymerase eta, putative	0.0041	0.0997	0.1528
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Echinococcus granulosus	dna polymerase eta	0.0076	0.2575	0.3946
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1456	0.1456
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0051	0.1477	0.2263
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0028	0.0455	0.0697
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.2034	0.3118
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.2034	0.3118
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.1051	0.1611
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1045	0.1045
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0028	0.0455	0.0697
Brugia malayi	polk-prov protein	0.0042	0.1045	0.1045
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1269	0.1945
Echinococcus granulosus	6 phosphofructokinase	0.0105	0.3874	0.5938
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1456	0.1456
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0165	0.6524	1
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0165	0.6524	1
Echinococcus multilocularis	6 phosphofructokinase	0.0105	0.3874	0.5938
Brugia malayi	6-phosphofructokinase	0.0105	0.3874	0.3874
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0165	0.6524	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0105	0.3874	0.3874
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1269	0.1945
Toxoplasma gondii	6-phosphofructokinase	0.0028	0.0455	0.0697
Trypanosoma brucei	DNA polymerase IV, putative	0.0071	0.2338	0.3584
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0058	0.1761	0.2699
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.006	0.1882	0.2885
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Loa Loa (eye worm)	hypothetical protein	0.0165	0.6524	0.6524
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.1045	0.1602
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0028	0.0455	0.0697
Trypanosoma brucei	DNA polymerase IV, putative	0.0077	0.2623	0.402
Loa Loa (eye worm)	phosphofructokinase	0.0105	0.3874	0.3874
Plasmodium falciparum	phosphoglycerate kinase	0.0165	0.6524	1
Mycobacterium ulcerans	phosphoglycerate kinase	0.0165	0.6524	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0455	0.0697
Echinococcus multilocularis	dna polymerase kappa	0.0077	0.2623	0.402
Mycobacterium ulcerans	DNA polymerase IV	0.0077	0.2623	0.402
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.2034	0.3118
Chlamydia trachomatis	phosphoglycerate kinase	0.0165	0.6524	1
Leishmania major	DNA polymerase eta, putative	0.0076	0.2575	0.3946
Trypanosoma brucei	unspecified product	0.0035	0.0767	0.1175
Brugia malayi	Phosphoglycerate kinase	0.0165	0.6524	0.6524
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0165	0.6524	1
Toxoplasma gondii	phosphofructokinase PFKII	0.0028	0.0455	0.0697
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0105	0.3874	0.5938
Treponema pallidum	phosphoglycerate kinase	0.0165	0.6524	1
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0022	0.0184	0.0282
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0051	0.1477	0.1477
Schistosoma mansoni	DNA polymerase eta	0.0076	0.2575	0.3946
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0028	0.0455	0.0697
Brugia malayi	phosphofructokinase	0.0105	0.3874	0.3874
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.006	0.1882	0.2885
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0051	0.1477	0.2263
Trypanosoma brucei	phosphoglycerate kinase	0.006	0.1882	0.2885
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0051	0.1477	0.2263
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.2034	0.3118
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Giardia lamblia	DINP protein human, muc B family	0.0058	0.1761	0.2699
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1269	0.1945
Trypanosoma cruzi	DNA polymerase eta, putative	0.0076	0.2575	0.3946
Leishmania major	DNA polymerase kappa, putative	0.0058	0.1761	0.2699
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0739	0.0739
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0455	0.0697
Trypanosoma brucei	DNA polymerase kappa, putative	0.0058	0.1761	0.2699
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.2034	0.3118
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0455	0.0697
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Mycobacterium ulcerans	DNA polymerase IV	0.0077	0.2623	0.402
Trypanosoma brucei	DNA polymerase eta, putative	0.0076	0.2575	0.3946
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.1051	0.1611
Loa Loa (eye worm)	6-phosphofructokinase	0.0105	0.3874	0.3874
Trypanosoma brucei	unspecified product	0.0035	0.0767	0.1175
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.3874	0.5938
Trypanosoma brucei	phosphoglycerate kinase, putative	0.006	0.1882	0.2885
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.2034	0.3118
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0165	0.6524	1
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0105	0.3874	0.5938
Plasmodium vivax	phosphoglycerate kinase, putative	0.0165	0.6524	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0077	0.2623	0.402
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.3874	0.5938
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.006	0.1882	0.2885
Brugia malayi	ImpB/MucB/SamB family protein	0.0076	0.2575	0.2575
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.2034	0.3118
Entamoeba histolytica	phosphofructokinase, putative	0.0105	0.3874	0.5938
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.006	0.1882	0.2885
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0028	0.0455	0.0697
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1269	0.1945
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0455	0.0697
Plasmodium vivax	6-phosphofructokinase, putative	0.0028	0.0455	0.0697
Schistosoma mansoni	6-phosphofructokinase	0.0105	0.3874	0.5938
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.006	0.1882	0.2885
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0165	0.6524	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0077	0.2623	0.402
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0028	0.0455	0.0697
Trichomonas vaginalis	DNA polymerase eta, putative	0.0077	0.2623	0.402
Leishmania major	ATP-dependent phosphofructokinase	0.0105	0.3874	0.5938
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1269	0.1269
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0165	0.6524	1
Echinococcus granulosus	phosphoglycerate kinase 1	0.0165	0.6524	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Mycobacterium ulcerans	6-phosphofructokinase	0.0105	0.3874	0.5938
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2575	0.2575
Wolbachia endosymbiont of Brugia malayi	phosphoglycerate kinase	0.0165	0.6524	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0051	0.1477	0.2263
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0165	0.6524	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.2034	0.2034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1269	0.1945
Plasmodium vivax	6-phosphofructokinase, putative	0.0028	0.0455	0.0697
Trypanosoma brucei	phosphoglycerate kinase	0.0165	0.6524	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0041	0.0997	0.1528
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0165	0.6524	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.2034	0.2034
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.3874	0.5938
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0028	0.0455	0.0697
Echinococcus granulosus	dna polymerase kappa	0.0077	0.2623	0.402
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0165	0.6524	1
Schistosoma mansoni	phosphoglycerate kinase	0.0165	0.6524	1
Schistosoma mansoni	phosphoglycerate kinase	0.0165	0.6524	1
Trypanosoma brucei	unspecified product	0.0071	0.2338	0.3584
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.006	0.1882	0.2885
Schistosoma mansoni	hypothetical protein	0.0035	0.0739	0.1132
Trichomonas vaginalis	phosphofructokinase, putative	0.0105	0.3874	0.5938
Trypanosoma brucei	DNA polymerase kappa, putative	0.0077	0.2623	0.402
Trichomonas vaginalis	phosphofructokinase, putative	0.0028	0.0455	0.0697
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0836	0.1282
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0165	0.6524	1
Brugia malayi	Phosphoglycerate kinase	0.006	0.1882	0.1882

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.0418 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	1.0418 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1394893

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 1289343