TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.503 | Formula: C31H31Cl2N3O
H donors: 1 H acceptors: 2 LogP: 7.05 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Clc1cc(ccc1Cl)[C@H](CNC(=O)c1cccc2c1cccc2)CCN1CCC(CC1)c1ccccn1
InChi: 1S/C31H31Cl2N3O/c32-28-12-11-24(20-29(28)33)25(15-19-36-17-13-23(14-18-36)30-10-3-4-16-34-30)21-35-31(37)27-9-5-7-22-6-1-2-8-26(22)27/h1-12,16,20,23,25H,13-15,17-19,21H2,(H,35,37)/t25-/m1/s1
InChiKey: HRDTXXKKJNITNM-RUZDIDTESA-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	PIKK family atypical protein kinase	0.0051	0.0636	0.0376
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0463	0.0441
Mycobacterium tuberculosis	Conserved hypothetical protein	0.03	0.9089	1
Schistosoma mansoni	hypothetical protein	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0483	0.0202
Mycobacterium leprae	Beta-lactamase-like protein	0.03	0.9089	1
Mycobacterium ulcerans	beta lactamase-like protein	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1238	0.1062
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.2192	0.2332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1238	0.1062
Mycobacterium ulcerans	hydrolase	0.03	0.9089	1
Entamoeba histolytica	type A flavoprotein, putative	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0483	0.0202
Trichomonas vaginalis	beta lactamase domain, putative	0.03	0.9089	1
Entamoeba histolytica	hypothetical protein, conserved	0.03	0.9089	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0463	0.0441
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.1085	0.0888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.1085	0.0888
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.03	0.9089	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0087	0.1843	0.1943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.1085	0.0888
Mycobacterium tuberculosis	Conserved protein	0.03	0.9089	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0087	0.1843	0.0767
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.03	0.9089	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.0463	0.0409
Mycobacterium ulcerans	hypothetical protein	0.03	0.9089	1
Brugia malayi	metallo-beta-lactamase superfamily protein	0.03	0.9089	1
Schistosoma mansoni	hypothetical protein	0.004	0.0254	0.0177
Loa Loa (eye worm)	hypothetical protein	0.03	0.9089	1
Entamoeba histolytica	metallo-beta-lactamase family protein	0.03	0.9089	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0046	0.0463	0.0441
Treponema pallidum	ribonuclease Z	0.03	0.9089	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0046	0.0463	0.0441
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.1085	0.0888
Leishmania major	cleavage and polyadenylation specificity factor, putative	0.03	0.9089	1
Mycobacterium ulcerans	Zn-dependent glyoxylase	0.03	0.9089	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0087	0.1843	0.1765
Schistosoma mansoni	hypothetical protein	0.004	0.0254	0.0177
Wolbachia endosymbiont of Brugia malayi	metallo-beta-lactamase superfamily hydrolase	0.03	0.9089	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0087	0.1843	0.1943
Brugia malayi	metallo-beta-lactamase superfamily protein	0.03	0.9089	1
Entamoeba histolytica	metallo-beta-lactamase superfamily protein	0.03	0.9089	1
Entamoeba histolytica	alkyl sulfatase, putative	0.03	0.9089	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0046	0.0463	0.0441
Schistosoma mansoni	zinc phosphodiesterase	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1238	0.1062
Trichomonas vaginalis	beta lactamase domain, putative	0.03	0.9089	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0046	0.0463	0.0441
Brugia malayi	ethe1-prov protein	0.03	0.9089	1
Echinococcus granulosus	expressed conserved protein	0.0091	0.1992	0.1915
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0069	0.124	0.0902
Giardia lamblia	Metallo-beta-lactamase superfamily protein	0.03	0.9089	1
Mycobacterium ulcerans	hypothetical protein	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0481	0.0199
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0069	0.124	0.1254
Trichomonas vaginalis	A-type flavoprotein	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.1085	0.0888
Schistosoma mansoni	patched 1	0.0042	0.0305	0.0234
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0463	0.0409
Echinococcus multilocularis	ETHE1 protein	0.03	0.9089	0.908
Onchocerca volvulus		0.03	0.9089	1
Leishmania major	hydroxyacylglutathione hydrolase, putative,glyoxalase II, putative	0.03	0.9089	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0041	0.0285	0.019
Trichomonas vaginalis	beta lactamase domain, putative	0.03	0.9089	1
Onchocerca volvulus		0.03	0.9089	1
Trypanosoma brucei	cleavage and polyadenylation specificity factor subunit, putative	0.03	0.9089	1
Trypanosoma brucei	glyoxalase II	0.03	0.9089	1
Echinococcus multilocularis	expressed conserved protein	0.0091	0.1992	0.1915
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.03	0.9089	1
Entamoeba histolytica	metallo-beta-lactamase family protein	0.03	0.9089	1
Mycobacterium tuberculosis	Conserved protein	0.03	0.9089	1
Trichomonas vaginalis	conserved hypothetical protein	0.03	0.9089	1
Schistosoma mansoni	hypothetical protein	0.03	0.9089	1
Mycobacterium leprae	POSSIBLE HYDROLASE	0.03	0.9089	1
Loa Loa (eye worm)	hypothetical protein	0.03	0.9089	1
Mycobacterium leprae	conserved hypothetical protein	0.03	0.9089	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0046	0.0463	0.0409
Mycobacterium ulcerans	glyoxalase II, GloB	0.03	0.9089	1
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0305	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0305	0.0267
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.03	0.9089	1
Echinococcus multilocularis	zinc phosphodiesterase	0.03	0.9089	0.908
Mycobacterium ulcerans	hydrolase	0.03	0.9089	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0087	0.1843	0.1765
Schistosoma mansoni	hypothetical protein	0.004	0.0254	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0463	0.0441
Onchocerca volvulus	Putative hydrolase PNKD	0.03	0.9089	1
Trypanosoma cruzi	glyoxalase II	0.03	0.9089	1
Mycobacterium leprae	conserved hypothetical protein	0.03	0.9089	1
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0506	0.0415
Schistosoma mansoni	zinc phosphodiesterase	0.03	0.9089	1
Trypanosoma cruzi	metallo-beta-lactamase superfamily, putative	0.03	0.9089	1
Entamoeba histolytica	type A flavoprotein, putative	0.03	0.9089	1
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0514	0.0466
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.1085	0.0888
Plasmodium falciparum	cytosolic glyoxalase II	0.03	0.9089	1
Toxoplasma gondii	hydroxyacylglutathione hydrolase	0.03	0.9089	1
Trypanosoma brucei	metallo-beta-lactamase-like protein, putative	0.03	0.9089	1
Leishmania major	metallo-beta-lactamase family-like protein	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0483	0.0202
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0087	0.1843	0.1943
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.3611	0.3549
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0481	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0625	0.0621
Mycobacterium ulcerans	hydrolase	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0483	0.0202
Entamoeba histolytica	alkyl sulfatase, putative	0.03	0.9089	1
Trichomonas vaginalis	conserved hypothetical protein	0.03	0.9089	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0087	0.1843	0.0767
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0046	0.0463	0.0509
Schistosoma mansoni	hypothetical protein	0.03	0.9089	1
Trypanosoma cruzi	metallo-beta-lactamase-like protein, putative	0.03	0.9089	1
Mycobacterium tuberculosis	Beta lactamase like protein	0.03	0.9089	1
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.03	0.9089	1
Schistosoma mansoni	hypothetical protein	0.0167	0.4576	0.4982
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0653	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0514	0.0498
Trypanosoma cruzi	glyoxalase II	0.03	0.9089	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0046	0.0463	0.0509
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.1843	0.175
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0087	0.1843	0.16
Trichomonas vaginalis	beta lactamase domain, putative	0.03	0.9089	1
Mycobacterium tuberculosis	Possible hydrolase	0.03	0.9089	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0087	0.1843	0.1926
Entamoeba histolytica	metallo-beta-lactamase family protein	0.03	0.9089	1
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.03	0.9089	0.908
Echinococcus multilocularis	protein patched	0.0042	0.0305	0.0213
Brugia malayi	Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site.	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0636	0.0376
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0087	0.1843	0.1926
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.0481	0.0199
Trichomonas vaginalis	apoptosis inducing factor, putative	0.03	0.9089	1
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0463	0.0409
Plasmodium vivax	hydroxyacyl glutathione hydrolase, putative	0.03	0.9089	1
Trichomonas vaginalis	beta lactamase domain, putative	0.03	0.9089	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0064	0.0071
Loa Loa (eye worm)	metallo-beta-lactamase superfamily protein	0.03	0.9089	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0463	0.0441
Toxoplasma gondii	metallo-beta-lactamase domain-containing protein	0.03	0.9089	1
Echinococcus granulosus	hydroxyacylglutathione hydrolase	0.03	0.9089	0.908
Trichomonas vaginalis	conserved hypothetical protein	0.03	0.9089	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.2192	0.2118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0653	0.0396
Trichomonas vaginalis	conserved hypothetical protein	0.03	0.9089	1
Schistosoma mansoni	hypothetical protein	0.004	0.0254	0.0177
Mycobacterium ulcerans	hypothetical protein	0.0046	0.0463	0.0441
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.0463	0.0441
Schistosoma mansoni	hypothetical protein	0.0167	0.4576	0.4982
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.03	0.9089	0.908
Mycobacterium ulcerans	hypothetical protein	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0065	0.1085	0.0888
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase cytoplasmic	0.03	0.9089	1
Echinococcus multilocularis	hydroxyacylglutathione hydrolase	0.03	0.9089	0.908
Echinococcus granulosus	geminin	0.0167	0.4576	0.4524
Echinococcus granulosus	zinc phosphodiesterase	0.03	0.9089	0.908
Echinococcus granulosus	metallo beta lactamase domain containing protein	0.03	0.9089	0.908
Mycobacterium tuberculosis	Conserved protein	0.03	0.9089	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.03	0.9089	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0305	0.0213
Leishmania major	hypothetical protein, conserved	0.03	0.9089	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1238	0.1062
Trichomonas vaginalis	conserved hypothetical protein	0.03	0.9089	1
Brugia malayi	hypothetical protein	0.03	0.9089	1
Plasmodium vivax	unspecified product	0.03	0.9089	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0305	0.0267
Mycobacterium ulcerans	hypothetical protein	0.03	0.9089	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.0463	0.0409
Trichomonas vaginalis	beta lactamase domain, putative	0.03	0.9089	1
Leishmania major	metallo-beta-lactamase family protein-like protein	0.03	0.9089	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0305	0.0213
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.1843	0.175
Chlamydia trachomatis	ribonuclease Z	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1238	0.1062
Trichomonas vaginalis	conserved hypothetical protein	0.03	0.9089	1
Schistosoma mansoni	hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II)	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.1843	0.175
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.2192	0.2332
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0087	0.1843	0.1943
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0653	0.0396
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0087	0.1843	0.16
Loa Loa (eye worm)	hydroxyacylglutathione hydrolase	0.03	0.9089	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.3611	0.3549
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.2192	0.2118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.087	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2192	0.2358
Loa Loa (eye worm)	phosphatidylinositol 3	0.0087	0.1843	0.1971
Loa Loa (eye worm)	hypothetical protein	0.03	0.9089	1
Echinococcus multilocularis	geminin	0.0167	0.4576	0.4524
Trypanosoma brucei	hydroxyacylglutathione hydrolase, putative	0.03	0.9089	1
Mycobacterium tuberculosis	Possible hydrolase	0.03	0.9089	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0463	0.0441
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.2243	0.2389
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.03	0.9089	1
Onchocerca volvulus	Hydroxyacylglutathione hydrolase, mitochondrial homolog	0.03	0.9089	1
Brugia malayi	CHE-14 protein	0.0042	0.0305	0.0234
Giardia lamblia	Hydroxyacylglutathione hydrolase	0.03	0.9089	1
Trypanosoma cruzi	glyoxalase II	0.03	0.9089	1
Echinococcus multilocularis	metallo beta lactamase domain containing protein	0.03	0.9089	0.908
Onchocerca volvulus		0.0048	0.0514	0.0059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1411	0.1258
Echinococcus multilocularis	tumor protein p63	0.0327	1	1
Loa Loa (eye worm)	hypothetical protein	0.03	0.9089	1
Echinococcus granulosus	ETHE1 protein	0.03	0.9089	0.908
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.0463	0.0409
Trypanosoma cruzi	hydroxyacylglutathione hydrolase, putative	0.03	0.9089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.0806	0.057

Activities

Activity type	Activity value	Assay description	Source	Reference
pKB (binding)	0	Binding constant of the compound towards Tachykinin receptor 2 using BANK as agonist on rabbit pulmonary artery tissues; NA is not active	ChEMBL.	11591520
pKB (binding)	= 6.98	Binding constant towards tachykinin receptor 1 using ASMSP as agonist on rabbit pulmonary artery tissues.	ChEMBL.	11591520

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: 253019

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 154468