TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 589.51 | Formula: C29H34Cl2N4O5
H donors: 3 H acceptors: 6 LogP: 4.72 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccn1)CCC(C(=O)N1CCC2(CC1)CCCC2)NC(=O)c1cc(Cl)cc(c1)Cl
InChi: 1S/C29H34Cl2N4O5/c30-20-15-19(16-21(31)17-20)26(37)34-23(27(38)35-13-10-29(11-14-35)8-2-3-9-29)6-7-25(36)33-24(28(39)40)18-22-5-1-4-12-32-22/h1,4-5,12,15-17,23-24H,2-3,6-11,13-14,18H2,(H,33,36)(H,34,37)(H,39,40)/t23?,24-/m1/s1
InChiKey: USCKOPXQXYLWAY-XMMISQBUSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	cholecystokinin B receptor	Starlite/ChEMBL	References

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
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.1629	0.1866
Brugia malayi	EGF-like domain containing protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0985	0.1679
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0397	0.0733
Brugia malayi	Calcium binding EGF domain containing protein	0.0029	0.0306	0.0351
Echinococcus granulosus	slit 2 protein	0.0029	0.0306	0.0522
Giardia lamblia	High cysteine protein	0.0029	0.0306	0.0306
Schistosoma mansoni	notch	0.0029	0.0306	0.0565
Echinococcus granulosus	protein jagged 1	0.0029	0.0306	0.0522
Brugia malayi	GCC2 and GCC3 family protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus granulosus	neurogenic locus notch protein 4	0.0029	0.0306	0.0522
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1629	0.3007
Schistosoma mansoni	cell polarity protein	0.0029	0.0306	0.0565
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0313	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0985	0.1818
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0985	0.1129
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0767	1
Schistosoma mansoni	lamin	0.0032	0.0397	0.0733
Brugia malayi	Muscle positioning protein 4	0.0029	0.0306	0.0351
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0985	0.1679
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0043	0.0767	0.0878
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0767	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0029	0.0306	0.0351
Loa Loa (eye worm)	animal heme peroxidase	0.0179	0.5417	0.6207
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1629	0.3007
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0276	0.8727	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0179	0.5417	0.6207
Schistosoma mansoni	hypothetical protein	0.0029	0.0306	0.0565
Echinococcus multilocularis	protein jagged 2	0.0029	0.0306	0.0522
Brugia malayi	intermediate filament protein	0.0032	0.0397	0.0455
Schistosoma mansoni	alpha glucosidase	0.0043	0.0767	0.1415
Echinococcus granulosus	lamin dm0	0.0032	0.0397	0.0677
Brugia malayi	Animal haem peroxidase family protein	0.0179	0.5417	0.6207
Echinococcus granulosus	neurogenic locus notch protein	0.0029	0.0306	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1629	0.3007
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0192	0.5866	0.6722
Brugia malayi	TAR-binding protein	0.0068	0.1629	0.1866
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1629	0.3007
Trypanosoma brucei	glucosidase, putative	0.0043	0.0767	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0767	0.0767
Onchocerca volvulus	Peroxidasin homolog	0.0179	0.5417	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0153	0.4533	1
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0397	0.0455
Brugia malayi	EGF-like domain containing protein	0.0029	0.0306	0.0351
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0985	0.1679
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.1629	0.1866
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0767	0.0767
Onchocerca volvulus	Peroxidase homolog	0.0179	0.5417	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0377	0.0432
Brugia malayi	EGF-like domain containing protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	Notch2	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Echinococcus multilocularis	lamin	0.0032	0.0397	0.0677
Schistosoma mansoni	notch	0.0029	0.0306	0.0565
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.1629	0.3007
Onchocerca volvulus		0.0179	0.5417	1
Brugia malayi	EGF-like domain containing protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus multilocularis	neural cadherin	0.0029	0.0306	0.0522
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Brugia malayi	notch-like transmembrane receptor	0.0029	0.0306	0.0351
Echinococcus granulosus	notch	0.0029	0.0306	0.0522
Echinococcus granulosus	tar DNA binding protein	0.0068	0.1629	0.2777
Brugia malayi	Delta serrate ligand family protein	0.0029	0.0306	0.0351
Brugia malayi	Animal haem peroxidase family protein	0.0179	0.5417	0.6207
Echinococcus granulosus	neural cadherin	0.0029	0.0306	0.0522
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0397	0.0455
Echinococcus multilocularis	neurogenic locus notch protein	0.0029	0.0306	0.0522
Loa Loa (eye worm)	animal heme peroxidase	0.0179	0.5417	0.6207
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0767	0.0767
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0767	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus granulosus	lamin	0.0032	0.0397	0.0677
Schistosoma mansoni	alpha-glucosidase	0.0165	0.4953	0.9144
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Schistosoma mansoni	hypothetical protein	0.0029	0.0306	0.0565
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Brugia malayi	Blistered cuticle protein 3	0.0179	0.5417	0.6207
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0767	0.0767
Toxoplasma gondii	EGF family domain-containing protein	0.0029	0.0306	0.3994
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0043	0.0767	0.0767
Echinococcus multilocularis	slit 2 protein	0.0029	0.0306	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus granulosus	protein jagged 2	0.0029	0.0306	0.0522
Echinococcus granulosus	neurogenic locus notch protein	0.0029	0.0306	0.0522
Echinococcus granulosus	lysosomal alpha glucosidase	0.0192	0.5866	1
Onchocerca volvulus	Peroxidase homolog	0.0179	0.5417	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0043	0.0767	1
Echinococcus multilocularis	fibropellin Ia	0.0029	0.0306	0.0522
Treponema pallidum	fructose-bisphosphate aldolase	0.0313	1	1
Loa Loa (eye worm)	RNA binding protein	0.0068	0.1629	0.1866
Echinococcus granulosus	neutral alpha glucosidase AB	0.0043	0.0767	0.1307
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0029	0.0306	0.0565
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0029	0.0306	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Schistosoma mansoni	slit	0.0029	0.0306	0.0565
Onchocerca volvulus		0.0032	0.0397	0.0178
Schistosoma mansoni	notch	0.0029	0.0306	0.0565
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus multilocularis	neurogenic locus protein delta	0.0029	0.0306	0.0522
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0767	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0144	0.424	0.4859
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Onchocerca volvulus	Huntingtin homolog	0.0144	0.424	0.7698
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0153	0.4533	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0179	0.5417	0.6207
Echinococcus granulosus	delta-like protein 1	0.0029	0.0306	0.0522
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0985	0.1679
Loa Loa (eye worm)	notch protein	0.0029	0.0306	0.0351
Schistosoma mansoni	lamin	0.0032	0.0397	0.0733
Brugia malayi	Cadherin domain containing protein	0.0029	0.0306	0.0351
Onchocerca volvulus	Dual oxidase homolog	0.0179	0.5417	1
Schistosoma mansoni	notch	0.0029	0.0306	0.0565
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Brugia malayi	EGF-like domain containing protein	0.0029	0.0306	0.0351
Echinococcus granulosus	protein jagged 1	0.0029	0.0306	0.0522
Brugia malayi	Calcium binding EGF domain containing protein	0.0029	0.0306	0.0351
Schistosoma mansoni	alpha-glucosidase	0.0165	0.4953	0.9144
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0179	0.5417	0.6207
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Onchocerca volvulus		0.0111	0.3103	0.5472
Schistosoma mansoni	laminin gamma-3 chain	0.0029	0.0306	0.0565
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0192	0.5866	0.6722
Echinococcus multilocularis	peroxidasin	0.0179	0.5417	0.9234
Onchocerca volvulus	Peroxidasin homolog	0.0179	0.5417	1
Schistosoma mansoni	hypothetical protein	0.0029	0.0306	0.0565
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0767	0.0767
Echinococcus granulosus	fibropellin Ia	0.0029	0.0306	0.0522
Schistosoma mansoni	hypothetical protein	0.0029	0.0306	0.0565
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Onchocerca volvulus	Chorion peroxidase homolog	0.0179	0.5417	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0029	0.0306	0.0522
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.1629	0.2777
Onchocerca volvulus	Huntingtin homolog	0.0144	0.424	0.7698
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus multilocularis	neurogenic locus protein delta	0.0029	0.0306	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0397	0.0455
Echinococcus granulosus	neurogenic locus protein delta	0.0029	0.0306	0.0522
Onchocerca volvulus		0.0179	0.5417	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0767	0.0767
Schistosoma mansoni	peroxidasin	0.0179	0.5417	1
Echinococcus multilocularis	protein jagged 1	0.0029	0.0306	0.0522
Brugia malayi	Calcium binding EGF domain containing protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0043	0.0767	0.1307
Loa Loa (eye worm)	hypothetical protein	0.0144	0.424	0.4859
Brugia malayi	EGF-like domain containing protein	0.0029	0.0306	0.0351
Brugia malayi	Animal haem peroxidase family protein	0.0179	0.5417	0.6207
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Schistosoma mansoni	septate junction protein	0.0029	0.0306	0.0565
Echinococcus granulosus	protein jagged 2	0.0029	0.0306	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Brugia malayi	follicle stimulating hormone receptor	0.0276	0.8727	1
Schistosoma mansoni	notch	0.0029	0.0306	0.0565
Leishmania major	alpha glucosidase II subunit, putative	0.0043	0.0767	1
Schistosoma mansoni	notch	0.0029	0.0306	0.0565
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0192	0.5866	1
Brugia malayi	Peroxidasin	0.0179	0.5417	0.6207
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0985	0.1129
Brugia malayi	hypothetical protein	0.0179	0.5417	0.6207
Onchocerca volvulus		0.0179	0.5417	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0767	0.0767
Echinococcus multilocularis	lamin dm0	0.0032	0.0397	0.0677
Schistosoma mansoni	hypothetical protein	0.0029	0.0306	0.0565
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0397	0.0455
Echinococcus multilocularis	protein jagged 1	0.0029	0.0306	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Loa Loa (eye worm)	hypothetical protein	0.0179	0.5417	0.6207
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Schistosoma mansoni	hypothetical protein	0.0029	0.0306	0.0565
Echinococcus multilocularis	musashi	0.0032	0.0397	0.0677
Schistosoma mansoni	peroxidasin	0.0179	0.5417	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0313	1	1
Echinococcus granulosus	intermediate filament protein	0.0032	0.0397	0.0677
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0153	0.4533	1
Brugia malayi	Animal haem peroxidase family protein	0.0179	0.5417	0.6207
Onchocerca volvulus		0.0032	0.0397	0.0178
Brugia malayi	RNA binding protein	0.0068	0.1629	0.1866
Giardia lamblia	Fructose-bisphosphate aldolase	0.0313	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0029	0.0306	0.0522
Brugia malayi	hypothetical protein	0.0144	0.424	0.4859
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0192	0.5866	1
Echinococcus multilocularis	notch	0.0029	0.0306	0.0522
Brugia malayi	EGF-like domain containing protein	0.0029	0.0306	0.0351
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0043	0.0767	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0306	0.0351
Echinococcus granulosus	peroxidasin	0.0179	0.5417	0.9234
Loa Loa (eye worm)	animal heme peroxidase	0.0179	0.5417	0.6207
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0985	0.1818
Brugia malayi	Cadherin domain containing protein	0.0029	0.0306	0.0351
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0043	0.0767	0.0878
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.1629	0.1866
Schistosoma mansoni	hypothetical protein	0.0029	0.0306	0.0565
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0985	0.1818

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.000000155 M	Inhibition of binding of [3H]-N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex	ChEMBL.	8568800
IC50 (binding)	= 0.000000155 M	Inhibition of binding of [3H]-N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex	ChEMBL.	8568800
IC50 (functional)	= 0.000000307 M	In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells	ChEMBL.	8568800
IC50 (functional)	= 0.000000307 M	In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells	ChEMBL.	8568800

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: CHEMBL282732

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 43316