TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 685.637 | Formula: C35H42Cl2N4O6
H donors: 3 H acceptors: 6 LogP: 5.53 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@H](C(=O)N1CCCc2c1cccc2)CCC(=O)O)CCC(C(=O)N1CCC2(CC1)CCCC2)NC(=O)c1cc(Cl)cc(c1)Cl
InChi: 1S/C35H42Cl2N4O6/c36-25-20-24(21-26(37)22-25)32(45)39-27(33(46)40-18-15-35(16-19-40)13-3-4-14-35)9-11-30(42)38-28(10-12-31(43)44)34(47)41-17-5-7-23-6-1-2-8-29(23)41/h1-2,6,8,20-22,27-28H,3-5,7,9-19H2,(H,38,42)(H,39,45)(H,43,44)/t27?,28-/m0/s1
InChiKey: KIKOMYCCRMDKJS-CPRJBALCSA-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
Trypanosoma brucei	beta tubulin	0.0015	0.2259	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0015	0.2259	0.2259
Echinococcus granulosus	tubulin alpha chain	0.0015	0.2259	0.2259
Toxoplasma gondii	alpha-tubulin I, putative	0.0015	0.2259	1
Leishmania major	gamma-tubulin	0.0015	0.2259	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0031	1	1
Schistosoma mansoni	tubulin subunit beta	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin gamma chain, putative	0.0015	0.2259	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0015	0.2259	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0015	0.2259	0.5
Echinococcus multilocularis	tubulin alpha	0.0015	0.2259	0.2259
Echinococcus multilocularis	tubulin alpha chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Brugia malayi	Tubulin gamma chain	0.0015	0.2259	0.2259
Trypanosoma brucei	epsilon tubulin	0.0015	0.2259	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0031	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Trypanosoma cruzi	tubulin gamma chain	0.0015	0.2259	0.5
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Giardia lamblia	Alpha-tubulin	0.0015	0.2259	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0015	0.2259	1
Echinococcus granulosus	alpha tubulin	0.0015	0.2259	0.2259
Echinococcus granulosus	peroxisome assembly protein 26	0.0015	0.2259	0.2259
Loa Loa (eye worm)	beta-tubulin	0.0015	0.2259	0.2259
Brugia malayi	alpha-tubulin	0.0015	0.2259	0.2259
Brugia malayi	Tubulin alpha chain	0.0015	0.2259	0.2259
Schistosoma mansoni	tubulin subunit beta	0.0015	0.2259	0.2259
Brugia malayi	Tubulin beta-1 chain	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin, putative	0.0015	0.2259	0.5
Trypanosoma brucei	epsilon tubulin	0.0015	0.2259	0.5
Brugia malayi	Peroxidasin	0.0031	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0031	1	1
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0015	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0015	0.2259	0.5
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0015	0.2259	0.5
Onchocerca volvulus		0.0031	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin alpha chain, putative	0.0015	0.2259	0.5
Trypanosoma cruzi	alpha tubulin, putative	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin alpha 3 chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	animal heme peroxidase	0.0031	1	1
Plasmodium falciparum	alpha tubulin 1	0.0015	0.2259	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0031	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin beta chain, putative	0.0015	0.2259	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0031	1	1
Plasmodium vivax	tubulin gamma chain, putative	0.0015	0.2259	0.5
Schistosoma mansoni	peroxidasin	0.0031	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0015	0.2259	0.2259
Echinococcus multilocularis	tubulin gamma 1 chain	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin beta chain, putative	0.0015	0.2259	0.5
Giardia lamblia	Beta tubulin	0.0015	0.2259	1
Giardia lamblia	Gamma tubulin	0.0015	0.2259	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0015	0.2259	0.2259
Echinococcus multilocularis	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Entamoeba histolytica	tubulin alpha-1 chain	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin alpha chain	0.0015	0.2259	0.2259
Plasmodium vivax	tubulin epsilon chain, putative	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin epsilon chain	0.0015	0.2259	0.2259
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Schistosoma mansoni	alpha tubulin	0.0015	0.2259	0.2259
Toxoplasma gondii	alpha tubulin TUBA1	0.0015	0.2259	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0015	0.2259	0.2259
Echinococcus multilocularis	peroxidasin	0.0031	1	1
Trypanosoma brucei	alpha tubulin	0.0015	0.2259	0.5
Trypanosoma brucei	alpha tubulin	0.0015	0.2259	0.5
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Giardia lamblia	Beta tubulin	0.0015	0.2259	1
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Echinococcus multilocularis	beta tubulin	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0015	0.2259	0.5
Loa Loa (eye worm)	tubulin beta-4 chain	0.0015	0.2259	0.2259
Schistosoma mansoni	tubulin subunit beta	0.0015	0.2259	0.2259
Loa Loa (eye worm)	tubulin alpha chain	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin alpha chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	BEN-1 protein	0.0015	0.2259	0.2259
Brugia malayi	beta-tubulin, identical	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin beta chain, putative	0.0015	0.2259	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Brugia malayi	tubulin alpha chain - mouse	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0015	0.2259	0.5
Trypanosoma brucei	epsilon tubulin	0.0015	0.2259	0.5
Echinococcus multilocularis	hypothetical protein	0.0015	0.2259	0.2259
Loa Loa (eye worm)	alpha-tubulin	0.0015	0.2259	0.2259
Echinococcus multilocularis	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Schistosoma mansoni	tubulin subunit epsilon	0.0015	0.2259	0.2259
Onchocerca volvulus	Peroxidasin homolog	0.0031	1	1
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Entamoeba histolytica	tubulin family protein	0.0015	0.2259	0.5
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0015	0.2259	0.2259
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Echinococcus granulosus	beta tubulin	0.0015	0.2259	0.2259
Entamoeba histolytica	tubulin gamma chain	0.0015	0.2259	0.5
Schistosoma mansoni	tubulin subunit alpha	0.0015	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0015	0.2259	0.2259
Schistosoma mansoni	tubulin subunit beta	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0015	0.2259	0.5
Trypanosoma brucei	beta tubulin	0.0015	0.2259	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0015	0.2259	0.5
Trypanosoma brucei	alpha tubulin	0.0015	0.2259	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0031	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0015	0.2259	0.2259
Entamoeba histolytica	tubulin alpha chain, putative	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0015	0.2259	0.2259
Trypanosoma brucei	tubulin gamma chain	0.0015	0.2259	0.5
Echinococcus multilocularis	tubulin alpha 1C chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus granulosus	peroxidasin	0.0031	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0015	0.2259	0.5
Trypanosoma brucei	beta tubulin	0.0015	0.2259	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0015	0.2259	0.2259
Onchocerca volvulus		0.0031	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Trypanosoma brucei	alpha tubulin	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin alpha	0.0015	0.2259	0.2259
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0015	0.2259	0.2259
Echinococcus multilocularis	tubulin alpha chain	0.0015	0.2259	0.2259
Echinococcus multilocularis	tubulin alpha 3 chain	0.0015	0.2259	0.2259
Brugia malayi	Animal haem peroxidase family protein	0.0031	1	1
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0015	0.2259	0.5
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Echinococcus multilocularis	peroxisome assembly protein 26	0.0015	0.2259	0.2259
Echinococcus multilocularis	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Giardia lamblia	Alpha-tubulin	0.0015	0.2259	1
Echinococcus multilocularis	beta tubulin	0.0015	0.2259	0.2259
Schistosoma mansoni	tubulin subunit beta	0.0015	0.2259	0.2259
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.0031	1	1
Trypanosoma brucei	beta tubulin	0.0015	0.2259	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0015	0.2259	0.2259
Echinococcus granulosus	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Onchocerca volvulus		0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Toxoplasma gondii	beta tubulin	0.0015	0.2259	1
Schistosoma mansoni	tubulin subunit alpha	0.0015	0.2259	0.2259
Loa Loa (eye worm)	tubulin beta-1 chain	0.0015	0.2259	0.2259
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin subunit beta	0.0015	0.2259	0.2259
Plasmodium falciparum	alpha tubulin 2	0.0015	0.2259	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0015	0.2259	0.5
Plasmodium falciparum	tubulin beta chain	0.0015	0.2259	0.5
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Brugia malayi	Blistered cuticle protein 3	0.0031	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0015	0.2259	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0015	0.2259	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	tubulin beta chain	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Echinococcus granulosus	beta tubulin	0.0015	0.2259	0.2259
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin beta 4A class IVa	0.0015	0.2259	0.2259
Loa Loa (eye worm)	animal heme peroxidase	0.0031	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Echinococcus granulosus	tubulin gamma 1 chain	0.0015	0.2259	0.2259
Echinococcus granulosus	tubulin alpha chain	0.0015	0.2259	0.2259
Onchocerca volvulus	Peroxidase homolog	0.0031	1	1
Echinococcus multilocularis	tubulin epsilon chain	0.0015	0.2259	0.2259
Echinococcus granulosus	tubulin alpha chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0015	0.2259	0.2259
Schistosoma mansoni	tubulin subunit beta	0.0015	0.2259	0.2259
Schistosoma mansoni	peroxidasin	0.0031	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0015	0.2259	0.2259
Schistosoma mansoni	alpha tubulin	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin beta chain, putative	0.0015	0.2259	0.5
Giardia lamblia	Beta tubulin	0.0015	0.2259	1
Brugia malayi	Tubulin alpha-2 chain	0.0015	0.2259	0.2259
Entamoeba histolytica	tubulin family protein	0.0015	0.2259	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0015	0.2259	0.5
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0015	0.2259	0.5
Brugia malayi	tubulin alpha-2 chain	0.0015	0.2259	0.2259
Echinococcus granulosus	Tubulin beta 2C chain	0.0015	0.2259	0.2259
Trypanosoma brucei	beta tubulin	0.0015	0.2259	0.5
Leishmania major	beta tubulin	0.0015	0.2259	0.5
Echinococcus multilocularis	tubulin subunit beta	0.0015	0.2259	0.2259
Echinococcus multilocularis	tubulin subunit TubB	0.0015	0.2259	0.2259
Toxoplasma gondii	beta-tubulin, putative	0.0015	0.2259	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0015	0.2259	0.2259
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0015	0.2259	0.2259
Plasmodium falciparum	tubulin gamma chain	0.0015	0.2259	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0015	0.2259	0.5
Echinococcus granulosus	tubulin subunit TubB	0.0015	0.2259	0.2259
Onchocerca volvulus	Peroxidase homolog	0.0031	1	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0015	0.2259	0.5
Leishmania major	epsilon tubulin, putative	0.0015	0.2259	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0031	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0015	0.2259	0.2259
Loa Loa (eye worm)	animal heme peroxidase	0.0031	1	1
Schistosoma mansoni	alpha tubulin	0.0015	0.2259	0.2259
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0015	0.2259	0.5
Echinococcus multilocularis	tubulin alpha 1C chain	0.0015	0.2259	0.2259
Schistosoma mansoni	tubulin subunit gamma	0.0015	0.2259	0.2259
Trichomonas vaginalis	tubulin gamma chain, putative	0.0015	0.2259	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0015	0.2259	0.2259
Leishmania major	alpha tubulin	0.0015	0.2259	0.5
Loa Loa (eye worm)	tubulin gamma chain	0.0015	0.2259	0.2259

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.000000025 M	In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells	ChEMBL.	8568800
IC50 (functional)	= 0.000000025 M	In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells	ChEMBL.	8568800
IC50 (binding)	= 0.000000333 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)	= 0.000000333 M	Inhibition of binding of [3H]-N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex	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: CHEMBL283924

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 42514