TDR Targets

Basic information

Technical information

TDR Targets ID: 1566696
Name: 3-[[4-[2-[1-[(4-tert-butylphenyl)methyl]-5-ch loroindole-2-carbonyl]pentyl]benzoyl]amino]pr opanoic acid
MW: 587.148 | Formula: C35H39ClN2O4
H donors: 2 H acceptors: 4 LogP: 8.05 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCC(C(=O)c1cc2c(n1Cc1ccc(cc1)C(C)(C)C)ccc(c2)Cl)Cc1ccc(cc1)C(=O)NCCC(=O)O
InChi: 1S/C35H39ClN2O4/c1-5-6-26(19-23-7-11-25(12-8-23)34(42)37-18-17-32(39)40)33(41)31-21-27-20-29(36)15-16-30(27)38(31)22-24-9-13-28(14-10-24)35(2,3)4/h7-16,20-21,26H,5-6,17-19,22H2,1-4H3,(H,37,42)(H,39,40)
InChiKey: JBBBCEIFHAHVTJ-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

3-[[4-[2-[1-[(4-tert-butylphenyl)methyl]-5-chloro-indole-2-carbonyl]pentyl]benzoyl]amino]propanoic acid
3-[[[4-[2-[[1-[(4-tert-butylphenyl)methyl]-5-chloro-2-indolyl]-oxomethyl]pentyl]phenyl]-oxomethyl]amino]propanoic acid
3-[[4-[2-[1-(4-tert-butylbenzyl)-5-chloro-indole-2-carbonyl]pentyl]benzoyl]amino]propionic acid
3-[[4-[2-[1-[(4-tert-butylphenyl)methyl]-5-chloro-indol-2-yl]carbonylpentyl]phenyl]carbonylamino]propanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon receptor	477 aa	457 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Loa Loa (eye worm)	hypothetical protein	0.194	0.8506	0.8506
Schistosoma mansoni	lipoxygenase	0.008	0.0199	0.0234
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0064	0.0127	0.0117
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0064	0.0127	0.0117
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.017	0.0599	0.0599
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0292	0.1148	0.1349
Onchocerca volvulus		0.0329	0.1312	0.1415
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Schistosoma mansoni	alpha glucosidase	0.0038	0.001	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1312	0.1312
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0064	0.0127	0.2093
Echinococcus granulosus	lysosomal alpha glucosidase	0.017	0.0599	0.0704
Schistosoma mansoni	alpha-glucosidase	0.0146	0.0493	0.058
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1312	0.1312
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.194	0.8506	0.8506
Schistosoma mansoni	sodium/chloride dependent transporter	0.194	0.8506	1
Schistosoma mansoni	alpha-glucosidase	0.0146	0.0493	0.058
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0329	0.1312	0.1543
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Schistosoma mansoni	lipoxygenase	0.0114	0.0352	0.0414
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0064	0.0127	0.2093
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0329	0.1312	0.1543
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	0.1312
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0276	0.1074	0.1074
Echinococcus multilocularis	lysosomal alpha glucosidase	0.017	0.0599	0.0704
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0163	0.0569	0.0569
Loa Loa (eye worm)	hypothetical protein	0.194	0.8506	0.8506
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0064	0.0127	0.2093
Plasmodium falciparum	amino acid transporter, putative	0.0329	0.1312	1
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1148	0.1148
Onchocerca volvulus		0.0329	0.1312	0.1415
Schistosoma mansoni	kinesin eg-5	0.0163	0.0569	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1148	0.1148
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0184	0.0184
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0038	0.001	0.001
Schistosoma mansoni	sodium/chloride dependent transporter	0.0329	0.1312	0.1543
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0064	0.0127	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	0.1312
Brugia malayi	latrophilin 2 splice variant baaae	0.0077	0.0184	0.0184
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	0.1312
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0064	0.0127	0.0149
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Treponema pallidum	sodium- and chloride- dependent transporter	0.194	0.8506	0.5
Brugia malayi	Serine protease Z688.6 precursor	0.0064	0.0127	0.0127
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0329	0.1312	0.1543
Echinococcus granulosus	serotonin transporter	0.194	0.8506	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0114	0.0352	0.0414
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0112	0.0342	0.0342
Loa Loa (eye worm)	serotonin transporter b	0.194	0.8506	0.8506
Plasmodium vivax	amine transporter, putative	0.0329	0.1312	1
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0329	0.1312	0.1312
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0329	0.1312	0.5
Onchocerca volvulus		0.0329	0.1312	0.1415
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1074	0.1074
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0064	0.0127	0.0899
Schistosoma mansoni	hypothetical protein	0.0077	0.0184	0.0216
Echinococcus granulosus	neutral alpha glucosidase AB	0.0038	0.001	0.0011
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0292	0.1148	0.1349
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1312	0.1312
Onchocerca volvulus		0.0098	0.0279	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1074	0.1074
Giardia lamblia	Kinesin-5	0.0163	0.0569	1
Echinococcus multilocularis	expressed protein	0.0362	0.1458	0.1714
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0329	0.1312	0.1543
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0329	0.1312	0.1543
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1312	0.1312
Echinococcus granulosus	kinesin family 1	0.1254	0.5442	0.6399
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	0.1312
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0329	0.1312	0.1543
Schistosoma mansoni	hypothetical protein	0.1091	0.4715	0.5543
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0329	0.1312	0.1543
Echinococcus granulosus	expressed protein	0.0362	0.1458	0.1714
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0038	0.001	0.001
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.2275	1	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0038	0.001	0.0011
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0064	0.0127	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Loa Loa (eye worm)	solute carrier family 6 member 4	0.194	0.8506	0.8506
Toxoplasma gondii	hypothetical protein	0.0329	0.1312	1
Plasmodium vivax	hypothetical protein, conserved	0.0329	0.1312	1
Brugia malayi	hypothetical protein	0.0329	0.1312	0.1312
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Plasmodium falciparum	transporter, putative	0.0329	0.1312	1
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.0127	1
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0292	0.1148	0.1349
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0064	0.0127	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0112	0.0342	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0127	0.0127
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0064	0.0127	0.0149
Echinococcus granulosus	sodium and chloride dependent glycine	0.0329	0.1312	0.1543
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0276	0.1074	0.1074
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0064	0.0127	0.0149
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0114	0.0352	0.0414
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0292	0.1148	0.1148
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0112	0.0342	0.0342
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	1
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1312	0.1312
Echinococcus multilocularis	serotonin transporter	0.194	0.8506	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0329	0.1312	0.1543
Echinococcus multilocularis	lysosomal alpha glucosidase	0.017	0.0599	0.0704
Leishmania major	C-8 sterol isomerase-like protein	0.2275	1	1
Brugia malayi	Kinesin motor domain containing protein	0.0163	0.0569	0.0569
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0329	0.1312	0.1543
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1312	0.1312
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1312	0.1312
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	0.1312
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0329	0.1312	0.1543
Brugia malayi	Glycosyl hydrolases family 31 protein	0.017	0.0599	0.0599
Brugia malayi	Serine protease Z688.6 precursor	0.0064	0.0127	0.0127
Onchocerca volvulus		0.194	0.8506	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.2275	1	1
Loa Loa (eye worm)	hypothetical protein	0.2275	1	1
Toxoplasma gondii	hypothetical protein	0.0329	0.1312	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.194	0.8506	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.0064	0.0127	0.0117
Loa Loa (eye worm)	norepinephrine transporter	0.194	0.8506	0.8506
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0342	0.0342
Entamoeba histolytica	kinesin, putative	0.0163	0.0569	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0329	0.1312	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0329	0.1312	0.1543
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.0127	1
Loa Loa (eye worm)	hypothetical protein	0.0292	0.1148	0.1148
Schistosoma mansoni	sodium/chloride dependent transporter	0.0329	0.1312	0.1543
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Toxoplasma gondii	kinesin motor domain-containing protein	0.0163	0.0569	0.4296
Loa Loa (eye worm)	hypothetical protein	0.1163	0.5034	0.5034
Echinococcus multilocularis	kinesin family 1	0.1254	0.5442	0.6399
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0064	0.0127	1
Loa Loa (eye worm)	hypothetical protein	0.194	0.8506	0.8506
Echinococcus granulosus	sodium and chloride dependent glycine	0.0329	0.1312	0.1543

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 16 nM	Displacement of [125I]-glucagon from human glucagon receptor expressed in CHO cells after 4 to 12 hrs by scintillation proximity assay	ChEMBL.	22030028

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: CHEMBL1922915

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1566696