TDR Targets

Basic information

Technical information

TDR Targets ID: 140039
Name: N-[(2-chlorophenyl)methyl]-3-(2-dimethylamino ethyl)-5-[2-(4,4-dimethyl-2,5-dioxoimidazolid in-1-yl)ethyl]-1H-indole-2-carboxamide
MW: 510.028 | Formula: C27H32ClN5O3
H donors: 3 H acceptors: 3 LogP: 3.84 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCc1c([nH]c2c1cc(CCN1C(=O)NC(C1=O)(C)C)cc2)C(=O)NCc1ccccc1Cl)C
InChi: 1S/C27H32ClN5O3/c1-27(2)25(35)33(26(36)31-27)14-11-17-9-10-22-20(15-17)19(12-13-32(3)4)23(30-22)24(34)29-16-18-7-5-6-8-21(18)28/h5-10,15,30H,11-14,16H2,1-4H3,(H,29,34)(H,31,36)
InChiKey: GDRCZYGSCSTOEU-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

N-[(2-chlorophenyl)methyl]-3-(2-dimethylaminoethyl)-5-[2-(4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
N-[(2-chlorophenyl)methyl]-3-(2-dimethylaminoethyl)-5-[2-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)ethyl]-1H-indole-2-carboxamide
N-(2-chlorobenzyl)-5-[2-(2,5-diketo-4,4-dimethyl-imidazolidin-1-yl)ethyl]-3-(2-dimethylaminoethyl)-1H-indole-2-carboxamide

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
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.1215	0.2364
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0045	0.1215	0.3924
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0333	0.1277
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.1796	0.6505
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.134	0.2527
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0045	0.1215	0.3924
Trichomonas vaginalis	pantothenate kinase, putative	0.008	0.2581	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0333	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0152	0.5302	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0041	0.1074	0.3293
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0333	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.134	0.1336
Giardia lamblia	Kinase, CMGC MAPK	0.006	0.1796	0.6505
Trichomonas vaginalis	pantothenate kinase, putative	0.008	0.2581	1
Brugia malayi	hypothetical protein	0.0028	0.0599	0.0595
Trypanosoma cruzi	pantothenate kinase subunit, putative	0.008	0.2581	0.9396
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.1796	0.6505
Trichomonas vaginalis	pantothenate kinase, putative	0.008	0.2581	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.134	0.2527
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.1796	0.6505
Onchocerca volvulus	Huntingtin homolog	0.0275	1	1
Leishmania major	pantothenate kinase subunit, putative	0.0085	0.2747	1
Giardia lamblia	Histone acetyltransferase GCN5	0.0041	0.1074	0.3293
Plasmodium falciparum	pantothenate kinase 1, putative	0.008	0.2581	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.006	0.1796	0.6532
Schistosoma mansoni	pantothenate kinase	0.008	0.2581	0.4868
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.006	0.1796	0.6532
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0045	0.1215	0.3924
Brugia malayi	hypothetical protein	0.0018	0.0214	0.021
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0599	0.2308
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.134	0.2607
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0599	0.1183
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.006	0.1796	0.6952
Echinococcus multilocularis	mitogen activated protein kinase 3	0.006	0.1796	0.3387
Schistosoma mansoni	ap endonuclease	0.0022	0.0333	0.0628
Echinococcus granulosus	mitogen activated protein kinase	0.006	0.1796	0.3494
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.1285	0.4235
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0599	0.2169
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0333	0.0648
Giardia lamblia	Pantothenate kinase 4	0.008	0.2581	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0333	0.5
Trichomonas vaginalis	pantothenate kinase, putative	0.008	0.2581	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0333	0.0329
Entamoeba histolytica	pantothenate kinase 1, putative	0.008	0.2581	1
Schistosoma mansoni	serine/threonine protein kinase	0.006	0.1796	0.3387
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0599	0.1183
Plasmodium falciparum	histone acetyltransferase GCN5	0.0041	0.1074	0.3293
Echinococcus granulosus	pantothenate kinase 4	0.008	0.2581	0.5022
Trypanosoma brucei	pantothenate kinase subunit, putative	0.008	0.2581	1
Brugia malayi	pantothenate kinase family protein	0.008	0.2581	0.2578
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0148	0.514	1
Trypanosoma brucei	protein kinase, putative	0.006	0.1796	0.6952
Plasmodium falciparum	pantothenate kinase 2, putative	0.0034	0.0809	0.2116
Onchocerca volvulus	Huntingtin homolog	0.0275	1	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0152	0.5302	0.53
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.134	0.2607
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0045	0.1215	0.3924
Loa Loa (eye worm)	hypothetical protein	0.0275	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.006	0.1796	0.3494
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0333	0.5
Trichomonas vaginalis	pantothenate kinase, putative	0.008	0.2581	1
Loa Loa (eye worm)	hypothetical protein	0.0275	1	1
Brugia malayi	MAP kinase sur-1	0.006	0.1796	0.1792
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0599	0.0595
Toxoplasma gondii	pantothenate kinase	0.0034	0.0809	0.2116
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.134	0.2527
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0333	0.0628
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.006	0.1796	0.6505
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.006	0.1796	0.1792
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0045	0.1215	0.3924
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0022	0.0333	0.12
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.006	0.1796	0.6532
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.006	0.1796	0.6532
Loa Loa (eye worm)	acetyltransferase	0.0152	0.5302	0.53
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0022	0.0333	0.12
Schistosoma mansoni	pantothenate kinase	0.008	0.2581	0.4868
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0599	0.2169
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0333	0.12
Trypanosoma cruzi	pantothenate kinase subunit, putative	0.0085	0.2747	1
Loa Loa (eye worm)	pantothenate kinase	0.008	0.2581	0.2578
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.006	0.1796	0.6532
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0599	0.1183
Plasmodium vivax	pantothenate kinase, putative	0.008	0.2581	1
Leishmania major	hypothetical protein, conserved	0.0028	0.0599	0.2169
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0333	0.0329
Trichomonas vaginalis	CMGC family protein kinase	0.006	0.1796	0.6505
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.006	0.1796	0.6532
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.134	0.2527
Plasmodium vivax	hypothetical protein, conserved	0.0034	0.0809	0.2116
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0599	0.1183
Echinococcus multilocularis	mitogen activated protein kinase	0.006	0.1796	0.3387
Schistosoma mansoni	ap endonuclease	0.0022	0.0333	0.0628
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.134	0.2527
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.134	0.1336
Toxoplasma gondii	fumble protein	0.008	0.2581	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0152	0.5302	1
Echinococcus multilocularis	pantothenate kinase 4	0.008	0.2581	0.4868

Activities

Activity type	Activity value	Assay description	Source	Reference
pKB (binding)	= 5.35	Alpha-1 adrenergic receptor affinity using ring preparations of rabbit thoracic aorta (RbTA).	ChEMBL.	10411472
pKB (binding)	= 5.81	Binding affinity against vascular 5-hydroxytryptamine 1B receptor, measured using ring preparations of rabbit saphenous vein (RbSV)	ChEMBL.	10411472
pKB (binding)	= 5.35	Alpha-1 adrenergic receptor affinity using ring preparations of rabbit thoracic aorta (RbTA).	ChEMBL.	10411472
pKB (binding)	= 5.81	Binding affinity against vascular 5-hydroxytryptamine 1B receptor, measured using ring preparations of rabbit saphenous vein (RbSV)	ChEMBL.	10411472

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: CHEMBL315734
PubChem: 10839412

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 140039