TDR Targets

Basic information

Technical information

TDR Targets ID: 280502
Name: N-[1-[acetyl(butyl)amino]-3-(1H-indol-3-yl)pr opan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamid e
MW: 489.652 | Formula: C29H39N5O2
H donors: 2 H acceptors: 2 LogP: 4.1 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN(C(=O)C)CC(Cc1c[nH]c2c1cccc2)NC(=O)CN1CCN(CC1)c1ccccc1
InChi: 1S/C29H39N5O2/c1-3-4-14-34(23(2)35)21-25(19-24-20-30-28-13-9-8-12-27(24)28)31-29(36)22-32-15-17-33(18-16-32)26-10-6-5-7-11-26/h5-13,20,25,30H,3-4,14-19,21-22H2,1-2H3,(H,31,36)
InChiKey: MTGQTFWECVYJBZ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-[1-[[acetyl(butyl)amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
N-[1-[[acetyl(butyl)amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenyl-1-piperazinyl)acetamide
N-[1-[butyl(ethanoyl)amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)ethanamide
N-[1-[[acetyl(butyl)amino]methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenylpiperazino)acetamide
N-[1-(acetyl-butylamino)-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
N-[1-[(acetyl-butyl-amino)methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
N-[1-[(acetyl-butylamino)methyl]-2-(1H-indol-3-yl)ethyl]-2-(4-phenyl-1-piperazinyl)acetamide
N-[1-(butyl-ethanoyl-amino)-3-(1H-indol-3-yl)propan-2-yl]-2-(4-phenylpiperazin-1-yl)ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tachykinin receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770

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	Polypeptide deformylase 1	0.0087	0.076	1
Loa Loa (eye worm)	cathepsin B	0.0044	0.0262	0.0383
Echinococcus multilocularis	calpain A	0.0055	0.0394	0.3019
Mycobacterium tuberculosis	Conserved protein	0.0041	0.023	0.023
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0133	0.1306	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.023	0.0337
Schistosoma mansoni	transcription factor LCR-F1	0.0023	0.0014	0.005
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0087	0.076	0.5821
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.023	0.023
Toxoplasma gondii	hypothetical protein	0.0227	0.2401	1
Loa Loa (eye worm)	subtilase	0.0261	0.2805	0.4103
Loa Loa (eye worm)	hypothetical protein	0.0041	0.023	0.0337
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.023	0.1772
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.023	0.023
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.023	0.023
Entamoeba histolytica	hypothetical protein	0.0023	0.0014	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0044	0.0262	0.3448
Brugia malayi	POT family protein	0.0127	0.1235	0.1806
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.023	0.1764
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0023	0.0014	0.0108
Mycobacterium ulcerans	lipase LipD	0.0041	0.023	0.023
Giardia lamblia	Cathepsin B precursor	0.0044	0.0262	0.2016
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0029	0.0086	0.0661
Schistosoma mansoni	hypothetical protein	0.0023	0.0014	0.005
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0133	0.1301	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.023	0.0337
Toxoplasma gondii	ABC1 family protein	0.0041	0.023	0.096
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0133	0.1301	0.9956
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0023	0.0014	0.0108
Chlamydia trachomatis	peptide deformylase	0.0227	0.2401	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.023	0.0337
Leishmania major	polypeptide deformylase-like protein, putative	0.0087	0.076	1
Giardia lamblia	Cathepsin B precursor	0.0044	0.0262	0.2016
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0055	0.0394	0.1406
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0366	0.0536
Leishmania major	hypothetical protein, conserved	0.0041	0.023	0.3031
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0227	0.2401	0.2401
Mycobacterium ulcerans	beta-lactamase	0.0041	0.023	0.023
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.023	0.023
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0133	0.1306	0.4657
Mycobacterium tuberculosis	Conserved protein	0.0041	0.023	0.023
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0227	0.2401	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.023	0.023
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0029	0.0086	0.0308
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.023	0.1772
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1306	0.191
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0055	0.0394	0.1406
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0044	0.0262	0.0935
Brugia malayi	beta-lactamase	0.0041	0.023	0.0337
Trypanosoma brucei	Peptide deformylase 2	0.0087	0.076	1
Onchocerca volvulus		0.0041	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.023	0.0337
Schistosoma mansoni	chromatin regulatory protein sir2	0.0133	0.1301	0.4636
Entamoeba histolytica	hypothetical protein	0.0023	0.0014	1
Brugia malayi	beta-lactamase family protein	0.0041	0.023	0.0337
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0133	0.1301	1
Echinococcus multilocularis	calpain family protein 1, d	0.0039	0.0203	0.1555
Brugia malayi	beta-lactamase family protein	0.0041	0.023	0.0337
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0029	0.0086	0.0308
Treponema pallidum	polypeptide deformylase (def)	0.0227	0.2401	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.023	0.1772
Loa Loa (eye worm)	beta-lactamase	0.0041	0.023	0.0337
Loa Loa (eye worm)	POT family protein	0.0127	0.1235	0.1806
Mycobacterium ulcerans	hypothetical protein	0.0041	0.023	0.023
Plasmodium falciparum	peptide deformylase	0.0227	0.2401	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0029	0.0086	0.0308
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.023	0.0822
Onchocerca volvulus		0.0041	0.023	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0133	0.0195
Trichomonas vaginalis	esterase, putative	0.0041	0.023	0.1772
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.023	0.023
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0087	0.076	0.5821
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0133	0.1301	1
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0227	0.2401	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0014	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.1306	0.4657
Mycobacterium ulcerans	peptide deformylase	0.0227	0.2401	0.2401
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0029	0.0086	0.0661
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0087	0.076	0.5821
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.023	0.023
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.1306	0.4657
Mycobacterium tuberculosis	Conserved protein	0.0041	0.023	0.023
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.023	0.023
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0133	0.1301	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.1306	0.4657
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0606	0.6838	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0104	0.0969	0.3453
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0055	0.0394	0.3019
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.023	0.1764
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0133	0.1301	0.9956
Loa Loa (eye worm)	calpain family protein 1	0.0053	0.0366	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0041	0.023	0.0337
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0133	0.1301	1
Brugia malayi	Subtilase family protein	0.0261	0.2805	0.4103
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0098	0.0893	0.6833
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.023	0.3031
Plasmodium vivax	peptide deformylase, putative	0.0227	0.2401	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.023	0.1772
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0029	0.0086	0.0661
Brugia malayi	follicle stimulating hormone receptor	0.0229	0.2422	0.3542
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.023	0.096
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.023	0.0822
Brugia malayi	Angiotensin-converting enzyme family protein	0.0606	0.6838	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0229	0.2422	0.3542
Brugia malayi	calpain family protein 1	0.0053	0.0366	0.0536
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0264	0.2831	0.2831
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1301	0.1902
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.023	0.1772
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.023	0.1764
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0029	0.0086	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0041	0.023	0.0337
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0044	0.0262	0.3448
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0203	0.0297
Onchocerca volvulus		0.0041	0.023	1
Toxoplasma gondii	cathepsin B	0.0044	0.0262	0.1092
Schistosoma mansoni	cathepsin D (A01 family)	0.0104	0.0969	0.3453
Echinococcus multilocularis	cathepsin b	0.0133	0.1306	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.023	0.0337
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.023	0.023
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.023	0.1764
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0044	0.0262	0.2007
Echinococcus multilocularis	cathepsin b	0.0133	0.1306	1
Echinococcus granulosus	cathepsin b	0.0133	0.1306	1
Brugia malayi	hypothetical protein	0.0023	0.0014	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1096	0.1604
Echinococcus granulosus	cathepsin b	0.0133	0.1306	1
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0055	0.0394	0.3019
Mycobacterium ulcerans	short chain dehydrogenase	0.0876	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0133	0.1306	0.191
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0044	0.0262	0.2016
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0087	0.076	0.5821
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0133	0.1301	0.1902
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0098	0.0893	0.6833
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0296	0.0433
Brugia malayi	calpain family protein 1	0.0053	0.0366	0.0536
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0053	0.0366	0.1306
Echinococcus granulosus	calpain A	0.0055	0.0394	0.3019
Loa Loa (eye worm)	calpain family protein 1	0.0039	0.0203	0.0297
Giardia lamblia	Cathepsin B precursor	0.0044	0.0262	0.2016
Entamoeba histolytica	hypothetical protein	0.0023	0.0014	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0029	0.0086	0.0126
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0029	0.0086	0.0661
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0261	0.2805	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 149 nM	Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand	ChEMBL.	8576917
IC50 (binding)	= 149 nM	Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand	ChEMBL.	8576917

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

PubChem: 10767359

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 280502