TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.497 | Formula: C26H37Cl2N3O2
H donors: 0 H acceptors: 1 LogP: 4.51 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCC(CN1C1CCCCC1)(CCN1CC(C1)N1CCOCC1)c1ccc(c(c1)Cl)Cl
InChi: 1S/C26H37Cl2N3O2/c27-23-7-6-20(16-24(23)28)26(9-8-25(32)31(19-26)21-4-2-1-3-5-21)10-11-29-17-22(18-29)30-12-14-33-15-13-30/h6-7,16,21-22H,1-5,8-15,17-19H2
InChiKey: DZHYOLLAEHGGIO-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

No synonyms found for this compound

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
Brugia malayi	glutaminase DH11.1	0.0567	0.31	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0233	0.0753
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0484	0.2627	0.4337
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.014	0.0673	1
Schistosoma mansoni	glutaminase	0.0567	0.31	1
Brugia malayi	Pre-SET motif family protein	0.0437	0.2359	0.7612
Brugia malayi	Pre-SET motif family protein	0.0063	0.0233	0.0753
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0122	0.0569	0.0958
Schistosoma mansoni	lipoxygenase	0.0129	0.0611	0.1972
Onchocerca volvulus		0.0063	0.0233	0.0863
Giardia lamblia	Fructose-bisphosphate aldolase	0.032	0.1696	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0171	0.0852	0.2749
Echinococcus granulosus	histone lysine methyltransferase setb	0.0063	0.0233	0.2738
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1539	0.8626	1
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0122	0.0569	0.8432
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0048	0.0151	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0092	0.1255
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0156	0.0766	0.1294
Loa Loa (eye worm)	glutaminase 2	0.0567	0.31	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.083	0.4595	0.4512
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.083	0.4595	0.7785
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0048	0.0151	0.0244
Echinococcus granulosus	L aminoadipate semialdehyde	0.0171	0.0852	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Treponema pallidum	penicillin-binding protein (pbp-1)	0.178	1	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.0852	0.2749
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0122	0.0569	0.6674
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.014	0.0673	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.083	0.4595	0.5254
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0063	0.0233	0.0753
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0327	0.1736	0.2776
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0071	0.0228
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0048	0.0151	0.0022
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.032	0.1696	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.014	0.0673	0.7897
Trypanosoma brucei	hypothetical protein, conserved	0.0048	0.0151	0.2153
Trichomonas vaginalis	conserved hypothetical protein	0.083	0.4595	1
Onchocerca volvulus		0.0497	0.2702	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Chlamydia trachomatis	transglycolase/transpeptidase	0.0811	0.4486	0.4401
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.032	0.1696	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.014	0.0673	1
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0571	0.3125	0.3523
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0122	0.0569	0.1835
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Echinococcus multilocularis	transcription factor Dp 1	0.0081	0.0338	0.3965
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0129	0.0611	0.7173
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.014	0.0673	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0133	0.1872
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.014	0.0673	0.2171
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0233	0.0753
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Schistosoma mansoni	lipoxygenase	0.009	0.039	0.126
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0327	0.1736	0.1888
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0233	0.0753
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0171	0.0852	0.2749
Echinococcus multilocularis	dna polymerase kappa	0.0045	0.0133	0.1559
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0063	0.0233	0.0753
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0571	0.3125	0.5209
Loa Loa (eye worm)	glutaminase	0.0567	0.31	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.014	0.0673	0.2171
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0048	0.0151	0.0022
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0171	0.0852	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0122	0.0569	0.6674
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0071	0.0938
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0437	0.2359	0.7612
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0484	0.2627	0.4475
Trichomonas vaginalis	glutaminase, putative	0.0567	0.31	0.6648
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.1052	0.5859	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0122	0.0569	0.0513
Echinococcus granulosus	transcription factor Dp 1	0.0081	0.0338	0.3965
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0063	0.0233	0.2738
Onchocerca volvulus		0.0171	0.0852	0.3153
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0048	0.0151	0.6492
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0113	0.0522	0.1685
Echinococcus granulosus	dna polymerase kappa	0.0045	0.0133	0.1559
Trichomonas vaginalis	set domain proteins, putative	0.0497	0.2702	0.5758
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.014	0.0673	0.3376
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.1052	0.5859	0.6742
Treponema pallidum	fructose-bisphosphate aldolase	0.032	0.1696	0.1568
Plasmodium vivax	SET domain protein, putative	0.0063	0.0233	1
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.178	1	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.014	0.0673	0.7897
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0071	0.0938
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0133	0.1872
Mycobacterium ulcerans	glutaminase	0.0567	0.31	0.3493
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0063	0.0233	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0063	0.0233	0.2738
Leishmania major	phosphopantetheinyl transferase-like protein	0.0048	0.0151	0.2153
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1539	0.8626	0.8605
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0259	0.1348	0.2289
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0133	0.1872
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.1052	0.5859	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0156	0.0766	0.0745
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0122	0.0569	0.0513
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0327	0.1736	0.2953
Trypanosoma brucei	unspecified product	0.0038	0.0092	0.1255
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.014	0.0673	0.2171
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.006	0.022	0.2584
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0122	0.0569	0.1835
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0571	0.3125	0.5326
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0156	0.0766	0.1076
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1696	0.3503
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0129	0.0611	0.7173
Brugia malayi	polk-prov protein	0.0034	0.0071	0.0228

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 9.9	Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay	ChEMBL.	12431064
pA2 (binding)	= 9.9	Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay	ChEMBL.	12431064
T1/29 (functional)	< 10 min	In vitro microsomal stability in human liver microsomes (HLM)	ChEMBL.	12431064
T1/29 (functional)	< 10 min	In vitro microsomal stability in human liver microsomes (HLM)	ChEMBL.	12431064

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: CHEMBL151585

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 259260