TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.375 | Formula: C22H27Cl2N3O
H donors: 0 H acceptors: 1 LogP: 4.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN(c1ccc(c(c1)Cl)Cl)CC(=O)N([C@H](c1ccccc1)CN1CCCC1)C
InChi: 1S/C22H27Cl2N3O/c1-25(18-10-11-19(23)20(24)14-18)16-22(28)26(2)21(15-27-12-6-7-13-27)17-8-4-3-5-9-17/h3-5,8-11,14,21H,6-7,12-13,15-16H2,1-2H3/t21-/m0/s1
InChiKey: ZAFTWOVROZMXTK-NRFANRHFSA-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	opioid receptor, kappa 1	Starlite/ChEMBL	References
Homo sapiens	urotensin 2 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
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0105	0.0089	0.0572
Trypanosoma cruzi	hypothetical protein, conserved	0.1516	0.1549	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0025	0.0085
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0047	0.0285
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.0089	0.0499
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.0028	0.0085
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0021	0.0121
Loa Loa (eye worm)	hypothetical protein	0.1516	0.1549	1
Loa Loa (eye worm)	beta-lactamase	0.1516	0.1549	1
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.0089	0.0499
Mycobacterium ulcerans	recombinase A	0.0113	0.0098	0.037
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.0049	0.0298
Giardia lamblia	Kinase, PLK	0.0105	0.0089	0.5
Schistosoma mansoni	bromodomain containing protein	0.007	0.0053	0.0324
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0047	0.0285
Trypanosoma cruzi	polo-like protein kinase, putative	0.0105	0.0089	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0016	0.0103
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0033	0.021
Onchocerca volvulus		0.1516	0.1549	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0105	0.0089	0.0572
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.1516	0.1549	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0139	0.0896
Loa Loa (eye worm)	hypothetical protein	0.1516	0.1549	1
Mycobacterium tuberculosis	RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)].	0.327	0.3362	0.2408
Loa Loa (eye worm)	hypothetical protein	0.1516	0.1549	1
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.006	0.0314
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0047	0.0285
Schistosoma mansoni	hypothetical protein	0.0035	0.0016	0.0086
Brugia malayi	beta-lactamase	0.1516	0.1549	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0052	0.0034	0.0203
Trypanosoma brucei	polo-like protein kinase	0.0105	0.0089	0.0572
Brugia malayi	TAR-binding protein	0.0064	0.0047	0.0302
Mycobacterium leprae	Conserved hypothetical protein	0.1198	0.1219	0.7728
Loa Loa (eye worm)	heterochromatin protein 1	0.0077	0.006	0.0388
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.0089	0.0499
Trichomonas vaginalis	set domain proteins, putative	0.0263	0.0252	0.1562
Mycobacterium ulcerans	lipase LipD	0.1516	0.1549	0.5869
Mycobacterium ulcerans	lipoprotein LpqF	0.1234	0.1256	0.4761
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.0089	0.0499
Loa Loa (eye worm)	twinkle helicase	0.0116	0.01	0.0647
Brugia malayi	Bromodomain containing protein	0.0083	0.0066	0.0428
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0047	0.0285
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0.0034	0.0143
Brugia malayi	Muscleblind-like protein	0.0474	0.0471	0.304
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0047	0.0302
Onchocerca volvulus		0.1516	0.1549	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0021	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0034	0.022
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0231	0.0219	0.1414
Brugia malayi	PHD-finger family protein	0.0028	0.0009	0.0057
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.1516	0.1549	0.0334
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0034	0.0203
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.1516	0.1549	0.5869
Mycobacterium tuberculosis	Probable hydrolase	0.1516	0.1549	0.0334
Onchocerca volvulus		0.0153	0.0139	0.0805
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0025	0.0085
Brugia malayi	chromobox protein homolog 3	0.0043	0.0025	0.0162
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0052	0.0034	0.0203
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0016	0.0103
Loa Loa (eye worm)	hypothetical protein	0.1516	0.1549	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0105	0.0089	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0047	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0474	0.0471	0.304
Mycobacterium tuberculosis	Conserved protein	0.1516	0.1549	0.0334
Schistosoma mansoni	serine/threonine protein kinase	0.0105	0.0089	0.0556
Echinococcus multilocularis	chromobox protein 1	0.0077	0.006	0.0372
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0029	0.0188
Trichomonas vaginalis	D-aminoacylase, putative	0.1516	0.1549	1
Onchocerca volvulus		0.1516	0.1549	1
Echinococcus granulosus	chromobox protein 1	0.0077	0.006	0.0372
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0027	0.0174
Onchocerca volvulus		0.0046	0.0028	0.008
Echinococcus multilocularis	muscleblind protein 1	0.0474	0.0471	0.3028
Echinococcus granulosus	muscleblind protein	0.0474	0.0471	0.3028
Echinococcus multilocularis	chromobox protein 1	0.0077	0.006	0.0372
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.1516	0.1549	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0006	0.0022
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.1516	0.1549	1
Mycobacterium ulcerans	beta-lactamase	0.1516	0.1549	0.5869
Trypanosoma cruzi	DNA repair protein, putative	0.0035	0.0016	0.0105
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0047	0.0285
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.0089	0.0499
Brugia malayi	Heterochromatin protein 1	0.0077	0.006	0.0388
Chlamydia trachomatis	replicative DNA helicase	0.0406	0.04	1
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.0089	0.0499
Treponema pallidum	replicative DNA helicase (dnaB)	0.0406	0.04	1
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.0028	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0015	0.0099
Trypanosoma cruzi	hypothetical protein, conserved	0.1516	0.1549	1
Loa Loa (eye worm)	hypothetical protein	0.0474	0.0471	0.304
Brugia malayi	Pre-SET motif family protein	0.0033	0.0014	0.0093
Trichomonas vaginalis	CAMK family protein kinase	0.0052	0.0034	0.0143
Mycobacterium ulcerans	hypothetical protein	0.1516	0.1549	0.5869
Trypanosoma cruzi	polo-like protein kinase, putative	0.0105	0.0089	0.0572
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0047	0.0302
Mycobacterium ulcerans	esterase/lipase LipP	0.1516	0.1549	0.5869
Echinococcus multilocularis	muscleblind protein	0.0474	0.0471	0.3028
Mycobacterium tuberculosis	Probable esterase LipL	0.1516	0.1549	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0025	0.0162
Brugia malayi	Bromodomain containing protein	0.0042	0.0024	0.0156
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.257	0.2639	1
Trypanosoma brucei	hypothetical protein, conserved	0.1516	0.1549	1
Onchocerca volvulus		0.0263	0.0252	0.1543
Trichomonas vaginalis	esterase, putative	0.1516	0.1549	1
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.1234	0.1256	0.7985
Echinococcus granulosus	chromobox protein 1	0.0077	0.006	0.0372
Schistosoma mansoni	hypothetical protein	0.0023	0.0004	0.0008
Mycobacterium tuberculosis	Conserved protein	0.1516	0.1549	0.0334
Plasmodium vivax	hypothetical protein, conserved	0.1516	0.1549	1
Mycobacterium leprae	PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase	0.0406	0.04	0.2087
Trichomonas vaginalis	CAMK family protein kinase	0.0105	0.0089	0.0499
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0006	0.0022
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0033	0.021
Mycobacterium leprae	conserved hypothetical protein	0.1516	0.1549	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0024	0.0156
Trypanosoma cruzi	DNA repair protein, putative	0.0035	0.0016	0.0105
Mycobacterium tuberculosis	Conserved protein	0.1516	0.1549	0.0334
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0046	0.0028	0.0161
Trichomonas vaginalis	D-aminoacylase, putative	0.1516	0.1549	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0047	0.0285
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0025	0.0063
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.3563	0.3665	0.2754
Trypanosoma brucei	beta lactamase	0.1234	0.1256	0.8112
Loa Loa (eye worm)	hypothetical protein	0.1516	0.1549	1
Schistosoma mansoni	chromobox protein	0.0077	0.006	0.0372
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0006	0.0022
Leishmania major	hypothetical protein, conserved	0.1516	0.1549	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0033	0.021
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0061	0.0396
Mycobacterium ulcerans	replicative DNA helicase DnaB	0.0406	0.04	0.1517
Mycobacterium tuberculosis	Probable lipase LipD	0.1516	0.1549	0.0334
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.1516	0.1549	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.0049	0.0298
Trichomonas vaginalis	chromobox protein, putative	0.0077	0.006	0.0314
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0047	0.0285
Loa Loa (eye worm)	PHD-finger family protein	0.0023	0.0004	0.0025
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0047	0.0302
Brugia malayi	beta-lactamase family protein	0.1516	0.1549	1
Toxoplasma gondii	ABC1 family protein	0.1516	0.1549	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.1516	0.1549	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0105	0.0089	0.0572
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.1516	0.1549	0.0334
Mycobacterium tuberculosis	Probable lipase LipE	0.1516	0.1549	0.0334
Schistosoma mansoni	Replicative DNA helicase	0.0406	0.04	0.2573
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0052	0.0034	0.0203
Schistosoma mansoni	kinase	0.0053	0.0035	0.0211
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.257	0.2639	0.1581
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.1516	0.1549	1
Trichomonas vaginalis	D-aminoacylase, putative	0.1516	0.1549	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0013	0.0068
Loa Loa (eye worm)	hypothetical protein	0.1516	0.1549	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.1516	0.1549	1
Brugia malayi	RNA binding protein	0.0064	0.0047	0.0302
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0014	0.0076
Mycobacterium leprae	Probable lipase LipE	0.1516	0.1549	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0014	0.0076
Brugia malayi	beta-lactamase family protein	0.1516	0.1549	1
Trypanosoma brucei	recA bacterial DNA recombination protein, putative	0.0035	0.0016	0.0105
Brugia malayi	Pre-SET motif family protein	0.0231	0.0219	0.1414
Wolbachia endosymbiont of Brugia malayi	replicative DNA helicase	0.0406	0.04	1
Brugia malayi	hypothetical protein	0.0153	0.0139	0.0896
Schistosoma mansoni	chromobox protein	0.0077	0.006	0.0372
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0105	0.0089	0.0478
Trichomonas vaginalis	penicillin-binding protein, putative	0.1516	0.1549	1
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.0028	0.0107
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0105	0.0089	0.0556
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0033	0.021
Echinococcus granulosus	beta LACTamase domain containing family member	0.1516	0.1549	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0105	0.0089	0.0556

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 4 nM	Agonist activity at kappa opioid receptor	ChEMBL.	18524591
Ki (binding)	= 13 nM	Binding affinity to human urotensin-2 receptor	ChEMBL.	18524591

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: CHEMBL488470

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 1184421