TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 466.682 | Formula: C27H38N4OS
H donors: 2 H acceptors: 2 LogP: 5.61 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCN([C@H]1CCc2c(C1)sc(n2)N)CC[C@@H]1CC[C@H](CC1)NC(=O)/C=C/c1ccccc1
InChi: 1S/C27H38N4OS/c1-2-17-31(23-13-14-24-25(19-23)33-27(28)30-24)18-16-21-8-11-22(12-9-21)29-26(32)15-10-20-6-4-3-5-7-20/h3-7,10,15,21-23H,2,8-9,11-14,16-19H2,1H3,(H2,28,30)(H,29,32)/b15-10+/t21-,22-,23-/m0/s1
InChiKey: VEYJQJYLFDMMTQ-BUWVWOCESA-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
Rattus norvegicus	Dopamine D3 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Dopamine D1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Dopamine D2 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Schistosoma japonicum	5-hydroxytryptamine receptor 1, putative	Get druggable targets OG5_132667	All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	alpha 1A adrenergic receptor	Dopamine D3 receptor	446 aa	460 aa	21.1 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Dopamine D3 receptor	446 aa	473 aa	21.6 %
Echinococcus granulosus	biogenic amine 5HT receptor	Dopamine D2 receptor	444 aa	429 aa	31.7 %
Echinococcus granulosus	g protein coupled receptor	Dopamine D2 receptor	444 aa	457 aa	21.0 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D3 receptor	446 aa	463 aa	29.8 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D1 receptor	446 aa	366 aa	35.2 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D1 receptor	446 aa	370 aa	24.9 %
Echinococcus multilocularis	g protein coupled receptor	Dopamine D2 receptor	444 aa	465 aa	21.5 %
Schistosoma mansoni	biogenic amine receptor	Dopamine D3 receptor	446 aa	455 aa	28.6 %
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	Dopamine D3 receptor	446 aa	463 aa	25.5 %
Onchocerca volvulus		Dopamine D1 receptor	446 aa	357 aa	21.0 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Dopamine D2 receptor	444 aa	386 aa	19.7 %
Schistosoma japonicum	Octopamine receptor, putative	Dopamine D3 receptor	446 aa	501 aa	28.5 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Dopamine D3 receptor	446 aa	489 aa	22.9 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Dopamine D1 receptor	446 aa	407 aa	33.7 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Dopamine D3 receptor	446 aa	478 aa	22.8 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D1 receptor	446 aa	373 aa	25.5 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Dopamine D1 receptor	446 aa	394 aa	29.9 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Dopamine D2 receptor	444 aa	487 aa	23.8 %
Onchocerca volvulus		Dopamine D3 receptor	446 aa	462 aa	26.0 %
Loa Loa (eye worm)	TYRA-2 protein	Dopamine D3 receptor	446 aa	494 aa	24.3 %
Echinococcus multilocularis	biogenic amine (5HT) receptor	Dopamine D3 receptor	446 aa	499 aa	30.9 %
Schistosoma mansoni	amine GPCR	Dopamine D3 receptor	446 aa	420 aa	31.4 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Dopamine D2 receptor	444 aa	494 aa	26.3 %
Echinococcus multilocularis	serotonin receptor	Dopamine D2 receptor	444 aa	428 aa	31.3 %
Onchocerca volvulus		Dopamine D3 receptor	446 aa	434 aa	19.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.138	0.2892
Treponema pallidum	fructose-bisphosphate aldolase	0.0325	0.9381	0.5
Schistosoma mansoni	hypothetical protein	0.0165	0.4494	0.9417
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.014	0.3763	0.5747
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0563	0.1179
Loa Loa (eye worm)	RNA binding protein	0.0062	0.138	0.209
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.1272	0.2664
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0174	0.4773	1
Mycobacterium ulcerans	hypothetical protein	0.0174	0.4773	1
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0174	0.4773	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0763	0.1143
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.3763	0.7884
Echinococcus granulosus	tar DNA binding protein	0.0062	0.138	0.2892
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.1272	0.2664
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.3763	0.7884
Mycobacterium tuberculosis	Hypothetical protein	0.0174	0.4773	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.3763	0.7884
Trichomonas vaginalis	conserved hypothetical protein	0.0183	0.5062	0.0627
Trichomonas vaginalis	set domain proteins, putative	0.0264	0.7507	0.5933
Brugia malayi	TAR-binding protein	0.0062	0.138	0.1819
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.138	0.2892
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.138	0.2892
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.138	0.1819
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.3763	0.7884
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0164	0.0343
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0587	0.1229
Brugia malayi	Bromodomain containing protein	0.0038	0.0633	0.0634
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0502	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0464	0.0973
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.138	0.2892
Mycobacterium leprae	Conserved hypothetical protein	0.0174	0.4773	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1093	0.165
Echinococcus granulosus	histone lysine methyltransferase setb	0.005	0.101	0.2116
Mycobacterium tuberculosis	Conserved protein	0.0174	0.4773	1
Onchocerca volvulus		0.0264	0.7507	0.7375
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0164	0.0343
Mycobacterium ulcerans	hypothetical protein	0.0174	0.4773	1
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0107	0.0136
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.014	0.3763	0.7884
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.005	0.101	0.2116
Schistosoma mansoni	hypothetical protein	0.002	0.0107	0.0224
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.138	0.209
Loa Loa (eye worm)	hypothetical protein	0.005	0.101	0.1522
Brugia malayi	Thioredoxin family protein	0.0174	0.4773	0.7204
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0587	0.0872
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.138	0.2892
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1093	0.1364
Echinococcus multilocularis	Transglutaminase	0.0174	0.4773	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0563	0.1179
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0325	0.9381	0.5
Schistosoma mansoni	hypothetical protein	0.0174	0.4773	1
Plasmodium vivax	SET domain protein, putative	0.0033	0.0502	0.5
Echinococcus granulosus	geminin	0.0165	0.4494	0.9417
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.005	0.101	0.2116
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.014	0.3763	0.5601
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Schistosoma mansoni	hypothetical protein	0.0165	0.4494	0.9417
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.014	0.3763	0.7884
Brugia malayi	Pre-SET motif family protein	0.0033	0.0502	0.0424
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0502	0.1051
Schistosoma mansoni	zinc finger protein	0.0019	0.0075	0.0158
Echinococcus multilocularis	geminin	0.0165	0.4494	0.9417
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.138	0.2892
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.3051	0.4655
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0232	0.6534	1
Brugia malayi	Pre-SET motif family protein	0.0232	0.6534	1
Mycobacterium leprae	Conserved hypothetical protein	0.0174	0.4773	1
Brugia malayi	RNA binding protein	0.0062	0.138	0.1819
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0325	0.9381	0.5
Giardia lamblia	Fructose-bisphosphate aldolase	0.0325	0.9381	1
Schistosoma mansoni	bromodomain containing protein	0.0062	0.1378	0.2888
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1093	0.165
Mycobacterium tuberculosis	Long conserved protein	0.0174	0.4773	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0587	0.0559
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1093	0.1364
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.138	0.209
Brugia malayi	MH2 domain containing protein	0.0117	0.3051	0.4472
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0188	0.5218	0.7912
Brugia malayi	Bromodomain containing protein	0.0074	0.1728	0.2371
Echinococcus multilocularis	zinc finger protein	0.0019	0.0075	0.0158
Echinococcus granulosus	zinc finger protein	0.0019	0.0075	0.0158
Mycobacterium ulcerans	transglutaminase family protein	0.0174	0.4773	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0164	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0069	0.16	0.2428
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0174	0.4773	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.9381	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0636	0.0947
Loa Loa (eye worm)	hypothetical protein	0.0188	0.5218	0.7981
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0502	0.1051
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0502	0.1051
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.005	0.101	0.2116
Echinococcus granulosus	Transglutaminase	0.0174	0.4773	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.014	0.3763	0.7884
Loa Loa (eye worm)	hypothetical protein	0.004	0.0706	0.1056
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.3051	0.4655

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.41 nM	Displacement of [3H]PD128907 from dopamine D3 receptor in Sprague-Dawley rat ventral striatum	ChEMBL.	18785726
Ki (binding)	= 1 nM	Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates	ChEMBL.	22871578
Ki (binding)	= 330 nM	Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen	ChEMBL.	18785726
Ki (binding)	= 13000 nM	Displacement of [3H]SCH23390 from D1-like receptor in Sprague-Dawley rat striatum	ChEMBL.	18785726

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: CHEMBL492883

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 995552