TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.445 | Formula: C23H23N3O6
H donors: 3 H acceptors: 5 LogP: 0.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(=O)O.O=c1[nH]c2c(n1C1CCN(CC1)Cc1coc3c1cccc3)cccc2
InChi: 1S/C21H21N3O2.C2H2O4/c25-21-22-18-6-2-3-7-19(18)24(21)16-9-11-23(12-10-16)13-15-14-26-20-8-4-1-5-17(15)20;3-1(4)2(5)6/h1-8,14,16H,9-13H2,(H,22,25);(H,3,4)(H,5,6)
InChiKey: QOAQDAXVNFVKNU-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
Cavia porcellus	Sigma-1 receptor	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D4	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	ERG2 and Sigma1 receptor like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania infantum	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Candida albicans	sterol C8-C7 isomerase	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei gambiense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma brucei	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania donovani	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania major	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania mexicana	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma congolense	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Leishmania braziliensis	C-8 sterol isomerase-like protein	Get druggable targets OG5_131051	All targets in OG5_131051
Trypanosoma cruzi	C-8 sterol isomerase, putative	Get druggable targets OG5_131051	All targets in OG5_131051
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131051	All targets in OG5_131051

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	beta-lactamase	0.0116	0.0737	0.0541
Entamoeba histolytica	hypothetical protein	0.0074	0.0281	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0091	0.0467	0.0887
Onchocerca volvulus		0.0116	0.0737	1
Brugia malayi	GNS1/SUR4 family protein	0.0337	0.3141	0.7289
Mycobacterium ulcerans	esterase/lipase LipP	0.0116	0.0737	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0116	0.0737	0.1291
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0737	0.0541
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0116	0.0737	0.0541
Echinococcus multilocularis	importin subunit beta 1	0.0091	0.0467	0.0266
Toxoplasma gondii	ABC1 family protein	0.0116	0.0737	0.1805
Trypanosoma cruzi	fatty acid elongase, putative	0.0068	0.0221	0.0034
Onchocerca volvulus	Elongation of very long chain fatty acids protein homolog	0.0068	0.0221	0.3001
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0116	0.0737	0.0737
Schistosoma mansoni	hypothetical protein	0.0332	0.3087	0.3087
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0289	0.0084
Onchocerca volvulus	Elongation of very long chain fatty acids protein homolog	0.0068	0.0221	0.3001
Schistosoma mansoni	elongation of fatty acids protein 1	0.0068	0.0221	0.0221
Trypanosoma brucei	Fatty acid elongase	0.0068	0.0221	0.0034
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	0.2021	0.1852
Brugia malayi	fatty acid elongation protein 3	0.0068	0.0221	0.0513
Mycobacterium ulcerans	lipase LipD	0.0116	0.0737	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0334	0.3112	0.3112
Onchocerca volvulus		0.0068	0.0221	0.3001
Echinococcus granulosus	elongation of very long chain fatty acids	0.0068	0.0221	0.0014
Mycobacterium ulcerans	beta-lactamase	0.0116	0.0737	0.5
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1949	0.1779
Schistosoma mansoni	elongation of fatty acids protein 1	0.0068	0.0221	0.0221
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0445	0.4309	1
Brugia malayi	Hypothetical 34.1 kDa protein C40H1.4 in chromosome III	0.0068	0.0221	0.0513
Plasmodium vivax	hypothetical protein, conserved	0.0116	0.0737	0.1805
Trypanosoma cruzi	fatty acid elongase, putative	0.0068	0.0221	0.0034
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.0663	0.1538
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0663	0.0465
Brugia malayi	RNA, U transporter 1	0.0258	0.2284	0.5301
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0334	0.3112	0.2966
Trypanosoma brucei	importin beta-1 subunit, putative	0.0091	0.0467	0.0634
Toxoplasma gondii	fatty acid elongase	0.0068	0.0221	0.0047
Leishmania major	fatty acid elongase, putative	0.0337	0.3141	0.7152
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Brugia malayi	Importin beta-1 subunit	0.0091	0.0467	0.1085
Trichomonas vaginalis	D-aminoacylase, putative	0.0116	0.0737	1
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0068	0.0221	0.0014
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Plasmodium vivax	long chain polyunsaturated fatty acid elongation enzyme, putative	0.0068	0.0221	0.0047
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0334	0.3112	0.7222
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0737	0.0541
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Onchocerca volvulus		0.0116	0.0737	1
Echinococcus granulosus	elongation of very long chain fatty acids	0.0068	0.0221	0.0014
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0334	0.3112	0.2966
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0445	0.4309	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.0663	0.0465
Onchocerca volvulus		0.0116	0.0737	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0334	0.3112	0.2966
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Loa Loa (eye worm)	GNS1/SUR4 family protein	0.0068	0.0221	0.0014
Brugia malayi	beta-lactamase family protein	0.0116	0.0737	0.171
Brugia malayi	fatty acid elongation protein 3	0.0068	0.0221	0.0513
Leishmania major	importin beta-1 subunit, putative	0.0074	0.0281	0.018
Onchocerca volvulus		0.0093	0.0494	0.6701
Schistosoma mansoni	hypothetical protein	0.0074	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0737	0.0541
Echinococcus multilocularis	geminin	0.0332	0.3087	0.294
Echinococcus multilocularis	snurportin 1	0.0969	1	1
Toxoplasma gondii	GNS1/SUR4 family protein	0.0337	0.3141	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0334	0.3112	0.2966
Leishmania major	hypothetical protein, conserved	0.0116	0.0737	0.1291
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0074	0.0281	0.018
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0074	0.0281	0.1393
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0068	0.0221	0.0014
Echinococcus granulosus	lysosomal alpha glucosidase	0.0161	0.1231	0.1046
Onchocerca volvulus		0.0068	0.0221	0.3001
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0067	0.0207	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0737	0.0541
Mycobacterium leprae	conserved hypothetical protein	0.0116	0.0737	0.5
Plasmodium vivax	elongation of very long chain fatty acids protein 3, putative	0.0068	0.0221	0.0047
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0988	0.0988
Onchocerca volvulus	Elongation of very long chain fatty acids protein 5 homolog	0.0068	0.0221	0.3001
Trypanosoma cruzi	fatty acid elongase, putative	0.0068	0.0221	0.0034
Plasmodium falciparum	fatty acid elongation protein, GNS1/SUR4 family, putative	0.0337	0.3141	1
Echinococcus granulosus	geminin	0.0332	0.3087	0.294
Trypanosoma cruzi	fatty acid elongase, putative	0.0068	0.0221	0.0034
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0445	0.4309	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0116	0.0737	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0467	0.0266
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0969	1	1
Loa Loa (eye worm)	ELO-9 protein	0.0068	0.0221	0.0014
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0334	0.3112	0.3112
Schistosoma mansoni	ran	0.0067	0.0207	0.0207
Schistosoma mansoni	alpha-glucosidase	0.0139	0.0988	0.0988
Plasmodium falciparum	importin beta, putative	0.0091	0.0467	0.0887
Trichomonas vaginalis	penicillin-binding protein, putative	0.0116	0.0737	1
Trypanosoma brucei	Fatty acid elongase	0.0068	0.0221	0.0034
Trichomonas vaginalis	importin beta-1, putative	0.0074	0.0281	0.1393
Leishmania major	fatty acid elongase, putative	0.0337	0.3141	0.7152
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Schistosoma mansoni	ran	0.0067	0.0207	0.0207
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Trypanosoma brucei	importin beta-1 subunit, putative	0.0091	0.0467	0.0634
Echinococcus granulosus	survival motor neuron protein 1	0.0234	0.2021	0.1852
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0737	0.0541
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1231	0.1046
Trypanosoma cruzi	fatty acid elongase, putative	0.0337	0.3141	0.7152
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0161	0.1231	0.2857
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Plasmodium falciparum	long chain polyunsaturated fatty acid elongation enzyme, putative	0.0068	0.0221	0.0047
Trichomonas vaginalis	penicillin-binding protein, putative	0.0116	0.0737	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0161	0.1231	0.1046
Echinococcus multilocularis	elongation of very long chain fatty acids	0.0068	0.0221	0.0014
Toxoplasma gondii	integral membrane protein, GNS1/SUR4 family protein, putative	0.0337	0.3141	1
Brugia malayi	Fatty acid elongation protein 3	0.0337	0.3141	0.7289
Leishmania major	fatty acid elongase, putative	0.0337	0.3141	0.7152
Brugia malayi	GNS1/SUR4 family protein	0.0068	0.0221	0.0513
Schistosoma mansoni	hypothetical protein	0.0969	1	1
Trypanosoma cruzi	fatty acid elongase, putative	0.0337	0.3141	0.7152
Brugia malayi	fatty acid elongation protein 3	0.0068	0.0221	0.0513
Trypanosoma cruzi	fatty acid elongase, putative	0.0337	0.3141	0.7152
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0221	0.0014
Trypanosoma cruzi	hypothetical protein, conserved	0.0116	0.0737	0.1291
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0116	0.0737	0.5
Leishmania major	C-8 sterol isomerase-like protein	0.0445	0.4309	1
Brugia malayi	fatty acid elongation protein 3	0.0068	0.0221	0.0513
Trypanosoma cruzi	hypothetical protein, conserved	0.0116	0.0737	0.1291
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0074	0.0281	0.1393
Mycobacterium ulcerans	hypothetical protein	0.0116	0.0737	0.5
Plasmodium vivax	GNS1/SUR4 domain containing protein	0.0337	0.3141	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0116	0.0737	0.171
Trypanosoma brucei	elongation of very long chain fatty acids protein, putative	0.0068	0.0221	0.0034
Trypanosoma cruzi	fatty acid elongase, putative	0.0068	0.0221	0.0034
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.0663	0.1538
Trypanosoma brucei	Fatty acid elongase	0.0337	0.3141	0.7152
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0337	0.3141	0.2995
Schistosoma mansoni	fatty acid acyl transferase-related	0.0068	0.0221	0.0221
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.0289	0.0671
Trichomonas vaginalis	D-aminoacylase, putative	0.0116	0.0737	1
Trypanosoma cruzi	fatty acid elongase, putative	0.0337	0.3141	0.7152
Leishmania major	long chain polyunsaturated fatty acid elongation enzyme-like protein	0.0068	0.0221	0.0034
Trypanosoma cruzi	fatty acid elongase, putative	0.0068	0.0221	0.0034
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0334	0.3112	0.3112
Schistosoma mansoni	importin beta-1	0.0091	0.0467	0.0467
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0737	0.0541
Mycobacterium leprae	Probable lipase LipE	0.0116	0.0737	0.5
Echinococcus granulosus	importin subunit beta 1	0.0091	0.0467	0.0266
Brugia malayi	beta-lactamase family protein	0.0116	0.0737	0.171
Echinococcus multilocularis	elongation of very long chain fatty acids	0.0068	0.0221	0.0014
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Trichomonas vaginalis	esterase, putative	0.0116	0.0737	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.2021	0.1852
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0161	0.1231	0.1046
Trypanosoma brucei	Long chain fatty acyl elongase	0.0068	0.0221	0.0034
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0068	0.0221	0.0014
Leishmania major	fatty acid elongase, putative	0.0068	0.0221	0.0034
Brugia malayi	beta-lactamase	0.0116	0.0737	0.171
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0334	0.3112	0.2966
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0116	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0445	0.4309	0.4188
Schistosoma mansoni	elongation of fatty acids protein 1	0.0068	0.0221	0.0221
Schistosoma mansoni	elongation of fatty acids protein 1	0.0068	0.0221	0.0221
Schistosoma mansoni	hypothetical protein	0.0332	0.3087	0.3087
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0738	0.7498	1
Plasmodium falciparum	long chain fatty acid elongation enzyme, putative	0.0337	0.3141	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0116	0.0737	0.0541
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0067	0.0207	0.5
Plasmodium vivax	importin-beta 2, putative	0.0091	0.0467	0.0887
Trichomonas vaginalis	D-aminoacylase, putative	0.0116	0.0737	1
Brugia malayi	hypothetical protein	0.0234	0.2021	0.469
Loa Loa (eye worm)	GNS1/SUR4 family protein	0.0337	0.3141	0.2995

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3 nM	Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting	ChEMBL.	20542439
Ki (binding)	= 13.6 nM	Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cells after 60 mins by gamma counting	ChEMBL.	20542439
Ki (binding)	= 163 nM	Displacement of [125I]ABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting	ChEMBL.	20542439
Ki (binding)	= 1779 nM	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting	ChEMBL.	20542439

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: CHEMBL1172214

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 1138043