TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.88 | Formula: C22H23ClN2O7
H donors: 5 H acceptors: 7 LogP: 3.19 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1Cc1c(C2=O)c(O)c2c(c1C)cccc2O)O)O)C.Cl
InChi: 1S/C22H22N2O7.ClH/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28;/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30);1H/t11-,16-,22-;/m0./s1
InChiKey: XBSQEFHDCDFNJU-WPJNXPDPSA-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

No curated genes were found associated with this compound

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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0337	0.0398
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0025	0.0042	0.2889
Loa Loa (eye worm)	von Willebrand factor type A domain-containing protein	0.0022	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0337	0.0398
Echinococcus granulosus	integrin alpha ps	0.0214	0.1993	0.2451
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0072	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0146	0.0161
Trichomonas vaginalis	ran, putative	0.0025	0.0042	0.01
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0025	0.0042	0.0042
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0072	1
Echinococcus multilocularis	integrin alpha ps	0.0447	0.4389	0.5423
Schistosoma mansoni	importin beta-1	0.0034	0.0134	0.0146
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0072	1
Entamoeba histolytica	hypothetical protein	0.0027	0.0068	0.9298
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0072	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0146	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Trypanosoma brucei	importin beta-1 subunit, putative	0.0034	0.0134	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0072	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0146	0.0161
Plasmodium falciparum	thrombospondin-related anonymous protein	0.0022	0.0016	0.1197
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0337	0.0445
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0072	1
Loa Loa (eye worm)	hypothetical protein	0.0275	0.2619	0.2619
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0025	0.0042	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Schistosoma mansoni	ran	0.0025	0.0042	0.0032
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0386	0.0386
Plasmodium vivax	SET domain protein, putative	0.0035	0.0146	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0072	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0197	0.0197
Treponema pallidum	76K protein	0.0022	0.0016	0.5
Loa Loa (eye worm)	hypothetical protein	0.0484	0.4772	0.4772
Schistosoma mansoni	hypothetical protein	0.0214	0.1993	0.2451
Echinococcus multilocularis	integrin alpha 3	0.0489	0.4825	0.5963
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0072	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0072	1
Brugia malayi	RNA, U transporter 1	0.0096	0.0773	0.105
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0028	0.0072	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Plasmodium vivax	thrombospondin-related anonymous protein	0.0022	0.0016	0.1096
Loa Loa (eye worm)	CUTiclin-Like family member	0.0022	0.0016	0.0016
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0025	0.0042	0.0032
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0146	0.0161
Treponema pallidum	hypothetical protein	0.0022	0.0016	0.5
Plasmodium falciparum	von Willebrand factor A domain-related protein	0.0022	0.0016	0.1197
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0072	0.0078
Entamoeba histolytica	Ran family GTPase	0.0025	0.0042	0.4667
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0025	0.0042	0.2014
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0072	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0386	0.0514
Plasmodium vivax	circumsporozoite- and TRAP-related protein, putative	0.0022	0.0016	0.1096
Entamoeba histolytica	acyl-coA synthetase, putative	0.0028	0.0072	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0337	0.0398
Echinococcus multilocularis	integrin alpha ps	0.0214	0.1993	0.2451
Onchocerca volvulus		0.0028	0.0072	0.0214
Schistosoma mansoni	microtubule-associated protein tau	0.0806	0.8081	1
Schistosoma mansoni	integrin alpha-ps	0.0447	0.4389	0.5423
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0386	0.0386
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0068	0.8684
Plasmodium falciparum	importin beta, putative	0.0034	0.0134	1
Plasmodium vivax	von Willebrand factor A domain-related protein, putative	0.0022	0.0016	0.1096
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0146	0.0161
Echinococcus multilocularis	integrin alpha ps	0.0447	0.4389	0.5423
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0025	0.0042	0.3154
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0072	1
Plasmodium vivax	importin-beta 2, putative	0.0034	0.0134	0.9162
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0146	0.0161
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0337	0.0398
Loa Loa (eye worm)	CUTiclin family member	0.0022	0.0016	0.0016
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.2288	0.2288
Echinococcus multilocularis	microtubule associated protein 2	0.0806	0.8081	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Onchocerca volvulus		0.0035	0.0146	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0508	0.5015	0.5015
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0068	0.0199
Schistosoma mansoni	hypothetical protein	0.0359	0.3487	0.4303
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0072	1
Echinococcus granulosus	integrin alpha 3	0.0489	0.4825	0.5963
Toxoplasma gondii	HEAT repeat-containing protein	0.0034	0.0134	0.9059
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0025	0.0042	0.0032
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0072	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0072	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0072	1
Plasmodium vivax	hypothetical protein, conserved	0.0022	0.0016	0.1096
Loa Loa (eye worm)	hypothetical protein	0.0233	0.2183	0.2183
Onchocerca volvulus		0.0277	0.2634	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0072	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0068	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Echinococcus multilocularis	snurportin 1	0.0359	0.3487	0.4303
Schistosoma mansoni	hypothetical protein	0.004	0.0197	0.0224
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0072	0.0078
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0337	0.0398
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0146	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0133	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0146	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Schistosoma mansoni	integrin alpha-ps	0.0233	0.2183	0.2687
Echinococcus granulosus	microtubule associated protein 2	0.0806	0.8081	1
Brugia malayi	Pre-SET motif family protein	0.0243	0.2288	0.3154
Plasmodium falciparum	circumsporozoite- and TRAP-related protein	0.0022	0.0016	0.1197
Echinococcus granulosus	integrin alpha ps	0.0447	0.4389	0.5423
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.2634	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0068	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0034	0.0134	1
Brugia malayi	Importin beta-1 subunit	0.0034	0.0134	0.0163
Plasmodium vivax	dynein-related AAA-type ATPase, putative	0.0022	0.0016	0.1096
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0134	0.0134
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0337	0.0398
Schistosoma mansoni	ran	0.0025	0.0042	0.0032
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0146	0.0161
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0484	0.4772	0.6602
Echinococcus granulosus	snurportin 1	0.0359	0.3487	0.4303
Loa Loa (eye worm)	hypothetical protein	0.0214	0.1993	0.1993
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0072	0.0072
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0025	0.0042	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0337	0.0337
Brugia malayi	Integrin alpha pat-2 precursor	0.0722	0.7221	1
Onchocerca volvulus		0.0219	0.2037	0.7721
Echinococcus multilocularis	importin subunit beta 1	0.0034	0.0134	0.0146
Brugia malayi	Pre-SET motif family protein	0.0035	0.0146	0.018
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0068	0.0199
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0337	0.0398
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0359	0.3487	0.3487
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0016	0.0016
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0197	0.0251
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0072	0.0078
Loa Loa (eye worm)	von Willebrand factor domain-containing protein	0.0022	0.0016	0.0016
Echinococcus granulosus	importin subunit beta 1	0.0034	0.0134	0.0146
Schistosoma mansoni	integrin alpha	0.0722	0.7221	0.8934
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0386	0.0514

Activities

No activities found for this compound.

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: CHEMBL1950578

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 1596271