TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 509.734 | Formula: C21H18BrClN2O6
H donors: 2 H acceptors: 3 LogP: 4.08 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: BrCCOc1oc(=O)c2c(c1Cl)ccc(c2)NC(=O)[C@H](OC(=O)Nc1ccccc1)C
InChi: 1S/C21H18BrClN2O6/c1-12(30-21(28)25-13-5-3-2-4-6-13)18(26)24-14-7-8-15-16(11-14)19(27)31-20(17(15)23)29-10-9-22/h2-8,11-12H,9-10H2,1H3,(H,24,26)(H,25,28)/t12-/m1/s1
InChiKey: VOIQWVHTMKOBBL-GFCCVEGCSA-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
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0695	0.3099	0.3099
Onchocerca volvulus		0.0695	0.3099	1
Schistosoma mansoni	nAChR subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	neuronal acetylcholine receptor protein	0.0325	0.1392	0.1392
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Brugia malayi	hypothetical protein	0.0325	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.2188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0695	0.3099	0.3099
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Echinococcus multilocularis	nAChR subunit	0.0695	0.3099	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0695	0.3099	1
Onchocerca volvulus		0.0369	0.1595	0.5148
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0695	0.3099	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0325	0.1392	0.1392
Schistosoma mansoni	hypothetical protein	0.0173	0.0688	0.1723
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0695	0.3099	0.3099
Brugia malayi	Cation transporter family protein	0.0695	0.3099	0.3099
Brugia malayi	Cation transporter family protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0695	0.3099	0.3099
Onchocerca volvulus		0.0695	0.3099	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0695	0.3099	0.3099
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0369	0.1595	0.1595
Brugia malayi	Acetylcholine receptor protein, alpha-like chain 1 precursor	0.0325	0.1392	0.1392
Onchocerca volvulus		0.0369	0.1595	0.5148
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0652	0.2903	0.5
Entamoeba histolytica	hypothetical protein	0.0369	0.1595	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0369	0.1595	0.1595
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Loa Loa (eye worm)	acetylcholine receptor protein	0.0325	0.1392	0.1392
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0695	0.3099	1
Onchocerca volvulus	Putative nachr subunit	0.0695	0.3099	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0695	0.3099	0.3099
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	0.0652	0.2903	0.9368
Brugia malayi	Cation transporter family protein	0.0695	0.3099	0.3099
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0695	0.3099	0.3099
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0652	0.2903	0.2903
Onchocerca volvulus		0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0325	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Schistosoma mansoni	nAChR subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.1338	0.6075	0.6075
Schistosoma mansoni	nAChR subunit	0.0695	0.3099	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.1862	0.8496	0.8496
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0695	0.3099	0.3099
Schistosoma mansoni	neurotransmitter gated ion channel	0.0325	0.1392	0.4139
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0369	0.1595	0.4838
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0369	0.1595	0.4838
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0695	0.3099	1
Schistosoma mansoni	family S10 unassigned peptidase (S10 family)	0.0652	0.2903	0.9328
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0695	0.3099	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0325	0.1392	0.1392
Brugia malayi	hypothetical protein	0.0325	0.1392	0.1392
Schistosoma mansoni	nAChR subunit	0.0695	0.3099	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0	0.5
Schistosoma mansoni	nAChR subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0325	0.1392	0.1392
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0369	0.1595	0.1595
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0	0.5
Brugia malayi	Neuronal acetylcholine receptor protein, alpha-2 chain precursor	0.0325	0.1392	0.1392
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0695	0.3099	0.3099
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0695	0.3099	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0695	0.3099	0.3099
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Onchocerca volvulus		0.0325	0.1392	0.4491
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0695	0.3099	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Echinococcus granulosus	glycine receptor subunit beta	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0695	0.3099	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0369	0.1595	0.1595
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0652	0.2903	0.5
Brugia malayi	hypothetical protein	0.0325	0.1392	0.1392
Schistosoma mansoni	neurotransmitter gated ion channel	0.0369	0.1595	0.4838
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0325	0.1392	0.2919
Echinococcus granulosus	nAChR subunit	0.0369	0.1595	0.3764
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0652	0.2903	0.5
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0695	0.3099	0.3099
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Onchocerca volvulus		0.0695	0.3099	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0695	0.3099	0.3099
Schistosoma mansoni	neurotransmitter gated ion channel	0.0325	0.1392	0.4139
Loa Loa (eye worm)	ACC-1 protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.0588	0.2605	0.7952
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0695	0.3099	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0	0.5
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.1595	0.1595
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Schistosoma mansoni	nAChR subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0695	0.3099	1
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.0588	0.2605	0.7952
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	0.0652	0.2903	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0695	0.3099	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0695	0.3099	1
Brugia malayi	Serine carboxypeptidase F41C3.5 precursor	0.0652	0.2903	0.2903
Echinococcus multilocularis	nAChR subunit	0.0369	0.1595	0.3764
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0695	0.3099	0.3099
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0695	0.3099	1
Echinococcus granulosus	glycine receptor subunit beta	0.0695	0.3099	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0695	0.3099	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0695	0.3099	0.3099
Echinococcus granulosus	lysosomal protective protein	0.0652	0.2903	0.9188
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0325	0.1392	0.1392
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0695	0.3099	0.3099
Schistosoma mansoni	hypothetical protein	0.0173	0.0688	0.1723
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0	0.5
Schistosoma mansoni	acetylcholine receptor-related	0.0325	0.1392	0.4139
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0695	0.3099	0.3099
Schistosoma mansoni	nAChR subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Brugia malayi	hypothetical protein	0.0325	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0695	0.3099	0.3099
Onchocerca volvulus		0.0325	0.1392	0.4491
Loa Loa (eye worm)	GABA receptor subunit	0.0369	0.1595	0.1595
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0695	0.3099	0.3099
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0325	0.1392	0.2919
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.0652	0.2903	0.5
Mycobacterium ulcerans	hypothetical protein	0.0024	0	0.5
Schistosoma mansoni	nAChR subunit	0.0325	0.1392	0.4139
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Onchocerca volvulus		0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Plasmodium vivax	tryptophan-rich antigen (Pv-fam-a)	0.0567	0.2511	0.5
Onchocerca volvulus		0.0325	0.1392	0.4491
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0695	0.3099	1
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0652	0.2903	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0695	0.3099	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1392	0.1392
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0695	0.3099	1
Echinococcus multilocularis	lysosomal protective protein	0.0652	0.2903	0.9188
Schistosoma mansoni	family S10 non-peptidase homologue (S10 family)	0.0652	0.2903	0.9328
Echinococcus granulosus	nAChR subunit	0.0695	0.3099	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0	0.5
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0695	0.3099	1
Schistosoma mansoni	acetylcholine receptor subunit beta	0.0325	0.1392	0.4139
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Schistosoma mansoni	nAChR subunit	0.0325	0.1392	0.4139
Onchocerca volvulus		0.0695	0.3099	1
Echinococcus multilocularis	gamma aminobutyric acid receptor subunit	0.0325	0.1392	0.2919
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.0652	0.2903	0.5
Loa Loa (eye worm)	LGC-31 protein	0.0695	0.3099	0.3099
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0695	0.3099	0.3099
Loa Loa (eye worm)	ACC-1 protein	0.0695	0.3099	0.3099
Brugia malayi	excitatory GABA receptor EXP-1A	0.0695	0.3099	0.3099
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0695	0.3099	0.3099
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit type	0.0325	0.1392	0.2919
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0695	0.3099	0.3099
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.0652	0.2903	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0695	0.3099	1
Brugia malayi	hypothetical protein	0.0325	0.1392	0.1392
Echinococcus granulosus	gamma aminobutyric acid receptor subunit	0.0325	0.1392	0.2919

Activities

Activity type	Activity value	Assay description	Source	Reference
K obs / 1 (binding)	= 13 M-1 s-1	The second order inactivation rate constant expressed as inhibition of porcine pancreatic elastase (PPE).Inhibitor concentrations were 0.04-2.0 microM.	ChEMBL.	7853347
K obs / 1 (binding)	= 69 M-1 s-1	The second order inactivation rate constant was expressed as inhibition of chymotrypsin (ChT). Inhibitor concentrations were 1.7-58 microM.	ChEMBL.	7853347
K obs / 1 (binding)	= 140000 M-1 s-1	The second order inactivation rate constant expressed as inhibition of human leukocyte elastase(HLE).Inhibitor concentrations were 0.07-710 microM.	ChEMBL.	7853347

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: CHEMBL3085278

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 1818920