TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.306 | Formula: C20H23Cl2NO5
H donors: 3 H acceptors: 3 LogP: 3.25 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCC(NCC(COc1cccc2c1oc1cc(Cl)ccc1c2=O)O)(C)C.Cl
InChi: 1S/C20H22ClNO5.ClH/c1-20(2,11-23)22-9-13(24)10-26-16-5-3-4-15-18(25)14-7-6-12(21)8-17(14)27-19(15)16;/h3-8,13,22-24H,9-11H2,1-2H3;1H
InChiKey: COULJSFWDXHWIY-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
Rattus norvegicus	Beta-1 adrenergic 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
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0238	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0305	0.3753	0.4455
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0124	0.1398	0.278
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.1088	0.1109
Plasmodium vivax	pyruvate kinase, putative	0.0032	0.0205	0.8599
Onchocerca volvulus	Serine\/threonine kinase homolog	0.01	0.1088	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0238	0.1702
Onchocerca volvulus		0.0035	0.0238	0.0377
Mycobacterium ulcerans	lipase LipD	0.0035	0.0238	0.0083
Toxoplasma gondii	pyruvate kinase PyK1	0.0032	0.0205	0.1464
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0423	0.0812
Brugia malayi	serine/threonine-protein kinase plk-2	0.01	0.1088	0.3278
Trypanosoma cruzi	polo-like protein kinase, putative	0.01	0.1088	0.1109
Echinococcus granulosus	pyruvate kinase	0.0032	0.0205	0.0407
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0238	0.0124
Toxoplasma gondii	aldehyde dehydrogenase	0.0124	0.1398	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0238	0.0569
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.0205	0.0451
Brugia malayi	beta-lactamase family protein	0.0035	0.0238	0.0124
Mycobacterium ulcerans	hypothetical protein	0.0339	0.4202	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0644	0.8171	1
Brugia malayi	beta-lactamase	0.0035	0.0238	0.0124
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0423	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0238	0.0569
Giardia lamblia	Pyruvate kinase	0.0032	0.0205	0.1881
Leishmania major	mitochondrial DNA polymerase beta	0.0644	0.8171	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.01	0.1088	0.3581
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0238	0.0377
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.01	0.1088	0.2163
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0238	0.0042
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0238	0.0042
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0238	0.0083
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0644	0.8171	1
Echinococcus granulosus	pyruvate kinase	0.0032	0.0205	0.0407
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.01	0.1088	0.1088
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0238	0.0042
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0339	0.4202	1
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.0429	0.2547
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.1398	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0238	0.0083
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.1088	0.7782
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0238	0.0377
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.1398	0.2985
Trichomonas vaginalis	esterase, putative	0.0035	0.0238	0.0377
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0238	0.0377
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0238	0.0083
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0423	0.0423
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0238	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.1398	0.2985
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0238	0.0083
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0238	0.0083
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0423	0.0423
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0239	0.2898	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0238	0.0377
Trypanosoma brucei	polo-like protein kinase	0.01	0.1088	0.1109
Chlamydia trachomatis	pyruvate kinase	0.0032	0.0205	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0124	0.1398	0.1498
Entamoeba histolytica	serine/threonine protein kinase, putative	0.01	0.1088	1
Toxoplasma gondii	hypothetical protein	0.0104	0.1137	0.8135
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1088	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0238	0.0124
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1088	1
Brugia malayi	follicle stimulating hormone receptor	0.0239	0.2898	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0238	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0205	0.0451
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0238	0.0473
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1088	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0091	0.0964	0.0953
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0238	0.0569
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0423	0.1226
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0238	0.0569
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0305	0.3753	0.4455
Schistosoma mansoni	kinase	0.0051	0.0447	0.3196
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0238	0.0569
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0238	0.0083
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.1398	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0091	0.0964	0.0953
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.1398	0.2985
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0644	0.8171	1
Onchocerca volvulus		0.0035	0.0238	0.0377
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0423	0.3029
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0238	0.0238
Onchocerca volvulus		0.0035	0.0238	0.0377
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0305	0.3753	0.4455
Giardia lamblia	Kinase, PLK	0.01	0.1088	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0238	0.0083
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0238	0.0083
Schistosoma mansoni	pyruvate kinase	0.0032	0.0205	0.1464
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1088	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0238	0.0083
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0124	0.1398	0.1398
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0238	0.0083
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.0205	0.0451
Trichomonas vaginalis	CAMK family protein kinase	0.005	0.0429	0.2547
Echinococcus multilocularis	pyruvate kinase	0.0032	0.0205	0.0205
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0423	0.3029
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1088	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0238	0.0042
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0124	0.1398	0.2985
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1088	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0238	0.1702
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0238	0.0083
Schistosoma mansoni	pyruvate kinase	0.0032	0.0205	0.1464
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0091	0.0964	0.0953
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.01	0.1088	0.1109
Echinococcus granulosus	FTZ F1 alpha	0.0403	0.5027	1
Echinococcus multilocularis	pyruvate kinase	0.0032	0.0205	0.0205
Toxoplasma gondii	ABC1 family protein	0.0035	0.0238	0.1702
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0238	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0238	0.0569
Echinococcus multilocularis	pyruvate kinase	0.0025	0.0116	0.0116
Trichomonas vaginalis	CAMK family protein kinase	0.01	0.1088	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0238	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0238	0.0569
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0423	0.3029
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0238	0.0083
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.2682	0.6198
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.011	0.1221	0.1277
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.0205	0.0451
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0238	0.0377
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0091	0.0964	0.0953
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0423	0.0842
Plasmodium falciparum	pyruvate kinase	0.0032	0.0205	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0238	0.0569

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Anticonvulsant activity in CF1 mouse assessed as inhibition of subcutaneous pentylenetetrazole-induced seizures	ChEMBL.	19131251
Activity (functional)		Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 100 mg/kg, ip after 4 hrs	ChEMBL.	19131251
Activity (ADMET)		Neurotoxicity in CF1 mouse at 300 mg/kg, ip after 4 hrs by rotarod test	ChEMBL.	19131251
Activity (ADMET)		Neurotoxicity in CF1 mouse at 30 mg/kg, ip after 4 hrs by rotarod test	ChEMBL.	19131251
Activity (functional)		Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 30 mg/kg, ip after 0.5 hrs	ChEMBL.	19131251
Activity (functional)		Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 300 mg/kg, ip after 0.5 hrs	ChEMBL.	19131251
Activity (functional)		Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 300 mg/kg, ip after 4 hrs	ChEMBL.	19131251
Activity (ADMET)		Neurotoxicity in CF1 mouse at 300 mg/kg, ip after 0.5 hrs by rotarod test	ChEMBL.	19131251
Activity (functional)		Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 100 mg/kg, ip after 0.5 hrs	ChEMBL.	19131251
Activity (functional)		Anticonvulsant activity in CF1 mouse assessed as inhibition of maximal electroshock-induced seizures at 30 mg/kg, ip after 4 hrs	ChEMBL.	19131251
Ki (binding)	= 0.011 uM	Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting	ChEMBL.	19131251

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: CHEMBL520600

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1020324