TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.605 | Formula: C32H30N4O4
H donors: 6 H acceptors: 4 LogP: 3.84 Rotable bonds: 11
Rule of 5 violations (Lipinski): 3
SMILES: O=C(Nc1ccccc1c1ccccc1)Nc1cccc(c1)CCNCC(c1ccc(c2c1ccc(=O)[nH]2)O)O
InChi: 1S/C32H30N4O4/c37-28-15-13-25(26-14-16-30(39)36-31(26)28)29(38)20-33-18-17-21-7-6-10-23(19-21)34-32(40)35-27-12-5-4-11-24(27)22-8-2-1-3-9-22/h1-16,19,29,33,37-38H,17-18,20H2,(H,36,39)(H2,34,35,40)
InChiKey: XWOZZFOEVKMVJC-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
Cavia porcellus	Beta-2 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	348 aa	19.8 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	338 aa	19.5 %
Onchocerca volvulus		Beta-2 adrenergic receptor	418 aa	352 aa	28.1 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Beta-2 adrenergic receptor	418 aa	346 aa	33.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Beta-2 adrenergic receptor	418 aa	341 aa	25.2 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Beta-2 adrenergic receptor	418 aa	366 aa	33.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Beta-2 adrenergic receptor	418 aa	366 aa	31.7 %
Onchocerca volvulus	Phospholipase d-related homolog	Beta-2 adrenergic receptor	418 aa	385 aa	22.9 %
Loa Loa (eye worm)	hypothetical protein	Beta-2 adrenergic receptor	418 aa	360 aa	23.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Beta-2 adrenergic receptor	418 aa	385 aa	33.5 %
Echinococcus multilocularis	orexin receptor type 2	Beta-2 adrenergic receptor	418 aa	370 aa	24.3 %
Echinococcus granulosus	orexin receptor type 2	Beta-2 adrenergic receptor	418 aa	370 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.0521	0.185
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0086	0.0878	0.2501
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.0641	0.2275
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	0.0561	0.7682
Trichomonas vaginalis	glutaminase, putative	0.0284	0.3512	0.5999
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0276	0.34	0.5974
Brugia malayi	jmjC domain containing protein	0.0058	0.0496	0.0899
Brugia malayi	jmjC domain containing protein	0.0058	0.0496	0.0899
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0148	0.1704	0.3048
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0297	0.3693	0.3674
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0296	0.0247
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.014	0.0498
Chlamydia trachomatis	transglycolase/transpeptidase	0.0434	0.5511	0.5488
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0024	0.0051	0.0058
Brugia malayi	Pre-SET motif family protein	0.0216	0.2609	0.4728
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0069	0.0641	0.1585
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0296	0.0247
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.0641	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0445	0.5657	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.014	0.04
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.0489	0.5587
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	0.0561	0.7682
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.006	0.0521	0.0945
Schistosoma mansoni	hypothetical protein	0.0047	0.0358	0.1018
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0256	0.0909
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0437	0.5548	0.5546
Loa Loa (eye worm)	glutaminase	0.0284	0.3512	0.6366
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0122	0.136	0.4826
Trypanosoma cruzi	cruzipain precursor, putative	0.0063	0.0561	0.7682
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Brugia malayi	glutaminase DH11.1	0.0284	0.3512	0.6366
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.0641	0.1162
Echinococcus granulosus	lysine specific demethylase 5A	0.0058	0.0496	0.1759
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.014	0.04
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.0641	0.1162
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0148	0.1704	0.1668
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.2818	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Onchocerca volvulus		0.0434	0.5517	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0204	0.2981
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.014	0.0498
Leishmania major	cathepsin L-like protease	0.0063	0.0561	0.8713
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0641	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0297	0.3693	0.6497
Schistosoma mansoni	lipoxygenase	0.0086	0.0869	0.2473
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.014	0.0498
Loa Loa (eye worm)	hypothetical protein	0.0031	0.014	0.0254
Schistosoma mansoni	glutaminase	0.0284	0.3512	1
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0147	0.1691	0.3025
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.014	0.04
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0445	0.5657	0.5656
Brugia malayi	hypothetical protein	0.0434	0.5517	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0158	0.1838	0.3188
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.0496	0.1412
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.006	0.0521	0.0909
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.2818	1
Onchocerca volvulus		0.0031	0.014	0.0254
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Plasmodium vivax	SET domain protein, putative	0.0031	0.014	1
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0768	0.9963	0.9963
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0276	0.34	0.6115
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0157	0.0285
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Mycobacterium ulcerans	glutaminase	0.0284	0.3512	0.3492
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.0521	0.0475
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0297	0.3693	0.6645
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0157	0.2228
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.014	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.0496	0.1759
Onchocerca volvulus		0.0246	0.3007	0.545
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.014	0.04
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0878	0.1592
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0296	0.4449
Schistosoma mansoni	lipoxygenase	0.0122	0.136	0.3872
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0468	0.0848
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.3007	0.5057
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.006	0.0521	0.8076
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0122	0.136	0.4826
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0304	0.3774	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0304	0.3774	0.3742
Trypanosoma cruzi	major cysteine proteinase, putative	0.0049	0.0382	0.2515
Brugia malayi	hypothetical protein	0.0232	0.2818	0.5108
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0496	0.1412
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	0.0561	0.7682
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0158	0.1838	0.1803
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Brugia malayi	Pre-SET motif family protein	0.0031	0.014	0.0254
Echinococcus granulosus	L aminoadipate semialdehyde	0.0086	0.0878	0.3116
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0768	0.9963	1
Brugia malayi	polk-prov protein	0.0032	0.0157	0.0285
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0063	0.0561	0.8713
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0024	0.0051	0.3618
Giardia lamblia	Fructose-bisphosphate aldolase	0.0304	0.3774	1
Leishmania major	cathepsin L-like protease	0.0063	0.0561	0.8713
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0496	0.1412
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0148	0.1704	0.2949
Onchocerca volvulus		0.0047	0.0358	0.0648
Trichomonas vaginalis	conserved hypothetical protein	0.0445	0.5657	1
Loa Loa (eye worm)	hypothetical protein	0.0232	0.2818	0.5108
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0445	0.5657	0.5635
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.006	0.0521	0.1484
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0296	0.1049
Leishmania major	phosphopantetheinyl transferase-like protein	0.0024	0.0051	0.0515
Onchocerca volvulus		0.0086	0.0878	0.1592
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Loa Loa (eye worm)	runx1	0.0054	0.0453	0.0822
Trypanosoma brucei	hypothetical protein, conserved	0.0024	0.0051	0.0515
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0157	0.2228
Trypanosoma brucei	unspecified product	0.0036	0.0204	0.2981
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0358	0.1018
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0641	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0296	0.4449
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0304	0.3774	1
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0296	0.1049
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.0641	0.2275
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0158	0.1838	0.329
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Echinococcus multilocularis	Protein lozenge	0.0054	0.0453	0.1609
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.0521	0.0475
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0496	0.0899
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.0641	0.1825
Leishmania major	cathepsin L-like protease	0.0063	0.0561	0.8713
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0437	0.5548	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0296	0.4449
Echinococcus granulosus	transcription factor Dp 1	0.004	0.0256	0.0909
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.0496	0.1759
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.2609	0.4728
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0086	0.0878	0.3116
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0125	0.0444
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0641	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.5517	1
Schistosoma mansoni	lozenge	0.0054	0.0453	0.1291
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0086	0.0878	0.1592
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0437	0.5548	0.9805
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.3774	0.6488
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.0521	0.185
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0024	0.0051	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0358	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0434	0.5517	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.0496	0.1759
Loa Loa (eye worm)	glutaminase 2	0.0284	0.3512	0.6366

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.7 nM	Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation	ChEMBL.	21277205
EC50 (functional)	= 5770 nM	Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect	ChEMBL.	21277205

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: CHEMBL1682219

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 1505349