TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.467 | Formula: C22H26N4O2
H donors: 0 H acceptors: 1 LogP: 2.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)CCCn1cnc2c(c1=O)cccc2
InChi: 1S/C22H26N4O2/c1-28-21-10-5-4-9-20(21)25-15-13-24(14-16-25)11-6-12-26-17-23-19-8-3-2-7-18(19)22(26)27/h2-5,7-10,17H,6,11-16H2,1H3
InChiKey: SAEHJLWUBHWWAI-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	Serotonin 2a (5-HT2a) receptor	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Serotonin 2a (5-HT2a) receptor	471 aa	435 aa	23.0 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 2a (5-HT2a) receptor	471 aa	422 aa	27.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Serotonin 2a (5-HT2a) receptor	471 aa	405 aa	25.4 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	416 aa	19.2 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	408 aa	21.8 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	417 aa	20.6 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 2a (5-HT2a) receptor	471 aa	462 aa	21.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	glucosylceramidase, putative	0.0193	0.6653	0.6626
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.3075	0.6023
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3563	0.3563
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.627	0.6239
Schistosoma mansoni	lipoxygenase	0.013	0.4222	0.8271
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.1577	0.0023
Treponema pallidum	ATP-dependent RNA helicase	0.0024	0.0081	0.5
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0024	0.0081	0.0159
Schistosoma mansoni	chromobox protein	0.0071	0.193	0.3781
Echinococcus multilocularis	serotonin receptor	0.0153	0.5105	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1127	0.1127
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.3075	0.6023
Echinococcus multilocularis	chromobox protein 1	0.0071	0.193	0.3781
Loa Loa (eye worm)	hypothetical protein	0.0123	0.3937	0.3937
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.627	0.6239
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0123	0.3937	0.3888
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.193	0.1864
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.4067	0.7966
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0062	0.1571	0.3625
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0709	0.1131
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0709	0.0634
Loa Loa (eye worm)	hypothetical protein	0.0153	0.5105	0.5105
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	1	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.013	0.4222	0.8271
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.627	0.6239
Echinococcus granulosus	biogenic amine 5HT receptor	0.0153	0.5105	1
Brugia malayi	Bromodomain containing protein	0.0039	0.0679	0.0679
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.0123	0.3937	0.3888
Onchocerca volvulus		0.0031	0.0373	0.0595
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.0123	0.3937	0.7712
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0502	0.0502
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0024	0.0081	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3685	0.3685
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.1577	0.3089
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0123	0.3937	0.3888
Loa Loa (eye worm)	RNA binding protein	0.0126	0.4067	0.4067
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.627	0.6239
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0828	0.132
Onchocerca volvulus		0.0123	0.3937	0.6279
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0024	0.0081	0.0129
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0024	0.0081	0.0159
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3685	0.3685
Brugia malayi	Heterochromatin protein 1	0.0071	0.193	0.193
Loa Loa (eye worm)	hypothetical protein	0.004	0.0709	0.0709
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0024	0.0081	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	1	1
Onchocerca volvulus		0.0123	0.3937	0.6279
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0062	0.1571	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0126	0.4067	0.7966
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0024	0.0081	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0153	0.5105	0.5105
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.3075	0.6023
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.013	0.4222	0.8271
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0278	1	1
Brugia malayi	TAR-binding protein	0.0126	0.4067	0.4067
Entamoeba histolytica	rodhanase-like domain containing protein	0.0123	0.3937	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.627	0.6239
Trichomonas vaginalis	cdc25b, putative	0.0123	0.3937	0.3888
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.1577	0.1577
Echinococcus granulosus	chromobox protein 1	0.0071	0.193	0.3781
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0709	0.0634
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0255	0.0175
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0123	0.3937	0.3888
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0051	0.01
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0051	0.01
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	1	1
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.0123	0.3937	0.7712
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0126	0.4067	0.4067
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0024	0.0081	0.5
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3563	0.3563
Trypanosoma brucei	beta lactamase	0.0062	0.1571	1
Brugia malayi	MH2 domain containing protein	0.0116	0.3685	0.3685
Entamoeba histolytica	rodhanase-like domain containing protein	0.0123	0.3937	1
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.0123	0.3937	0.7712
Echinococcus multilocularis	serotonin receptor	0.0153	0.5105	1
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.0123	0.3937	0.3888
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1127	0.1127
Onchocerca volvulus	Glucosylceramidase homolog	0.0183	0.627	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.193	0.193
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0058	0.1414	0.1414
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.4067	0.7966
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0585	0.1146
Brugia malayi	RNA binding protein	0.0126	0.4067	0.4067
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0062	0.1577	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0062	0.1577	0.364
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0585	0.1146
Brugia malayi	Rhodanese-like domain containing protein	0.0123	0.3937	0.3937
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0024	0.0081	0.0159
Entamoeba histolytica	rodhanase-like domain containing protein	0.0123	0.3937	1
Plasmodium vivax	RNA helicase-1, putative	0.0024	0.0081	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.1533	0.3002
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0153	0.5105	1
Loa Loa (eye worm)	TAR-binding protein	0.0126	0.4067	0.4067
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0081	0.0081
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.1533	0.3002
Trichomonas vaginalis	glucosylceramidase, putative	0.0193	0.6653	0.6626
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0051	0.01
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0101	0.3075	0.3075
Onchocerca volvulus		0.0123	0.3937	0.6279
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0024	0.0081	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0373	0.0373
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0255	0.0175
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0828	0.0753
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.4067	0.7966
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.4067	0.7966
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0101	0.3075	0.6023
Brugia malayi	eukaryotic initiation factor 4A	0.0024	0.0081	0.0081
Onchocerca volvulus		0.0123	0.3937	0.6279
Brugia malayi	Bromodomain containing protein	0.0077	0.2142	0.2142
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.3075	0.6023
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.627	0.6239
Schistosoma mansoni	lipoxygenase	0.0091	0.2697	0.5283
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.1577	0.3089
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0828	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0123	0.3937	0.3937
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0682	0.0682
Brugia malayi	Rhodanese-like domain containing protein	0.0123	0.3937	0.3937
Brugia malayi	PHD-finger family protein	0.0025	0.0146	0.0146
Trichomonas vaginalis	cdc25b, putative	0.0123	0.3937	0.3888
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0101	0.3075	0.3075
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.1577	0.0023
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.193	0.1864
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1127	0.1127
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0777	0.0777
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0502	0.0502
Trichomonas vaginalis	cdc25c, putative	0.0123	0.3937	0.3888
Schistosoma mansoni	chromobox protein	0.0071	0.193	0.3781
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0853	0.0853
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0062	0.1577	0.3089
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1127	0.1127
Echinococcus multilocularis	chromobox protein 1	0.0071	0.193	0.3781
Brugia malayi	chromobox protein homolog 3	0.004	0.0709	0.0709
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0024	0.0081	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.4067	0.7966
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0101	0.3075	0.6023
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0129	0.4191	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.627	0.6239
Brugia malayi	RNA recognition motif domain containing protein	0.0126	0.4067	0.4067
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0101	0.3075	0.6023
Schistosoma mansoni	bromodomain containing protein	0.0065	0.1675	0.3282
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	1	1
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0129	0.4191	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1972	0.1972
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0024	0.0081	0.5
Echinococcus granulosus	chromobox protein 1	0.0071	0.193	0.3781
Echinococcus granulosus	tar DNA binding protein	0.0126	0.4067	0.7966
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0024	0.0081	0.0159
Schistosoma mansoni	hypothetical protein	0.0035	0.0502	0.0984

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6.34	Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane	ChEMBL.	19846239
Ki (binding)	= 7	Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins	ChEMBL.	19846239

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: CHEMBL583583

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 1082392