TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.654 | Formula: C32H37N3O3
H donors: 1 H acceptors: 2 LogP: 4.41 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: N[C@@H](C(=O)N1CCN(CC1)CCCOc1ccc(cc1)C(=O)C1CC1)Cc1ccc(cc1)c1ccccc1
InChi: 1S/C32H37N3O3/c33-30(23-24-7-9-26(10-8-24)25-5-2-1-3-6-25)32(37)35-20-18-34(19-21-35)17-4-22-38-29-15-13-28(14-16-29)31(36)27-11-12-27/h1-3,5-10,13-16,27,30H,4,11-12,17-23,33H2/t30-/m1/s1
InChiKey: IYDTWLIGTRMAPG-SSEXGKCCSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Histamine H3 receptor	Starlite/ChEMBL	References
Homo sapiens	histamine receptor H1	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
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1392	1	1
Echinococcus granulosus	geminin	0.017	0.1019	0.0983
Entamoeba histolytica	hypothetical protein	0.0073	0.0302	1
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0075	0.0036
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1086	0.6023
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0209	0.017
Loa Loa (eye worm)	runx1	0.0057	0.0189	0.0189
Schistosoma mansoni	hypothetical protein	0.0105	0.0537	0.0499
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.01	0.0061
Brugia malayi	latrophilin 2 splice variant baaae	0.0105	0.0537	0.0499
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1776	1
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0118	0.0079
Trichomonas vaginalis	glucosylceramidase, putative	0.0189	0.1157	0.6431
Schistosoma mansoni	hypothetical protein	0.0048	0.0124	0.0084
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.0296	0.1474
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0532	0.368	1
Entamoeba histolytica	hypothetical protein	0.0073	0.0302	1
Echinococcus granulosus	chromobox protein 1	0.0072	0.0296	0.0257
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0124	0.0084
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0124	0.0084
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0153	0.0893	0.0857
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0064	0.0138
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.01	0.0061
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0094	0.0463	0.0424
Schistosoma mansoni	hypothetical protein	0.0048	0.0124	0.0084
Echinococcus multilocularis	chromobox protein 1	0.0072	0.0296	0.0257
Echinococcus granulosus	chromobox protein 1	0.0072	0.0296	0.0257
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0153	0.0893	0.0893
Loa Loa (eye worm)	hypothetical protein	0.004	0.0064	0.0064
Schistosoma mansoni	hypothetical protein	0.0048	0.0124	0.0084
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1086	0.6023
Brugia malayi	hypothetical protein	0.0234	0.1485	0.1451
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.0302	0.0263
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0064	0.0205
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1086	0.6023
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.0224	0.0224
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.01	0.0061
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0209	0.017
Onchocerca volvulus		0.0048	0.0118	0.0379
Echinococcus granulosus	GPCR family 2	0.0048	0.0124	0.0084
Echinococcus multilocularis	Protein lozenge	0.0057	0.0189	0.015
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1086	0.6023
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1776	1
Entamoeba histolytica	hypothetical protein	0.0073	0.0302	1
Brugia malayi	Dihydrofolate reductase	0.1392	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0532	0.368	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1086	0.6023
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0124	0.0084
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0118	0.0079
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0086	0.0267
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0157	0.0919	0.0882
Schistosoma mansoni	chromobox protein	0.0072	0.0296	0.0257
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	0.1485	0.1451
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0261	0.0261
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0086	0.0267
Loa Loa (eye worm)	heterochromatin protein 1	0.0072	0.0296	0.0296
Loa Loa (eye worm)	dihydrofolate reductase	0.1392	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1776	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0209	0.017
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0532	0.368	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0157	0.0919	0.0882
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0209	0.017
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1086	0.6023
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0124	0.0124
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.01	0.0061
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.01	0.0061
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1776	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1392	1	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1776	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.01	0.0061
Brugia malayi	hypothetical protein	0.0456	0.3123	0.3096
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0532	0.368	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0094	0.0463	0.0424
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0075	0.0036
Brugia malayi	jmjC domain containing protein	0.0157	0.0919	0.0882
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0086	0.0277
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.0302	0.0263
Echinococcus granulosus	dihydrofolate reductase	0.1392	1	1
Brugia malayi	hypothetical protein	0.0073	0.0302	0.0263
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0532	0.368	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0209	0.0464
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0273	0.1776	0.1743
Onchocerca volvulus		0.0456	0.3123	1
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.0296	0.1474
Loa Loa (eye worm)	ICD-1 protein	0.0037	0.004	0.004
Entamoeba histolytica	hypothetical protein	0.0073	0.0302	1
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0124	0.0084
Schistosoma mansoni	chromobox protein	0.0072	0.0296	0.0257
Brugia malayi	hypothetical protein	0.0156	0.0913	0.0876
Brugia malayi	chromobox protein homolog 3	0.004	0.0064	0.0024
Echinococcus multilocularis	chromobox protein 1	0.0072	0.0296	0.0257
Brugia malayi	jmjC domain containing protein	0.0094	0.0463	0.0424
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1392	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.01	0.01
Schistosoma mansoni	hypothetical protein	0.0048	0.0124	0.0084
Echinococcus multilocularis	dihydrofolate reductase	0.1392	1	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0893	0.0893
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1086	0.6023
Trichomonas vaginalis	glucosylceramidase, putative	0.0273	0.1776	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0094	0.0463	0.0424
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0124	0.0084
Onchocerca volvulus		0.0156	0.0913	0.2922
Trichomonas vaginalis	glucosylceramidase, putative	0.0189	0.1157	0.6431
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0532	0.368	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0124	0.0124
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0209	0.0464
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.01	0.0061
Echinococcus multilocularis	geminin	0.017	0.1019	0.0983
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0064	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0537	0.0537
Schistosoma mansoni	dihydrofolate reductase	0.1392	1	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.1485	0.1485
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0273	0.1776	0.1776
Schistosoma mansoni	hypothetical protein	0.0073	0.0302	0.0263
Chlamydia trachomatis	dihydrofolate reductase	0.1392	1	0.5
Onchocerca volvulus	Glucosylceramidase homolog	0.0179	0.1086	0.3476
Loa Loa (eye worm)	hypothetical protein	0.0456	0.3123	0.3123
Schistosoma mansoni	hypothetical protein	0.017	0.1019	0.0983
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0153	0.0893	0.0857
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0124	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0456	0.3123	0.3123
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0124	0.0084
Schistosoma mansoni	jumonji domain containing protein	0.0136	0.077	0.0733
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0858	0.6074	0.6058
Brugia malayi	Heterochromatin protein 1	0.0072	0.0296	0.0257
Schistosoma mansoni	hypothetical protein	0.0048	0.0118	0.0079
Echinococcus granulosus	survival motor neuron protein 1	0.0234	0.1485	0.1451
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.01	0.0061
Schistosoma mansoni	lozenge	0.0057	0.0189	0.015
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.0302	0.0263
Loa Loa (eye worm)	jmjC domain-containing protein	0.0094	0.0463	0.0463
Echinococcus granulosus	lysine specific demethylase 5A	0.0094	0.0463	0.0424
Schistosoma mansoni	hypothetical protein	0.017	0.1019	0.0983

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -6.88	Binding affinity towards Histamine H3 receptor of rat cortical membranes.	ChEMBL.	12113836
Ki (binding)	= -4.92	Binding affinity towards Histamine H1 receptor of human membranes.	ChEMBL.	12113836
Ki (binding)	= -4.69	Binding affinity towards Histamine H2 receptor from human membranes	ChEMBL.	12113836
Log Ki (binding)	= 4.69	Binding affinity towards Histamine H2 receptor from human membranes	ChEMBL.	12113836
Log Ki (binding)	= 4.92	Binding affinity towards Histamine H1 receptor of human membranes.	ChEMBL.	12113836
Log Ki (binding)	= 6.88	Binding affinity towards Histamine H3 receptor of rat cortical membranes.	ChEMBL.	12113836

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: CHEMBL60189

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 91843