TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.583 | Formula: C27H32N6O
H donors: 3 H acceptors: 3 LogP: 2.94 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1Cc2c(C1NC1CCN(CC1)CCCc1c[nH]c3c1cc(cc3)n1cnnc1)cccc2
InChi: 1S/C27H32N6O/c34-26-14-19-4-1-2-6-23(19)27(26)31-21-9-12-32(13-10-21)11-3-5-20-16-28-25-8-7-22(15-24(20)25)33-17-29-30-18-33/h1-2,4,6-8,15-18,21,26-28,31,34H,3,5,9-14H2/t26-,27?/m0/s1
InChiKey: WAFWIRIIXUFABJ-QBHOUYDASA-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
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133680	All targets in OG5_133680
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Schistosoma japonicum	ko:K04165 Oamb gene product from transcript, putative	Get druggable targets OG5_141128	All targets in OG5_141128
Brugia malayi	Serotonin/octopamine receptor family protein 7	Get druggable targets OG5_141128	All targets in OG5_141128
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_133680	All targets in OG5_133680
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Get druggable targets OG5_141128	All targets in OG5_141128

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	AT19640p	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	390 aa	335 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0395	0.4522	0.4288
Toxoplasma gondii	ABC1 family protein	0.0074	0.0418	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0476	0.5552	0.5362
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0074	0.0418	0.0915
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0399	0.4569	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0418	0.0915
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0418	1
Echinococcus granulosus	geminin	0.0167	0.1596	1
Trypanosoma brucei	beta lactamase	0.0395	0.4522	1
Loa Loa (eye worm)	acetyltransferase	0.014	0.126	0.2757
Onchocerca volvulus		0.0074	0.0418	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0074	0.0418	0.0915
Mycobacterium tuberculosis	Probable hydrolase	0.0074	0.0418	0.0009
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0031	0.0197
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0399	0.4569	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0031	0.0069
Mycobacterium tuberculosis	Probable lipase LipE	0.0074	0.0418	0.0009
Mycobacterium tuberculosis	Probable lipase LipD	0.0074	0.0418	0.0009
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0418	0.002
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0418	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0418	0.0915
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0262	0.0573
Loa Loa (eye worm)	hypothetical protein	0.0399	0.4569	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0031	0.0197
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0418	0.0009
Trichomonas vaginalis	penicillin-binding protein, putative	0.0074	0.0418	1
Brugia malayi	RNA binding protein	0.0062	0.0262	0.0573
Mycobacterium ulcerans	esterase/lipase LipP	0.0074	0.0418	0.0009
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0031	0.0069
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0074	0.041	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0136	0.1209	0.7578
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0418	0.0009
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0262	0.164
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0418	1
Trichomonas vaginalis	esterase, putative	0.0074	0.0418	1
Mycobacterium ulcerans	lipoprotein LpqF	0.0395	0.4522	0.4288
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0262	0.0573
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.014	0.126	0.7894
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0031	0.0197
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0418	0.5
Brugia malayi	acetyltransferase, GNAT family protein	0.014	0.126	0.2757
Chlamydia trachomatis	transglycolase/transpeptidase	0.0074	0.041	0.5
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0395	0.4522	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0031	0.0069
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0.0418	0.5
Onchocerca volvulus		0.0074	0.0418	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0262	0.0573
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0074	0.0418	0.0009
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0074	0.0418	0.0915
Onchocerca volvulus		0.0074	0.0418	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0262	0.0573
Loa Loa (eye worm)	hypothetical protein	0.0399	0.4569	1
Mycobacterium tuberculosis	Conserved protein	0.0074	0.0418	0.0009
Schistosoma mansoni	hypothetical protein	0.0167	0.1596	0.3493
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0074	0.041	0.5
Leishmania major	hypothetical protein, conserved	0.0074	0.0418	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0418	0.5
Mycobacterium ulcerans	beta-lactamase	0.0074	0.0418	0.0009
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0031	0.0069
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0074	0.041	0.5
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0418	0.0915
Echinococcus granulosus	beta LACTamase domain containing family member	0.0074	0.0418	0.2619
Loa Loa (eye worm)	hypothetical protein	0.0354	0.3998	0.875
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0418	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0418	0.0915
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.014	0.126	0.2757
Mycobacterium leprae	Probable lipase LipE	0.0074	0.0418	0.002
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0824	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0074	0.0418	0.2619
Brugia malayi	beta-lactamase family protein	0.0074	0.0418	0.0915
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0074	0.041	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0262	0.0573
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0074	0.0418	0.0009
Loa Loa (eye worm)	beta-lactamase	0.0074	0.0418	0.0915
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0418	1
Brugia malayi	TAR-binding protein	0.0062	0.0262	0.0573
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0074	0.0418	0.0009
Trichomonas vaginalis	D-aminoacylase, putative	0.0074	0.0418	1
Chlamydia trachomatis	transglycolase/transpeptidase	0.0074	0.041	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0262	0.0573
Mycobacterium ulcerans	lipase LipD	0.0074	0.0418	0.0009
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0262	0.0573
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0262	0.164
Brugia malayi	beta-lactamase	0.0074	0.0418	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0418	0.0915
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0262	0.0573
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0074	0.0418	0.0009
Schistosoma mansoni	hypothetical protein	0.0167	0.1596	0.3493
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0418	0.0915
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0262	0.0573
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0031	0.0197
Echinococcus multilocularis	geminin	0.0167	0.1596	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0031	0.0069
Mycobacterium tuberculosis	Probable esterase LipL	0.0074	0.0418	0.0009
Brugia malayi	beta-lactamase family protein	0.0074	0.0418	0.0915

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 37 nM	Displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells	ChEMBL.	10585208
IC50 (binding)	= 37 nM	Displacement of [3H]-5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells	ChEMBL.	10585208
IC50 (binding)	= 300 nM	Displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells	ChEMBL.	10585208
IC50 (binding)	= 300 nM	Displacement of [3H]-5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells	ChEMBL.	10585208
Selectivity (binding)	= 8.1	Ratio of IC50 for human 5-HT1B to human 5-HT1D receptors	ChEMBL.	10585208

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: CHEMBL143894

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 251349