TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.451 | Formula: C22H24N4O3
H donors: 0 H acceptors: 3 LogP: 2.34 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1C1CCCC(=O)N1Cc1ccnc(c1)n1cccn1)OC
InChi: 1S/C22H24N4O3/c1-28-18-7-4-8-19(29-2)22(18)17-6-3-9-21(27)25(17)15-16-10-12-23-20(14-16)26-13-5-11-24-26/h4-5,7-8,10-14,17H,3,6,9,15H2,1-2H3
InChiKey: PWSFCQLTGJJVSI-UHFFFAOYSA-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
Homo sapiens	hypocretin (orexin) receptor 2	Starlite/ChEMBL	References
Homo sapiens	hypocretin (orexin) receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	G protein coupled receptor 139	Get druggable targets OG5_127863	All targets in OG5_127863
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus granulosus	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus multilocularis	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863
Schistosoma mansoni	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	sex peptide receptor	hypocretin (orexin) receptor 1	425 aa	350 aa	23.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0444	0.0395
Echinococcus multilocularis	tar DNA binding protein	0.007	0.06	0.06
Mycobacterium ulcerans	hypothetical protein	0.0977	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.016	0.4897
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0142	0.1461
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0289	1
Loa Loa (eye worm)	glutaminase	0.0307	0.3053	0.8821
Brugia malayi	Importin beta-1 subunit	0.0032	0.0205	0.0155
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0117	0.0117
Schistosoma mansoni	hypothetical protein	0.0018	0.0051	0.0051
Mycobacterium ulcerans	hypothetical protein	0.0977	1	1
Trichomonas vaginalis	glutaminase, putative	0.0307	0.3053	0.297
Echinococcus multilocularis	snurportin 1	0.0346	0.3454	0.3454
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0205	0.515
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0289	0.0174
Brugia malayi	TAR-binding protein	0.007	0.06	0.0551
Entamoeba histolytica	hypothetical protein	0.0026	0.0142	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0289	0.0174
Loa Loa (eye worm)	hypothetical protein	0.004	0.0289	0.0698
Mycobacterium leprae	Conserved hypothetical protein	0.0977	1	1
Echinococcus multilocularis	neuropeptide receptor	0.0128	0.1199	0.1199
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.06	0.1611
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0444	0.0395
Loa Loa (eye worm)	TAR-binding protein	0.007	0.06	0.1611
Schistosoma mansoni	hypothetical protein	0.0977	1	1
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0205	0.515
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0051	0.0051
Brugia malayi	RNA, U transporter 1	0.0092	0.0824	0.0777
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0203	0.1972	0.1733
Toxoplasma gondii	ABC1 family protein	0.004	0.0289	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0289	1
Loa Loa (eye worm)	glutaminase 2	0.0307	0.3053	0.8821
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0142	0.0025
Loa Loa (eye worm)	hypothetical protein	0.004	0.0289	0.0698
Giardia lamblia	Transglutaminase/protease, putative	0.0977	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0289	0.0698
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0289	0.0289
Loa Loa (eye worm)	beta-lactamase	0.004	0.0289	0.0698
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.095	0.095
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.095	0.095
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0289	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0051	0.0051
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.016	0.2522
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0205	0.0205
Brugia malayi	beta-lactamase	0.004	0.0289	0.0239
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0289	0.0174
Echinococcus granulosus	GPCR family 2	0.0018	0.0051	0.0051
Mycobacterium tuberculosis	Hypothetical protein	0.0977	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.016	0.032
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.016	0.2522
Mycobacterium ulcerans	transglutaminase family protein	0.0977	1	1
Echinococcus granulosus	Transglutaminase	0.0977	1	1
Leishmania major	hypothetical protein, conserved	0.004	0.0289	1
Onchocerca volvulus		0.0977	1	1
Leishmania major	hypothetical protein, conserved	0.0028	0.016	0.2522
Schistosoma mansoni	tar DNA-binding protein	0.007	0.06	0.06
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.095	0.095
Plasmodium falciparum	importin beta, putative	0.0032	0.0205	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.095	0.095
Echinococcus multilocularis	G protein coupled receptor 139	0.0128	0.1199	0.1199
Mycobacterium leprae	Conserved hypothetical protein	0.0977	1	1
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1972	0.5644
Brugia malayi	beta-lactamase family protein	0.004	0.0289	0.0239
Schistosoma mansoni	hypothetical protein	0.0346	0.3454	0.3454
Brugia malayi	N-terminal motif family protein	0.0203	0.1972	0.193
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0289	0.0239
Mycobacterium tuberculosis	Conserved protein	0.0977	1	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.06	0.06
Giardia lamblia	Hypothetical protein	0.0977	1	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0205	0.515
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.016	0.4897
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0051	0.0051
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.016	0.2522
Brugia malayi	hypothetical protein	0.0028	0.016	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0262	0.062
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0142	0.0025
Schistosoma mansoni	importin beta-1	0.0032	0.0205	0.0205
Echinococcus granulosus	tar DNA binding protein	0.007	0.06	0.06
Schistosoma mansoni	ran	0.0024	0.0117	0.0117
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.016	0.2522
Schistosoma mansoni	neuropeptide receptor	0.0128	0.1199	0.1199
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0289	0.0289
Schistosoma mansoni	tar DNA-binding protein	0.007	0.06	0.06
Schistosoma mansoni	hypothetical protein	0.0038	0.0262	0.0262
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0051	0.0051
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0346	0.3454	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.06	0.06
Schistosoma mansoni	tar DNA-binding protein	0.007	0.06	0.06
Schistosoma mansoni	hypothetical protein	0.0018	0.0051	0.0051
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.095	0.095
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0289	1
Echinococcus granulosus	neuropeptide receptor	0.0128	0.1199	0.1199
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0977	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0444	0.1154
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.016	0.2522
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0289	0.0698
Mycobacterium tuberculosis	Long conserved protein	0.0977	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0258	0.2548	0.2326
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0205	0.515
Schistosoma mansoni	ran	0.0024	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.004	0.0289	0.0698
Mycobacterium ulcerans	glutaminase	0.0307	0.3053	0.2846
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0289	0.0174
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0262	0.0212
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0205	0.0205
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0289	0.0289
Loa Loa (eye worm)	RNA binding protein	0.007	0.06	0.1611
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0142	0.1461
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0444	0.1154
Brugia malayi	glutaminase DH11.1	0.0307	0.3053	0.3017
Brugia malayi	RNA binding protein	0.007	0.06	0.0551
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.095	0.095
Brugia malayi	hypothetical protein	0.0018	0.0057	0.0006
Loa Loa (eye worm)	hypothetical protein	0.004	0.0289	0.0698
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0977	1	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0117	0.0066
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0104	0.095	0.0903
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0051	0.0051
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0051	0.0051
Brugia malayi	beta-lactamase family protein	0.004	0.0289	0.0239
Schistosoma mansoni	glutaminase	0.0307	0.3053	0.3053
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0104	0.095	0.2642
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0117	0.0192
Echinococcus granulosus	snurportin 1	0.0346	0.3454	0.3454
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.095	0.095
Loa Loa (eye worm)	hypothetical protein	0.004	0.0289	0.0698
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0289	0.0174
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0117	0.0117
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0142	0.0025
Echinococcus multilocularis	Transglutaminase	0.0977	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0051	0.0051
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.06	0.0551
Trichomonas vaginalis	peptide N-glycanase, putative	0.0977	1	1
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0977	1	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0289	0.0289
Trichomonas vaginalis	esterase, putative	0.004	0.0289	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0205	0.0452

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	> 1250 uL/min.mg	Intrinsic clearance in human liver microsomes at 1 uM	ChEMBL.	24447850
IC50 (functional)	= 14 nM	Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay	ChEMBL.	24447850
IC50 (binding)	= 14 nM	In Vitro Assay	BINDINGDB.	No reference
IC50 (functional)	= 80 nM	Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay	ChEMBL.	24447850
IC50 (binding)	= 80 nM	In Vitro Assay	BINDINGDB.	No reference

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: CHEMBL3113750

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 1830994