TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.965 | Formula: C26H27ClF4N4O
H donors: 1 H acceptors: 2 LogP: 5.76 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CNC(=O)[C@H](N1CCn2c([C@@H]1CCc1ccc(cc1F)C(F)(F)F)c(Cl)nc2CC)c1ccccc1
InChi: 1S/C26H27ClF4N4O/c1-3-21-33-24(27)23-20(12-10-16-9-11-18(15-19(16)28)26(29,30)31)34(13-14-35(21)23)22(25(36)32-2)17-7-5-4-6-8-17/h4-9,11,15,20,22H,3,10,12-14H2,1-2H3,(H,32,36)/t20-,22+/m0/s1
InChiKey: IDDWJIRKYUPPBJ-RBBKRZOGSA-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	hypocretin (orexin) receptor 1	Starlite/ChEMBL	References
Homo sapiens	hypocretin (orexin) receptor 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus multilocularis	G protein coupled receptor 139	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
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0071	0.1487	0.1372
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1487	0.1487
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0133	0.0133
Echinococcus multilocularis	acetylcholinesterase	0.0421	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0071	0.1487	0.1372
Echinococcus multilocularis	ankyrin repeat protein	0.0313	0.7366	0.7366
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0206	0.0206
Echinococcus granulosus	neuroligin	0.0071	0.1487	0.1487
Echinococcus multilocularis	neuropeptide receptor	0.0128	0.2877	0.2877
Echinococcus granulosus	carboxylesterase 5A	0.0421	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0421	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1487	0.1487
Loa Loa (eye worm)	carboxylesterase	0.0071	0.1487	0.1487
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0071	0.1487	0.1372
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0949	0.0949
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0572	0.0572
Echinococcus multilocularis	acetylcholinesterase	0.0421	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1487	0.1487
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0206	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0071	0.1487	1
Echinococcus granulosus	ankyrin repeat protein	0.0313	0.7366	0.7366
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0133	0.0133
Echinococcus multilocularis	G protein coupled receptor 139	0.0128	0.2877	0.2877
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0206	0.0206
Echinococcus multilocularis	neuroligin	0.0071	0.1487	0.1487
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0071	0.1487	0.1487
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0133	0.0133
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0206	0.5
Onchocerca volvulus		0.0071	0.1487	0.5
Echinococcus granulosus	neuropeptide receptor	0.0128	0.2877	0.2877
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0206	0.5
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0206	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.0322	0.7598	0.7598
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0206	0.5
Brugia malayi	Carboxylesterase family protein	0.0071	0.1487	0.1487
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0071	0.1487	0.1372
Schistosoma mansoni	hypothetical protein	0.0034	0.0572	0.0444
Schistosoma mansoni	ap endonuclease	0.0018	0.0206	0.0074
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0206	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0949	0.0949
Brugia malayi	Carboxylesterase family protein	0.0421	1	1
Brugia malayi	Carboxylesterase family protein	0.0071	0.1487	0.1487
Echinococcus multilocularis	carboxylesterase 5A	0.0421	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1487	0.1487
Brugia malayi	Carboxylesterase family protein	0.0071	0.1487	0.1487
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0206	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0071	0.1487	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0206	0.5
Brugia malayi	Carboxylesterase family protein	0.0071	0.1487	0.1487
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0949	0.0949
Onchocerca volvulus		0.0071	0.1487	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0071	0.1487	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0071	0.1487	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0323	0.761	0.761
Loa Loa (eye worm)	carboxylesterase	0.0071	0.1487	0.1487
Schistosoma mansoni	ap endonuclease	0.0018	0.0206	0.0074
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0133	0.0133
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0133	0.0133
Schistosoma mansoni	acetylcholinesterase	0.0071	0.1487	0.1372
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0071	0.1487	0.1487
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0133	0.0133
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0133	0.0133
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0421	1	1
Loa Loa (eye worm)	hypothetical protein	0.0421	1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0206	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0071	0.1487	0.1487
Onchocerca volvulus		0.0071	0.1487	0.5
Loa Loa (eye worm)	carboxylesterase	0.0421	1	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1487	0.1487
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0071	0.1487	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0206	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0071	0.1487	1
Loa Loa (eye worm)	hypothetical protein	0.0421	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0071	0.1487	0.1487
Onchocerca volvulus		0.0071	0.1487	0.5
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0313	0.7366	0.733
Schistosoma mansoni	gliotactin	0.0071	0.1487	0.1372
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0071	0.1487	0.1487
Schistosoma mansoni	neuropeptide receptor	0.0128	0.2877	0.2781
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0206	0.0206
Echinococcus granulosus	acetylcholinesterase	0.0421	1	1
Echinococcus granulosus	GPCR family 2	0.0016	0.0133	0.0133
Brugia malayi	hypothetical protein	0.0071	0.1487	0.1487
Onchocerca volvulus		0.0071	0.1487	0.5
Toxoplasma gondii	exonuclease III APE	0.0018	0.0206	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1487	0.1487
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0949	0.0949
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0572	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1487	0.1487
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0071	0.1487	0.1372
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0206	0.0206
Echinococcus granulosus	acetylcholinesterase	0.0421	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0071	0.1487	0.1487
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0133	0.0133

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12 nM	Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay	ChEMBL.	23719231
IC50 (functional)	= 45 nM	Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay	ChEMBL.	23719231

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: CHEMBL2396870

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 1763555