TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 502.984 | Formula: C26H29ClF2N4O2
H donors: 1 H acceptors: 2 LogP: 5.7 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CNC(=O)[C@H](N1CCn2c([C@@H]1CCc1ccc(cc1)OC(F)F)c(Cl)nc2CC)c1ccccc1
InChi: 1S/C26H29ClF2N4O2/c1-3-21-31-24(27)23-20(14-11-17-9-12-19(13-10-17)35-26(28)29)32(15-16-33(21)23)22(25(34)30-2)18-7-5-4-6-8-18/h4-10,12-13,20,22,26H,3,11,14-16H2,1-2H3,(H,30,34)/t20-,22+/m0/s1
InChiKey: MJHXGXZEPHVNFC-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 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	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
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

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	serine/threonine protein kinase	0.5917	1	1
Onchocerca volvulus	Tyrosine kinase homolog	0.2141	0.3477	1
Brugia malayi	Raf kinase	0.5711	0.9644	1
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Schistosoma mansoni	voltage-gated potassium channel	0.0176	0.0083	0.0083
Schistosoma mansoni	voltage-gated potassium channel	0.0176	0.0083	0.0083
Echinococcus granulosus	neuroglian	0.0175	0.008	0.008
Brugia malayi	RhoGEF domain containing protein	0.0206	0.0134	0.012
Onchocerca volvulus		0.2064	0.3344	0.9602
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.1028	0.1555	0.155
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0225	0.0167	0.0149
Schistosoma mansoni	serine/threonine protein kinase	0.0225	0.0167	0.0167
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.336	0.5583	0.5615
Echinococcus granulosus	myotubularin protein 13	0.0206	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Echinococcus granulosus	unc 13 munc13	0.0206	0.0134	0.0134
Echinococcus granulosus	roundabout 2	0.022	0.0159	0.0159
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0206	0.0134	0.0134
Trypanosoma cruzi	casein kinase II, putative	0.1028	0.1555	0.5
Brugia malayi	protein kinase C3,putative	0.0225	0.0167	0.0154
Entamoeba histolytica	casein kinase, putative	0.1028	0.1555	1
Schistosoma mansoni	hypothetical protein	0.0206	0.0134	0.0134
Loa Loa (eye worm)	raf kinase	0.5876	0.9928	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0225	0.0167	0.0149
Trichomonas vaginalis	CMGC family protein kinase	0.1028	0.1555	1
Schistosoma mansoni	unc-13 (munc13)	0.0206	0.0134	0.0134
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0176	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Echinococcus granulosus	protein kinase c iota type	0.0225	0.0167	0.0167
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0139	0.0019	0.0019
Onchocerca volvulus		0.1767	0.2831	0.8068
Toxoplasma gondii	CMGC kinase, CK2 family	0.1028	0.1555	1
Entamoeba histolytica	protein kinase domain containing protein	0.1028	0.1555	1
Schistosoma mansoni	serine/threonine protein kinase	0.0225	0.0167	0.0167
Trichomonas vaginalis	CMGC family protein kinase	0.1028	0.1555	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0206	0.0134	0.0134
Schistosoma mansoni	voltage-gated potassium channel	0.0176	0.0083	0.0083
Mycobacterium leprae	Possible transporter protein	0.0176	0.0083	0.5
Schistosoma mansoni	hypothetical protein	0.0176	0.0083	0.0083
Schistosoma mansoni	nephrin	0.0175	0.008	0.008
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.229	0.3735	0.375
Schistosoma mansoni	vesicular amine transporter	0.0139	0.0019	0.0019
Echinococcus granulosus	single minded 2	0.0176	0.0083	0.0083
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0206	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.022	0.0159	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0225	0.0167	0.0167
Echinococcus multilocularis	N chimaerin	0.0206	0.0134	0.0134
Brugia malayi	Protein kinase domain containing protein	0.0225	0.0167	0.0154
Trichomonas vaginalis	CMGC family protein kinase	0.1028	0.1555	1
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0206	0.0134	0.0116
Giardia lamblia	Kinase, CMGC CK2	0.1028	0.1555	0.5
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0225	0.0167	0.0167
Echinococcus multilocularis	roundabout 2	0.022	0.0159	0.0159
Echinococcus multilocularis	raf serine:threonine protein kinase	0.5917	1	1
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Schistosoma mansoni	serine/threonine protein kinase	0.0225	0.0167	0.0167
Trichomonas vaginalis	CMGC family protein kinase	0.1028	0.1555	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0225	0.0167	0.0167
Trichomonas vaginalis	CMGC family protein kinase	0.1028	0.1555	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0139	0.0019	0.0019
Schistosoma mansoni	cell adhesion molecule	0.0185	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0097	0.0079
Plasmodium falciparum	casein kinase 2, alpha subunit	0.1028	0.1555	0.5
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0225	0.0167	0.0149
Schistosoma mansoni	protein kinase C	0.0206	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0206	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0176	0.0083	0.0066
Schistosoma mansoni	60S ribosomal protein L21	0.0176	0.0083	0.0083
Echinococcus granulosus	Diacylglycerol kinase theta	0.0206	0.0134	0.0134
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0176	0.0083	0.0066
Echinococcus multilocularis	protein kinase c iota type	0.0225	0.0167	0.0167
Schistosoma mansoni	serine/threonine protein kinase	0.0225	0.0167	0.0167
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0206	0.0134	0.0116
Plasmodium vivax	unspecified product	0.1028	0.1555	0.5
Echinococcus multilocularis	neuroglian	0.0175	0.008	0.008
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0225	0.0167	0.0167
Echinococcus granulosus	twitchin	0.0194	0.0113	0.0113
Echinococcus granulosus	Rac GTPase activating protein 1	0.0206	0.0134	0.0134
Brugia malayi	Casein kinase II, alpha chain	0.1028	0.1555	0.1596
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0206	0.0134	0.0134
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0225	0.0167	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0176	0.0083	0.0064
Echinococcus multilocularis	Immunoglobulin	0.0139	0.0019	0.0019
Brugia malayi	RhoGAP domain containing protein	0.0206	0.0134	0.012
Echinococcus granulosus	Immunoglobulin	0.0139	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Echinococcus multilocularis	unc 13 (munc13)	0.0206	0.0134	0.0134
Brugia malayi	Protein kinase c protein 2	0.0225	0.0167	0.0154
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0139	0.0019	0.0019
Brugia malayi	diacylglycerol kinase	0.0206	0.0134	0.012
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Schistosoma mansoni	unc-13 (munc13)	0.0206	0.0134	0.0134
Echinococcus granulosus	N chimaerin	0.0206	0.0134	0.0134
Echinococcus granulosus	casein kinase ii subunit alpha	0.1028	0.1555	0.1555
Brugia malayi	Immunoglobulin I-set domain containing protein	0.229	0.3735	0.3861
Brugia malayi	Pleckstrin Homology Domain	0.0206	0.0134	0.012
Schistosoma mansoni	atypical protein kinase C	0.0225	0.0167	0.0167
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0206	0.0134	0.0116
Trypanosoma brucei	Casein kinase II	0.1028	0.1555	1
Schistosoma mansoni	rac gtpase activating protein	0.0206	0.0134	0.0134
Echinococcus multilocularis	Immunoglobulin	0.0139	0.0019	0.0019
Brugia malayi	C1-like domain containing protein	0.0225	0.0167	0.0154
Schistosoma mansoni	serine/threonine protein kinase	0.0225	0.0167	0.0167
Echinococcus multilocularis	protein kinase c eta type	0.0206	0.0134	0.0134
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0206	0.0134	0.0134
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0134	0.0116
Trichomonas vaginalis	CMGC family protein kinase	0.1028	0.1555	1
Schistosoma mansoni	voltage-gated potassium channel	0.0176	0.0083	0.0083
Echinococcus granulosus	protein kinase c epsilon type	0.0225	0.0167	0.0167
Schistosoma mansoni	diacylglycerol kinase theta	0.0206	0.0134	0.0134
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0185	0.0097	0.0097
Brugia malayi	Ras association domain family 1 isoform A	0.0206	0.0134	0.012
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.1767	0.2831	0.2838
Schistosoma mansoni	voltage-gated potassium channel	0.0176	0.0083	0.0083
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0176	0.0083	0.0083
Echinococcus granulosus	defective proboscis extension response	0.0139	0.0019	0.0019
Brugia malayi	RhoGAP domain containing protein	0.0206	0.0134	0.012
Brugia malayi	protein kinase C II.	0.0225	0.0167	0.0154
Echinococcus granulosus	voltage gated potassium channel	0.0176	0.0083	0.0083
Echinococcus multilocularis	protein kinase c epsilon type	0.0225	0.0167	0.0167
Echinococcus multilocularis	myotubularin protein 13	0.0206	0.0134	0.0134
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0206	0.0134	0.0134
Echinococcus multilocularis	casein kinase ii subunit alpha	0.1028	0.1555	0.1555
Echinococcus granulosus	protein kinase c eta type	0.0206	0.0134	0.0134
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0206	0.0134	0.0116
Schistosoma mansoni	protein kinase C mu	0.0225	0.0167	0.0167
Brugia malayi	diacylglycerol kinase	0.0206	0.0134	0.012
Leishmania major	casein kinase II, putative	0.1028	0.1555	0.5
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.1028	0.1555	0.5
Schistosoma mansoni	protein kinase	0.1028	0.1555	0.1555
Schistosoma mansoni	protein kinase C mu	0.0206	0.0134	0.0134
Echinococcus multilocularis	voltage gated potassium channel	0.0176	0.0083	0.0083
Schistosoma mansoni	diacylglycerol kinase theta	0.0206	0.0134	0.0134
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0206	0.0134	0.0134
Trichomonas vaginalis	CMGC family protein kinase	0.1028	0.1555	1
Schistosoma mansoni	vav2	0.0206	0.0134	0.0134
Brugia malayi	Variant SH3 domain containing protein	0.0206	0.0134	0.012
Loa Loa (eye worm)	hypothetical protein	0.022	0.0159	0.0141

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1 nM	Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay	ChEMBL.	23719231
IC50 (functional)	= 74 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: CHEMBL2396865

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 1763550