TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.485 | Formula: C22H29N3O
H donors: 0 H acceptors: 2 LogP: 5.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(n1c(CC)nc2c1nccc2c1cc(C)c(cc1C)OC)C
InChi: 1S/C22H29N3O/c1-7-9-16(5)25-20(8-2)24-21-17(10-11-23-22(21)25)18-12-15(4)19(26-6)13-14(18)3/h10-13,16H,7-9H2,1-6H3
InChiKey: HOZZYHKZUPKELP-UHFFFAOYSA-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
Rattus norvegicus	Corticotropin releasing factor receptor	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
Onchocerca volvulus	Pseudouridine-5 prime-monophosphatase homolog	Corticotropin releasing factor receptor	411 aa	402 aa	27.6 %
Onchocerca volvulus		Corticotropin releasing factor receptor	411 aa	388 aa	31.2 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	Corticotropin releasing factor receptor	411 aa	400 aa	25.8 %
Loa Loa (eye worm)	hypothetical protein	Corticotropin releasing factor receptor	411 aa	330 aa	22.7 %
Loa Loa (eye worm)	hypothetical protein	Corticotropin releasing factor receptor	411 aa	394 aa	29.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.018	0.5073	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0029	0.0336	0.0618
Brugia malayi	N-terminal motif family protein	0.0192	0.5441	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0192	0.5441	1
Schistosoma mansoni	hypothetical protein	0.018	0.5073	1
Trypanosoma cruzi	casein kinase, putative	0.0078	0.1895	0.1201
Loa Loa (eye worm)	hypothetical protein	0.009	0.2266	0.4165
Echinococcus multilocularis	casein kinase I alpha	0.0078	0.1895	0.1895
Schistosoma mansoni	serine/threonine protein kinase	0.0092	0.2324	0.4582
Schistosoma mansoni	hypothetical protein	0.0029	0.0336	0.0663
Echinococcus granulosus	homeodomain interacting protein kinase 3	0.0173	0.4866	0.4866
Schistosoma mansoni	hypothetical protein	0.0126	0.3376	0.6656
Schistosoma mansoni	thyroid hormone receptor	0.0144	0.3933	0.7754
Brugia malayi	Calcitonin receptor-like protein seb-1	0.009	0.2266	0.4165
Entamoeba histolytica	protein kinase, putative	0.0092	0.2324	0.4088
Plasmodium falciparum	casein kinase 1	0.0078	0.1895	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0567	0.1118
Echinococcus multilocularis	tumor protein p63	0.0338	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0062	0.1373	0.2524
Brugia malayi	casein kinase I	0.0078	0.1895	0.3483
Loa Loa (eye worm)	hypothetical protein	0.0192	0.5441	1
Echinococcus multilocularis	geminin	0.018	0.5073	0.5073
Echinococcus granulosus	dual specificity	0.0092	0.2324	0.2324
Plasmodium vivax	casein kinase 1, putative	0.0078	0.1895	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0988	0.1949
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0092	0.2324	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0336	0.0618
Brugia malayi	hypothetical protein	0.0036	0.0567	0.1043
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0092	0.2324	1
Trichomonas vaginalis	CK1 family protein kinase	0.0078	0.1895	0.5
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1373	0.2524
Echinococcus granulosus	geminin	0.018	0.5073	0.5073
Loa Loa (eye worm)	hypothetical protein	0.009	0.2266	0.4165
Echinococcus granulosus	casein kinase I alpha	0.0078	0.1895	0.1895
Trichomonas vaginalis	CK1 family protein kinase	0.0078	0.1895	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0029	0.0336	0.0618
Trypanosoma cruzi	casein kinase, putative	0.0078	0.1895	0.1201
Entamoeba histolytica	casein kinase, putative	0.0078	0.1895	0.3089
Schistosoma mansoni	thyroid hormone receptor	0.0144	0.3933	0.7754
Trypanosoma cruzi	casein kinase, delta isoform, putative	0.0078	0.1895	0.1201
Loa Loa (eye worm)	CK1/CK1/CK1-D protein kinase	0.0078	0.1895	0.3483
Echinococcus granulosus	casein kinase i	0.0078	0.1895	0.1895
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0029	0.0336	0.0336
Onchocerca volvulus		0.0049	0.0988	0.1817
Echinococcus multilocularis	casein kinase I alpha	0.0078	0.1895	0.1895
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0126	0.3376	0.3376
Onchocerca volvulus		0.0077	0.1837	0.3376
Brugia malayi	casein kinase 1, delta	0.0078	0.1895	0.3483
Trypanosoma cruzi	casein kinase, putative	0.0078	0.1895	0.1201
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0029	0.0336	0.0336
Echinococcus granulosus	casein kinase I delta	0.0078	0.1895	0.1895
Giardia lamblia	Kinase, CK1 Casein kinase	0.0078	0.1895	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0029	0.0336	0.0336
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.009	0.2266	0.4165
Brugia malayi	Homeodomain interacting protein kinase protein 1	0.0173	0.4866	0.8944
Trichomonas vaginalis	CK1 family protein kinase	0.0078	0.1895	0.5
Echinococcus multilocularis	casein kinase i	0.0078	0.1895	0.1895
Toxoplasma gondii	casein kinase I	0.0078	0.1895	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0988	0.1817
Schistosoma mansoni	hypothetical protein	0.0029	0.0336	0.0663
Brugia malayi	Protein kinase domain containing protein	0.0092	0.2324	0.4272
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0078	0.1895	0.3483
Entamoeba histolytica	protein kinase, putative	0.0092	0.2324	0.4088
Echinococcus granulosus	casein kinase I alpha	0.0078	0.1895	0.1895
Echinococcus granulosus	GPCR family 2	0.0029	0.0336	0.0336
Loa Loa (eye worm)	CMGC/DYRK/HIPK protein kinase	0.0173	0.4866	0.8944
Schistosoma mansoni	hypothetical protein	0.0062	0.1373	0.2707
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0029	0.0336	0.0336
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0092	0.2324	1
Entamoeba histolytica	protein kinase domain containing protein	0.0092	0.2324	0.4088
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0567	0.0567
Schistosoma mansoni	serine/threonine protein kinase	0.0173	0.4866	0.9592
Brugia malayi	Latrophilin receptor protein 2	0.0029	0.0336	0.0618
Loa Loa (eye worm)	hypothetical protein	0.009	0.2266	0.4165
Echinococcus multilocularis	dual specificity	0.0092	0.2324	0.2324
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.009	0.2266	0.4165
Echinococcus multilocularis	casein kinase I delta	0.0078	0.1895	0.1895
Schistosoma mansoni	protein kinase	0.0078	0.1895	0.3736
Entamoeba histolytica	protein kinase domain containing protein	0.0173	0.4866	1
Echinococcus granulosus	casein kinase I delta	0.0078	0.1895	0.1895
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0092	0.2324	1
Schistosoma mansoni	hypothetical protein	0.0029	0.0336	0.0663
Onchocerca volvulus		0.0078	0.1895	0.3483
Trypanosoma cruzi	casein kinase, putative	0.0078	0.1895	0.1201
Trypanosoma cruzi	casein kinase, putative	0.0078	0.1895	0.1201
Loa Loa (eye worm)	CK1/CK1/CK1-A protein kinase	0.0078	0.1895	0.3483
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0567	0.1118
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0567	0.0567
Echinococcus granulosus	casein kinase I alpha	0.0078	0.1895	0.1895
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0092	0.2324	0.4272
Echinococcus multilocularis	GPCR, family 2	0.0029	0.0336	0.0336
Echinococcus multilocularis	homeodomain interacting protein kinase 3	0.0173	0.4866	0.4866
Echinococcus multilocularis	casein kinase I delta	0.0078	0.1895	0.1895
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0126	0.3376	0.3376
Echinococcus multilocularis	casein kinase I alpha	0.0078	0.1895	0.1895
Entamoeba histolytica	casein kinase 1, putative	0.0078	0.1895	0.3089
Schistosoma mansoni	serine/threonine protein kinase	0.0078	0.1895	0.3736
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0144	0.3933	0.3933
Entamoeba histolytica	hypothetical protein	0.0092	0.2324	0.4088
Schistosoma mansoni	hypothetical protein	0.0029	0.0336	0.0663

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.6 nM	In vitro binding affinity to the CRF receptor in rat cortical homogenates	ChEMBL.	12467631
Ki (binding)	= 0.6 nM	In vitro binding affinity to the CRF receptor in rat cortical homogenates	ChEMBL.	12467631

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

No external resources registered for this compound

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 28487