TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.367 | Formula: C17H21N3O3
H donors: 2 H acceptors: 3 LogP: 2.05 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2nc(cnc2cc1OC)N[C@@H]1CC2CC1C[C@H]2O
InChi: 1S/C17H21N3O3/c1-22-15-6-12-13(7-16(15)23-2)20-17(8-18-12)19-11-4-10-3-9(11)5-14(10)21/h6-11,14,21H,3-5H2,1-2H3,(H,19,20)/t9?,10?,11-,14-/m1/s1
InChiKey: FIQQIMWSRXTHTA-BXTUAPDASA-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	platelet-derived growth factor receptor, alpha polypeptide	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Chlamydia trachomatis	SWIB complex protein	0.1338	1	0.5
Schistosoma mansoni	hypothetical protein	0.1338	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1338	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1338	1	1
Giardia lamblia	Hypothetical protein	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0476	0.3438	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0476	0.3438	1
Entamoeba histolytica	SPRY domain protein	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0476	0.3438	0.3438
Giardia lamblia	Zinc finger domain	0.0024	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0476	0.3438	1
Schistosoma mansoni	hypothetical protein	0.1338	1	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0476	0.3438	0.3438
Leishmania major	hypothetical protein, conserved	0.0476	0.3438	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Toxoplasma gondii	ran binding protein	0.0476	0.3438	0.3438
Trypanosoma brucei	hypothetical protein, conserved	0.0476	0.3438	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1338	1	1
Schistosoma mansoni	brg-1 associated factor	0.1338	1	1
Loa Loa (eye worm)	hypothetical protein	0.0476	0.3438	0.3438
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0476	0.3438	1
Giardia lamblia	Ribonuclease	0.0024	0	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.1338	1	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.1338	1	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0476	0.3438	0.3438
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0476	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0476	0.3438	0.3438
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1338	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0476	0.3438	0.3438
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0476	0.3438	0.3438
Echinococcus multilocularis	ring and YY1 binding protein	0.0476	0.3438	0.3438
Brugia malayi	YY1-associated factor 2	0.0476	0.3438	0.3438
Chlamydia trachomatis	DNA topoisomerase I	0.1338	1	0.5
Echinococcus granulosus	zinc finger protein Ran binding	0.0476	0.3438	0.3438
Onchocerca volvulus		0.0476	0.3438	0.3438
Giardia lamblia	Kinase, NEK	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1338	1	1
Giardia lamblia	E3 ubiquitin ligase for Rad6p required for the ubiquitination of histone H2B	0.0024	0	0.5
Leishmania major	hypothetical protein, conserved	0.0476	0.3438	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0476	0.3438	1
Loa Loa (eye worm)	hypothetical protein	0.0476	0.3438	0.3438
Giardia lamblia	Zinc finger domain	0.0024	0	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1338	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1338	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0476	0.3438	0.3438
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1338	1	1
Loa Loa (eye worm)	brahma associated protein	0.1338	1	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0476	0.3438	0.3438
Giardia lamblia	Hypothetical protein	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Onchocerca volvulus		0.0476	0.3438	0.3438
Schistosoma mansoni	zinc finger protein	0.0476	0.3438	0.3438
Onchocerca volvulus		0.0476	0.3438	0.3438
Giardia lamblia	Hypothetical protein	0.0024	0	0.5
Leishmania major	hypothetical protein, conserved	0.0476	0.3438	1
Schistosoma mansoni	fusion	0.0476	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Schistosoma mansoni	hypothetical protein	0.0476	0.3438	0.3438
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0476	0.3438	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0476	0.3438	0.3438
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0476	0.3438	1
Entamoeba histolytica	hypothetical protein	0.0024	0	0.5
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1338	1	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0476	0.3438	0.3438
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Giardia lamblia	Hypothetical protein	0.0024	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0476	0.3438	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0476	0.3438	0.3438
Echinococcus multilocularis	zinc finger protein Ran binding	0.0476	0.3438	0.3438
Giardia lamblia	Ser/Thr protein kinase	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0476	0.3438	0.3438
Leishmania major	hypothetical protein, conserved	0.0476	0.3438	1
Giardia lamblia	Hypothetical protein	0.0024	0	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0476	0.3438	1
Loa Loa (eye worm)	hypothetical protein	0.0476	0.3438	0.3438
Schistosoma mansoni	hypothetical protein	0.1338	1	1
Giardia lamblia	Kinase, NEK	0.0024	0	0.5
Giardia lamblia	Hypothetical protein	0.0024	0	0.5
Schistosoma mansoni	RNA binding protein	0.0476	0.3438	0.3438
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1338	1	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0476	0.3438	0.3438
Trypanosoma cruzi	hypothetical protein, conserved	0.0476	0.3438	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1338	1	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Brugia malayi	brahma associated protein 60 kDa	0.1338	1	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0476	0.3438	1
Giardia lamblia	Kinase	0.0024	0	0.5
Leishmania major	hypothetical protein, conserved	0.0476	0.3438	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Onchocerca volvulus		0.0476	0.3438	0.3438
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.1338	1	1
Entamoeba histolytica	hypothetical protein	0.0024	0	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0476	0.3438	0.3438
Trypanosoma cruzi	WLM domain containing protein, putative	0.0476	0.3438	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1338	1	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0476	0.3438	1
Onchocerca volvulus		0.1338	1	1
Giardia lamblia	Protein 21.1	0.0024	0	0.5
Entamoeba histolytica	zinc finger domain containing protein	0.0024	0	0.5
Giardia lamblia	Hypothetical protein	0.0024	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.024 uM	Inhibition of Platelet-derived growth factor receptor	ChEMBL.	12941342
IC50 (binding)	= 0.024 uM	Inhibition of Platelet-derived growth factor receptor	ChEMBL.	12941342
IC50 (functional)	= 0.164 uM	Inhibition of mitogenesis in human aortic smooth muscle cells (HASMC)	ChEMBL.	12941342
IC50 (functional)	= 0.164 uM	Inhibition of mitogenesis in human aortic smooth muscle cells (HASMC)	ChEMBL.	12941342
Ratio (functional)	= 7	Ratio of mitogenic inhibition in HASMC and inhibition of PDGF-R autophosphorylation	ChEMBL.	12941342

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12941342

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 172244