TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.405 | Formula: C22H19N3O3
H donors: 0 H acceptors: 2 LogP: 3.94 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1oc2c(n1)/C(=N\c1ccc(cc1)N1CCOCC1)/c1c(C2=O)cccc1
InChi: 1S/C22H19N3O3/c1-14-23-20-19(17-4-2-3-5-18(17)21(26)22(20)28-14)24-15-6-8-16(9-7-15)25-10-12-27-13-11-25/h2-9H,10-13H2,1H3/b24-19-
InChiKey: HLXGNWJHGGFISJ-CLCOLTQESA-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

No curated genes were found associated with this compound

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
Loa Loa (eye worm)	hypothetical protein	0.004	0.0026	0.0026
Schistosoma mansoni	hypothetical protein	0.0036	0.0016	0.0016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0175	0.4602
Echinococcus granulosus	tumor protein p63	0.0765	0.1664	0.167
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.4436	0.9964	1
Echinococcus multilocularis	smad	0.0035	0.0015	0.0018
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0037	0.0019	0.0019
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1312	0.2901	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0266	0.6999
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0029	0.0756
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0116	0.0198	0.5217
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1312	0.2901	1
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1312	0.2901	0.2901
Echinococcus granulosus	serine protein kinase ATM	0.0037	0.0019	0.0019
Giardia lamblia	GTOR	0.0197	0.038	0.5
Loa Loa (eye worm)	hypothetical protein	0.4436	0.9964	1
Schistosoma mansoni	smad	0.0035	0.0015	0.0015
Echinococcus granulosus	protein kinase	0.3141	0.7034	0.706
Schistosoma mansoni	serine/threonine protein kinase	0.1328	0.2937	0.2937
Brugia malayi	MH2 domain containing protein	0.0035	0.0015	0.0015
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0096	0.0096
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0197	0.038	1
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0175	0.4612
Echinococcus multilocularis	tumor protein p63	0.0765	0.1664	0.1984
Loa Loa (eye worm)	phosphatidylinositol 3	0.0066	0.0084	0.0084
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0037	0.0019	0.0023
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0041	0.0029	0.039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0019	0.0503
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0266	0.6999
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0066	0.0084	0.0226
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0146	0.0266	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0266	0.6999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0157	0.0289	0.7603
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0197	0.038	0.038
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1328	0.2937	0.2948
Schistosoma mansoni	vam6/vps39 related	0.1312	0.2901	0.2901
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0037	0.0019	0.0019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0019	0.0503
Brugia malayi	hypothetical protein	0.1312	0.2901	0.2901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0201	0.5286
Trypanosoma cruzi	target of rapamycin kinase 3	0.0157	0.0289	0.0937
Brugia malayi	Protein kinase domain containing protein	0.1328	0.2937	0.2937
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0197	0.038	0.0453
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0066	0.0084	0.01
Loa Loa (eye worm)	MH2 domain-containing protein	0.0521	0.1112	0.1116
Brugia malayi	TAR-binding protein	0.0071	0.0096	0.0096
Schistosoma mansoni	cellular tumor antigen P53	0.0112	0.0188	0.0188
Entamoeba histolytica	hypothetical protein	0.0154	0.0284	0.7348
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0054	0.0054
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0096	0.0096
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0035	0.0015	0.0018
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0197	0.038	1
Brugia malayi	MH1 domain containing protein	0.0035	0.0015	0.0015
Brugia malayi	MH1 domain containing protein	0.0035	0.0015	0.0015
Echinococcus multilocularis		0.3141	0.7034	0.8389
Echinococcus granulosus	Vam6:Vps39 protein	0.1312	0.2901	0.2911
Brugia malayi	hypothetical protein	0.0154	0.0284	0.0284
Loa Loa (eye worm)	Smad1	0.0035	0.0015	0.0015
Schistosoma mansoni	protein kinase	0.1328	0.2937	0.2937
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0154	0.0284	0.0339
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1312	0.2901	0.2911
Loa Loa (eye worm)	MH2 domain-containing protein	0.0035	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0175	0.4602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0019	0.0503
Schistosoma mansoni	serine/threonine protein kinase	0.1328	0.2937	0.2937
Brugia malayi	MH2 domain containing protein	0.0035	0.0015	0.0015
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0037	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0016	0.0016
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0197	0.038	0.1252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0157	0.0289	0.7603
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0066	0.0084	0.0084
Echinococcus multilocularis	serine protein kinase ATM	0.0037	0.0019	0.0023
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0157	0.0289	0.7603
Echinococcus multilocularis	microtubule associated protein 2	0.3738	0.8385	1
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1328	0.2937	0.2948
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0175	0.4612
Entamoeba histolytica	hypothetical protein	0.0154	0.0284	0.7348
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0168	0.0315	0.8287
Schistosoma mansoni	transcription factor LCR-F1	0.0154	0.0284	0.0284
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0157	0.0289	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0266	0.6999
Brugia malayi	Temporarily assigned gene name protein 59	0.1312	0.2901	0.2901
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1312	0.2901	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0197	0.038	0.038
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.0096	0.0114
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0175	0.4612
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0084	0.2215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0201	0.5286
Schistosoma mansoni	hypothetical protein	0.1312	0.2901	0.2901
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0154	0.0284	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0157	0.0289	0.7603
Loa Loa (eye worm)	MH1 domain-containing protein	0.0035	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0188	0.0189
Onchocerca volvulus		0.1312	0.2901	1
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.3141	0.7034	0.706
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0066	0.0084	0.0084
Echinococcus granulosus	Smad4	0.0035	0.0015	0.0015
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1328	0.2937	0.3503
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.0096	0.0096
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1312	0.2901	0.3459
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0197	0.038	0.1252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0157	0.0289	0.7603
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0016	0.0016
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0197	0.038	0.1252
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1328	0.2937	0.3503
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0096	0.0096
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0082	0.012	0.0349
Entamoeba histolytica	hypothetical protein	0.0154	0.0284	0.7348
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0201	0.5286
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.0096	0.0096
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0035	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0132	0.0233	0.6144
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0035	0.0015	0.0015
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0066	0.0084	0.0226
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0084	0.2215
Schistosoma mansoni	protein kinase	0.3141	0.7034	0.7034
Echinococcus multilocularis	Smad4	0.0035	0.0015	0.0018
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0054	0.0054
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0093	0.0145	0.0438
Loa Loa (eye worm)	hypothetical protein	0.1312	0.2901	0.2911
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1328	0.2937	0.2948
Entamoeba histolytica	hypothetical protein	0.0154	0.0284	0.7348
Echinococcus granulosus	smad	0.0035	0.0015	0.0015
Schistosoma mansoni	Smad4	0.0035	0.0015	0.0015
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0066	0.0084	0.0226
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0197	0.038	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0084	0.2215
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0035	0.0015	0.0018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0084	0.2215
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0054	0.0054
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0197	0.038	1
Brugia malayi	RNA binding protein	0.0071	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0029	0.0029
Brugia malayi	Smad1	0.0035	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0054	0.143
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0157	0.0289	0.0937
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0096	0.0096
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0084	0.2215
Schistosoma mansoni	smad1 5 8 and	0.0035	0.0015	0.0015
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0037	0.0019	0.0019
Loa Loa (eye worm)	phosphatidylinositol 3	0.0197	0.038	0.0381
Schistosoma mansoni	protein kinase	0.4453	1	1
Loa Loa (eye worm)	hypothetical protein	0.1312	0.2901	0.2911
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0224	0.5891
Echinococcus granulosus	mothers against decapentaplegic 5	0.0035	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0175	0.4602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0266	0.6999
Echinococcus granulosus	microtubule associated protein 2	0.3738	0.8385	0.8416
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0197	0.038	0.0381
Loa Loa (eye worm)	RNA binding protein	0.0071	0.0096	0.0096
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0175	0.4612
Schistosoma mansoni	microtubule-associated protein tau	0.3738	0.8385	0.8385
Brugia malayi	MH2 domain containing protein	0.0521	0.1112	0.1112
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0266	0.6999
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1328	0.2937	0.3503
Loa Loa (eye worm)	hypothetical protein	0.1312	0.2901	0.2911
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0197	0.038	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0116	0.0198	0.5217
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.0096	0.0096
Loa Loa (eye worm)	transcription factor SMAD2	0.0521	0.1112	0.1116
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1312	0.2901	0.2901
Schistosoma mansoni	rap gtpase-activating protein	0.1312	0.2901	0.2901
Echinococcus granulosus	tar DNA binding protein	0.0071	0.0096	0.0096
Schistosoma mansoni	hypothetical protein	0.0154	0.0284	0.0284
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0197	0.038	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0266	0.6999
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0019	0.0019
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1328	0.2937	0.2948
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0066	0.0084	0.0084
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0197	0.038	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0037	0.0019	0.0019
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0096	0.0096
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0197	0.038	0.1252
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0054	0.0054
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0066	0.0084	0.0226

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.759	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.747	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.738	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.714	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.621	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.603	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.497	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.48	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.465	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.443	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.972	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	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: CHEMBL1989971

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1608395