TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 596.739 | Formula: C34H36N4O4S
H donors: 1 H acceptors: 2 LogP: 4.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCCN(CC1)CCC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1oc(cc2=O)N1CCOCC1
InChi: 1S/C34H36N4O4S/c1-36-13-5-14-37(17-16-36)15-12-30(40)35-27-11-10-24(34-32(27)26-6-2-3-9-29(26)43-34)23-7-4-8-25-28(39)22-31(42-33(23)25)38-18-20-41-21-19-38/h2-4,6-11,22H,5,12-21H2,1H3,(H,35,40)
InChiKey: DLYBSWKXVUNDGY-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
Homo sapiens	protein kinase, DNA-activated, catalytic polypeptide	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0384	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0384	0.5
Schistosoma mansoni	tyrosine kinase	0.0087	0.2587	0.5087
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0349	0.5844
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0349	0.5844
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0022	0.0465	0.0465
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0598	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0598	0.1176
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0598	0.1721
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0598	0.1176
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0022	0.0465	0.0465
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0052	0.1456	0.1456
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0163	0.5085	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0598	0.1176
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0022	0.0465	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0014	0.02	0.43
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0384	0.0755
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.001	0.0063	0.0063
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0598	0.1176
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0052	0.1456	0.1456
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0008	0.0017	0.005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0349	0.5844
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0022	0.0465	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0017	0.0361
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0465	0.1395
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0008	0.0017	0.0361
Echinococcus multilocularis		0.005	0.1402	0.1402
Giardia lamblia	GTOR	0.0022	0.0465	0.5
Schistosoma mansoni	tyrosine kinase	0.0087	0.2587	0.5087
Schistosoma mansoni	hypothetical protein	0.0017	0.0315	0.0619
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0598	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0022	0.0465	0.134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0022	0.0465	0.134
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0022	0.0465	0.0915
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0598	1
Onchocerca volvulus		0.0026	0.0598	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0063	0.0124
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0315	0.0619
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0022	0.0465	0.0465
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1531	0.3011
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0022	0.0465	1
Entamoeba histolytica	protein kinase rad3, putative	0.0012	0.0154	0.2579
Loa Loa (eye worm)	hypothetical protein	0.0014	0.02	0.0394
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0598	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0022	0.0465	0.0915
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.02	0.43
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0012	0.0154	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1531	0.3011
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0598	1
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0315	0.0315
Schistosoma mansoni	tyrosine kinase	0.0163	0.5085	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0315	0.0315
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0012	0.0154	0.3312
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0384	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0465	0.7786
Loa Loa (eye worm)	TK/INSR protein kinase	0.0052	0.1456	0.2863
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0012	0.0154	0.0303
Schistosoma mansoni	hypothetical protein	0.0017	0.0315	0.0619
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0598	0.1721
Schistosoma mansoni	hypothetical protein	0.0017	0.0315	0.0619
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0349	0.5844
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0012	0.0154	0.0303
Echinococcus granulosus	epidermal growth factor receptor	0.0163	0.5085	0.5085
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0598	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0022	0.0465	0.1395
Echinococcus multilocularis	insulin receptor	0.0052	0.1456	0.1456
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0012	0.0154	0.2579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Brugia malayi	FAT domain containing protein	0.001	0.0063	0.0124
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0598	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0465	0.0915
Schistosoma mansoni	tyrosine kinase	0.0052	0.1456	0.2863
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0315	0.0619
Entamoeba histolytica	hypothetical protein	0.0012	0.0154	0.2579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0598	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0014	0.02	0.43
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0022	0.0465	0.0465
Loa Loa (eye worm)	phosphatidylinositol 3	0.0022	0.0465	0.0915
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0465	0.0915
Toxoplasma gondii	FATC domain-containing protein	0.0012	0.0154	0.3312
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0022	0.0465	0.134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0598	0.1176
Leishmania major	hypothetical protein, conserved	0.0114	0.3473	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0384	0.0755
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0598	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0315	0.0619
Brugia malayi	Furin-like cysteine rich region family protein	0.0163	0.5085	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0014	0.02	0.43
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0465	0.0915
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0012	0.0154	0.0303
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0598	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0384	0.6421
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Echinococcus multilocularis	epidermal growth factor receptor	0.0163	0.5085	0.5085
Schistosoma mansoni	hypothetical protein	0.0017	0.0315	0.0619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0154	0.0303
Echinococcus granulosus	GPCR family 2	0.0017	0.0315	0.0315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Echinococcus granulosus	epidermal growth factor receptor	0.0088	0.2617	0.2617
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0022	0.0465	0.1395
Echinococcus granulosus	serine protein kinase ATM	0.0012	0.0154	0.0154
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0384	0.6421
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0022	0.0465	0.134
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0384	0.0755
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0315	0.0619
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0022	0.0465	0.134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0968	0.1904
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0012	0.0154	0.0154
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Brugia malayi	Protein kinase domain containing protein	0.0052	0.1456	0.2863
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0598	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0022	0.0465	0.1395
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0012	0.0154	0.0462
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.3336	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.001	0.0063	0.0063
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0598	0.1721
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0012	0.0154	0.0154
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0088	0.2617	0.2617
Echinococcus multilocularis	epidermal growth factor receptor	0.0088	0.2617	0.2617
Schistosoma mansoni	tyrosine kinase	0.0088	0.2617	0.5147
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0384	0.0755
Echinococcus multilocularis	serine protein kinase ATM	0.0012	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0384	0.0755
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0063	0.1349
Schistosoma mansoni	tyrosine kinase	0.0052	0.1456	0.2863
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0598	0.1176
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0598	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1531	0.3011
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0022	0.0465	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0968	0.1904
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0017	0.0033
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0598	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0598	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Schistosoma mansoni	hypothetical protein	0.0037	0.0968	0.1904
Echinococcus granulosus	insulin receptor	0.0052	0.1456	0.1456
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0315	0.0315
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0598	1
Schistosoma mansoni	tyrosine kinase	0.0087	0.2587	0.5087
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0315	0.0315
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0012	0.0154	0.0462
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0315	0.0315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0012	0.0154	0.3312
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0465	0.7786
Schistosoma mansoni	hypothetical protein	0.001	0.0063	0.0124
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0022	0.0465	0.1395
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0465	1
Schistosoma mansoni	tyrosine kinase	0.0088	0.2617	0.5147
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1531	0.3011

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 41 nM	Inhibition of human DNA-PK using GST-tagged p53N66 as substrate after 1 hr by ELISA-based chemiluminiscence assay	ChEMBL.	23855836

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: CHEMBL2420290

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 1771531