TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 477.582 | Formula: C24H27N7O2S
H donors: 2 H acceptors: 4 LogP: 1.57 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(n1)c(ccn2)N1C[C@H]2C[C@@H]1CN2CCNCc1ccc2c(n1)NC(=O)CS2
InChi: 1S/C24H27N7O2S/c1-33-22-5-3-18-23(29-22)19(6-7-26-18)31-13-16-10-17(31)12-30(16)9-8-25-11-15-2-4-20-24(27-15)28-21(32)14-34-20/h2-7,16-17,25H,8-14H2,1H3,(H,27,28,32)/t16-,17-/m1/s1
InChiKey: QQJOKCCSGTWGHZ-IAGOWNOFSA-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
Trichomonas vaginalis	set domain proteins, putative	0.0261	0.2875	0.6986
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0305	0.342	0.4488
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.0355	0.4047	1
Brugia malayi	jmjC domain containing protein	0.0098	0.0856	0.2086
Brugia malayi	TAR-binding protein	0.007	0.0509	0.1225
Echinococcus granulosus	methionyl tRNA synthetase cytoplasmic	0.0136	0.1326	0.325
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.1478	0.1465
Giardia lamblia	Fructose-bisphosphate aldolase	0.0325	0.3667	0.9057
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0093	0.0193
Toxoplasma gondii	hypothetical protein	0.0104	0.0932	0.2273
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0644	0.762	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0098	0.0856	0.0842
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Treponema pallidum	fructose-bisphosphate aldolase	0.0325	0.3667	1
Brugia malayi	glutaminase DH11.1	0.0287	0.3202	0.7903
Mycobacterium leprae	Probable methionyl-tRNA synthase MetS	0.0355	0.4047	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0644	0.762	1
Echinococcus multilocularis	methionyl tRNA synthetase, cytoplasmic	0.0136	0.1326	0.1313
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0644	0.762	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0093	0.0078
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.006	0.0384	0.0915
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.006	0.0384	0.0578
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.006	0.0384	0.0504
Giardia lamblia	Methionyl-tRNA synthetase	0.0355	0.4047	1
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.0509	0.1225
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0093	0.0193
Schistosoma mansoni	methionine-tRNA synthetase	0.0355	0.4047	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.1725	0.424
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0159	0.0209
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Schistosoma mansoni	jumonji domain containing protein	0.0078	0.0608	0.1469
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0053	0.0093
Trichomonas vaginalis	ap endonuclease, putative	0.006	0.0384	0.0578
Schistosoma mansoni	ap endonuclease	0.006	0.0384	0.0915
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0038	0.0055
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0091	0.0767	0.0814
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.0159	0.0357
Echinococcus granulosus	methionine tRNA synthetase	0.0355	0.4047	1
Brugia malayi	methionyl-tRNA synthetase	0.0136	0.1326	0.325
Onchocerca volvulus		0.022	0.2367	0.8223
Brugia malayi	exodeoxyribonuclease III family protein	0.006	0.0384	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0279	0.0655
Trypanosoma cruzi	methionyl-tRNA synthetase, putative	0.0355	0.4047	0.5211
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Trypanosoma brucei	methionyl-tRNA synthetase, putative	0.0355	0.4047	0.5312
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0093	0.0193
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0136	0.1326	0.3325
Chlamydia trachomatis	leucine--tRNA ligase	0.0136	0.1326	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0229	0.2483	0.6121
Mycobacterium ulcerans	hypothetical protein	0.0339	0.3846	0.9482
Brugia malayi	jmjC domain containing protein	0.0036	0.0093	0.0193
Onchocerca volvulus		0.0261	0.2875	1
Mycobacterium tuberculosis	Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase)	0.0355	0.4047	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0159	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1478	0.3627
Echinococcus granulosus	dna polymerase kappa	0.0041	0.0159	0.0357
Leishmania major	mitochondrial DNA polymerase beta	0.0644	0.762	1
Schistosoma mansoni	glutaminase	0.0287	0.3202	0.7903
Chlamydia trachomatis	methionine--tRNA ligase	0.0136	0.1326	0.5
Trichomonas vaginalis	methionine-tRNA synthetase, putative	0.0355	0.4047	1
Trichomonas vaginalis	glutaminase, putative	0.0287	0.3202	0.7825
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.0159	0.0144
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0339	0.3846	0.9482
Trichomonas vaginalis	ap endonuclease, putative	0.006	0.0384	0.0578
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.006	0.0384	0.0915
Brugia malayi	methionyl-tRNA synthetase	0.0355	0.4047	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0041	0.0159	0.0357
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.016	0.0145
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0053	0.0093
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.006	0.0384	0.0301
Schistosoma mansoni	methionine-tRNA synthetase	0.0136	0.1326	0.325
Brugia malayi	Muscleblind-like protein	0.0148	0.1478	0.3627
Schistosoma mansoni	leucyl-tRNA synthetase	0.0136	0.1326	0.325
Echinococcus multilocularis	muscleblind protein	0.0148	0.1478	0.1465
Treponema pallidum	methionyl-tRNA synthetase	0.0136	0.1326	0.2868
Treponema pallidum	leucyl-tRNA synthetase	0.0136	0.1326	0.2868
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.006	0.0384	0.037
Brugia malayi	ImpB/MucB/SamB family protein	0.0041	0.0159	0.0357
Toxoplasma gondii	exonuclease III APE	0.006	0.0384	0.0915
Brugia malayi	RNA binding protein	0.007	0.0509	0.1225
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.006	0.0384	0.0578
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.0409	0.0976
Brugia malayi	Pre-SET motif family protein	0.0033	0.0053	0.0093
Echinococcus multilocularis	dna polymerase eta	0.007	0.0517	0.0502
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0325	0.3667	1
Leishmania major	leucyl-tRNA synthetase, putative	0.0136	0.1326	0.1564
Loa Loa (eye worm)	glutaminase 2	0.0287	0.3202	0.7903
Loa Loa (eye worm)	RNA binding protein	0.007	0.0509	0.1225
Giardia lamblia	Leucyl-tRNA synthetase	0.0136	0.1326	0.325
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0091	0.0767	0.0814
Giardia lamblia	DINP protein human, muc B family	0.0041	0.0159	0.0357
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0053	0.0037
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0305	0.342	0.437
Echinococcus multilocularis	leucyl tRNA synthetase	0.0136	0.1326	0.1313
Leishmania major	DNA polymerase eta, putative	0.0042	0.0162	0.0004
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.006	0.0384	0.0915
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1326	0.325
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.016	0.0359
Echinococcus multilocularis	tar DNA binding protein	0.007	0.0509	0.0495
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0159	0.161	0.3731
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0041	0.0159	0.0144
Onchocerca volvulus		0.0033	0.0053	0.0131
Mycobacterium ulcerans	leucyl-tRNA synthetase	0.0136	0.1326	0.3
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0509	0.1225
Loa Loa (eye worm)	tyrosyl-tRNA synthetase	0.022	0.2367	0.5833
Schistosoma mansoni	ap endonuclease	0.006	0.0384	0.0915
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.0355	0.4047	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0509	0.1225
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0053	0.0093
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Plasmodium vivax	methionine--tRNA ligase, putative	0.0355	0.4047	1
Brugia malayi	ImpB/MucB/SamB family protein	0.007	0.0517	0.1243
Trypanosoma cruzi	DNA polymerase eta, putative	0.007	0.0517	0.0479
Mycobacterium ulcerans	methionyl-tRNA synthetase	0.0355	0.4047	1
Plasmodium vivax	SET domain protein, putative	0.0033	0.0053	0.0093
Brugia malayi	hypothetical protein	0.0168	0.1725	0.424
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0325	0.3667	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0159	0.0209
Plasmodium falciparum	methionine--tRNA ligase, putative	0.0136	0.1326	0.325
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0042	0.0162	0.0364
Loa Loa (eye worm)	hypothetical protein	0.007	0.0517	0.1243
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0159	0.161	0.3731
Wolbachia endosymbiont of Brugia malayi	leucyl-tRNA synthetase	0.0136	0.1326	0.2571
Brugia malayi	Pre-SET motif family protein	0.0229	0.2483	0.6121
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1326	0.325
Mycobacterium ulcerans	glutaminase	0.0287	0.3202	0.7825
Trypanosoma cruzi	DNA polymerase eta, putative	0.0042	0.0162	0.0004
Brugia malayi	protein ZK524.3	0.0136	0.1326	0.325
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0509	0.1225
Trypanosoma brucei	unspecified product	0.0041	0.0159	0.0209
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0091	0.0767	0.0814
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Echinococcus granulosus	tar DNA binding protein	0.007	0.0509	0.1225
Leishmania major	methionyl-tRNA synthetase, putative	0.0355	0.4047	0.5211
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.006	0.0384	0.0915
Loa Loa (eye worm)	TAR-binding protein	0.007	0.0509	0.1225
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.006	0.0384	0.0301
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0041	0.0159	0.0357
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.006	0.0384	0.0915
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0509	0.1225
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0305	0.342	0.437
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.011	0.1012	0.1143
Onchocerca volvulus		0.0168	0.1725	0.5977
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0041	0.0159	0.0357
Plasmodium vivax	hypothetical protein, conserved	0.0136	0.1326	0.325
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0509	0.1225
Plasmodium vivax	methionine--tRNA ligase, putative	0.0136	0.1326	0.325
Echinococcus multilocularis	methionine tRNA synthetase	0.0355	0.4047	0.4038
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.006	0.0384	0.0641
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0053	0.0093
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0093	0.0193
Loa Loa (eye worm)	glutaminase	0.0287	0.3202	0.7903
Trypanosoma brucei	DNA polymerase eta, putative	0.007	0.0517	0.0678
Schistosoma mansoni	DNA polymerase eta	0.007	0.0517	0.1243
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Leishmania major	DNA polymerase eta, putative	0.007	0.0517	0.0479
Plasmodium falciparum	methionine--tRNA ligase	0.0355	0.4047	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0325	0.3667	0.9022
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.006	0.0384	0.0301
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.0509	0.1225
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0053	0.0093
Toxoplasma gondii	tRNA ligases class I (M) protein	0.0136	0.1326	0.325
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0098	0.0856	0.2086
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0091	0.0767	0.1006
Toxoplasma gondii	methionyl-tRNA synthetase	0.0355	0.4047	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1478	0.3627
Echinococcus granulosus	dna polymerase eta	0.007	0.0517	0.1243
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0053	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0136	0.1326	0.325
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0053	0.0093
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0053	0.0037
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0159	0.0209
Echinococcus granulosus	muscleblind protein	0.0148	0.1478	0.3627

Activities

No activities found for this compound.

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: CHEMBL534276

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 1029795