TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 559.679 | Formula: C30H33N5O4S
H donors: 3 H acceptors: 3 LogP: 5.88 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1nc2c(s1)cc(cc2)N1CCOCC1)N/N=C/c1ccc(cc1O)OCc1ccc(cc1)C(C)(C)C
InChi: 1S/C30H33N5O4S/c1-30(2,3)22-7-4-20(5-8-22)19-39-24-10-6-21(26(36)17-24)18-31-34-28(37)33-29-32-25-11-9-23(16-27(25)40-29)35-12-14-38-15-13-35/h4-11,16-18,36H,12-15,19H2,1-3H3,(H2,32,33,34,37)/b31-18+
InChiKey: KEBCSFPPGRQIGF-FDAWAROLSA-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	caspase 3, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-3 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cell death protein 3 precursor	caspase 3, apoptosis-related cysteine peptidase	277 aa	253 aa	38.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	caspase 2	0.0032	0.002	0.0007
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1051	1	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	0.0623	0.0611
Echinococcus multilocularis	dihydrofolate reductase	0.1051	1	1
Trypanosoma brucei	transcription factor BTF3, putative	0.0035	0.005	0.0083
Onchocerca volvulus	Glucosylceramidase homolog	0.017	0.1373	0.3471
Trichomonas vaginalis	glucosylceramidase, putative	0.0259	0.2247	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.0675	0.0675
Echinococcus granulosus	chromobox protein 1	0.0068	0.0375	0.0363
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0081	0.0205
Brugia malayi	hypothetical protein	0.0434	0.3957	0.3949
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0045	0.0032
Leishmania major	basic transcription factor 3a, putative	0.0035	0.005	0.0083
Schistosoma mansoni	hypothetical protein	0.0068	0.0369	0.0356
Brugia malayi	jmjC domain containing protein	0.0094	0.0623	0.0611
Trichomonas vaginalis	glucosylceramidase, putative	0.017	0.1373	0.6077
Trichomonas vaginalis	glucosylceramidase, putative	0.0259	0.2247	1
Brugia malayi	Dihydrofolate reductase	0.1051	1	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0259	0.2247	0.2237
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0402	0.3642	1
Loa Loa (eye worm)	hypothetical protein	0.0434	0.3957	0.3957
Schistosoma mansoni	caspase-7 (C14 family)	0.0032	0.002	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0675	0.0675
Loa Loa (eye worm)	heterochromatin protein 1	0.0068	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0013	0.0013
Brugia malayi	Cell death protein 3 precursor	0.0032	0.002	0.0007
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.012	0.088	0.0869
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0402	0.3642	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.0675	0.0663
Loa Loa (eye worm)	ICD-1 protein	0.0035	0.005	0.005
Onchocerca volvulus		0.0148	0.1156	0.2922
Schistosoma mansoni	transcription factor btf3	0.0035	0.005	0.0037
Onchocerca volvulus	Cell death protein 3 homolog	0.0032	0.002	0.0051
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0032	0.002	0.0007
Trichomonas vaginalis	glucosylceramidase, putative	0.0259	0.2247	1
Brugia malayi	beta-NAC-like protein	0.0035	0.005	0.0037
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0402	0.3642	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0081	0.0274
Schistosoma mansoni	lozenge	0.0054	0.0239	0.0227
Entamoeba histolytica	hypothetical protein	0.0035	0.0051	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0081	0.0081
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1051	1	0.5
Echinococcus multilocularis	Protein lozenge	0.0054	0.0239	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0369	0.0369
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0402	0.3642	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0081	0.0274
Entamoeba histolytica	hypothetical protein	0.0035	0.0051	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1463	0.648
Echinococcus granulosus	caspase 8	0.0032	0.002	0.0007
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0402	0.3642	1
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.0434	0.0422
Echinococcus granulosus	transcription factor btf3	0.0035	0.005	0.0037
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0815	0.7685	0.7682
Echinococcus multilocularis	caspase	0.012	0.088	0.0869
Echinococcus multilocularis	chromobox protein 1	0.0068	0.0375	0.0363
Schistosoma mansoni	chromobox protein	0.0068	0.0375	0.0363
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0051	0.0039
Echinococcus granulosus	chromobox protein 1	0.0068	0.0375	0.0363
Schistosoma mansoni	dihydrofolate reductase	0.1051	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0369	0.0356
Trichomonas vaginalis	glucosylceramidase, putative	0.017	0.1373	0.6077
Plasmodium vivax	basic transcription factor 3b, putative	0.0035	0.005	0.0083
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0051	0.0039
Schistosoma mansoni	caspase-7 (C14 family)	0.012	0.088	0.0869
Echinococcus granulosus	caspase	0.012	0.088	0.0869
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0402	0.3642	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	0.0623	0.0611
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0045	0.0032
Brugia malayi	Heterochromatin protein 1	0.0068	0.0375	0.0363
Trichomonas vaginalis	glucosylceramidase, putative	0.0259	0.2247	1
Loa Loa (eye worm)	dihydrofolate reductase	0.1051	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.017	0.1373	0.6077
Loa Loa (eye worm)	hypothetical protein	0.0032	0.002	0.002
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.0375	0.1593
Echinococcus multilocularis	caspase 3	0.0088	0.0566	0.0554
Brugia malayi	chromobox protein homolog 3	0.0038	0.0081	0.0068
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0109	0.0401
Trypanosoma cruzi	transcription factor btf3, putative	0.0035	0.005	0.0083
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0096	0.0083
Echinococcus multilocularis	chromobox protein 1	0.0068	0.0375	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0434	0.3957	0.3957
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0109	0.0401
Echinococcus granulosus	caspase 3	0.0088	0.0566	0.0554
Entamoeba histolytica	hypothetical protein	0.0035	0.0051	1
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.005	0.0135
Trichomonas vaginalis	glucosylceramidase, putative	0.0179	0.1463	0.648
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.0284	0.0284
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.012	0.088	0.0869
Trichomonas vaginalis	glucosylceramidase, putative	0.017	0.1373	0.6077
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.005	0.0135
Echinococcus granulosus	dihydrofolate reductase	0.1051	1	1
Schistosoma mansoni	caspase-3 (C14 family)	0.012	0.088	0.0869
Loa Loa (eye worm)	runx1	0.0054	0.0239	0.0239
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0013	0.0013
Schistosoma mansoni	chromobox protein	0.0068	0.0375	0.0363
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0045	0.0032
Trichomonas vaginalis	glucosylceramidase, putative	0.0259	0.2247	1
Trichomonas vaginalis	glucosylceramidase, putative	0.017	0.1373	0.6077
Entamoeba histolytica	hypothetical protein	0.0035	0.0051	1
Brugia malayi	hypothetical protein	0.0148	0.1156	0.1145
Brugia malayi	jmjC domain containing protein	0.0035	0.0045	0.0032
Brugia malayi	hypothetical protein	0.0035	0.0051	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0032	0.002	0.002
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.0375	0.1593
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0096	0.0083
Plasmodium falciparum	basic transcription factor 3b, putative	0.0035	0.005	0.0083
Trichomonas vaginalis	glucosylceramidase, putative	0.017	0.1373	0.6077
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0032	0.002	0.0007
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0109	0.0277
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0259	0.2247	0.2247
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1051	1	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0045	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0186	0.0186
Trichomonas vaginalis	glucosylceramidase, putative	0.0259	0.2247	1
Chlamydia trachomatis	dihydrofolate reductase	0.1051	1	0.5
Onchocerca volvulus		0.0434	0.3957	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1156	0.1156
Toxoplasma gondii	NAC domain-containing protein	0.0035	0.005	0.0083
Trypanosoma cruzi	transcription factor btf3, putative	0.0035	0.005	0.0083
Schistosoma mansoni	hypothetical protein	0.0035	0.0051	0.0039
Echinococcus multilocularis	caspase 2	0.0032	0.002	0.0007
Echinococcus multilocularis	transcription factor btf3	0.0035	0.005	0.0037
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0051	0.0039
Trichomonas vaginalis	glucosylceramidase, putative	0.017	0.1373	0.6077
Echinococcus multilocularis	caspase 8	0.0032	0.002	0.0007
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.0675	0.0663
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0045	0.0045
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.005	0.0135

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 18.23 uM	Induction of procaspase 3 activity (unknown origin) using Ac-DEVD-pNa as substrate after 2 hrs	ChEMBL.	25171780
IC50 (functional)	= 0.24 umol/L	Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTT assay	ChEMBL.	25171780

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25171780

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: CHEMBL3357971

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 946201