TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 300.332 | Formula: C15H12N2O3S
H donors: 1 H acceptors: 2 LogP: 2.6 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)NC(=O)n1sc2c(c1=O)cccc2
InChi: 1S/C15H12N2O3S/c1-20-11-6-4-5-10(9-11)16-15(19)17-14(18)12-7-2-3-8-13(12)21-17/h2-9H,1H3,(H,16,19)
InChiKey: GUSBHKGVWSSHAE-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	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 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
Schistosoma mansoni	caspase-7 (C14 family)	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 mansoni	caspase-3 (C14 family)	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
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	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
Echinococcus granulosus	caspase	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
Trypanosoma brucei	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0033	0.0004	0.0099
Echinococcus granulosus	caspase	0.012	0.0155	0.6805
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0033	0.0004	0.0108
Plasmodium vivax	cysteine--tRNA ligase, putative	0.0084	0.0093	0.4041
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0227	0.6803
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0115	0.0147	0.0133
Echinococcus granulosus	caspase 2	0.0032	0.0002	0.0098
Onchocerca volvulus		0.0115	0.0146	0.3748
Plasmodium falciparum	glutathione reductase	0.0051	0.0034	0.1429
Echinococcus granulosus	cysteinyl tRNA synthetase	0.0084	0.0093	0.4099
Brugia malayi	dihydrofolate reductase family protein	0.0047	0.0028	0.0783
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	0.0033	0.0004	0.0108
Echinococcus multilocularis	caspase 3	0.0088	0.0099	0.4306
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0162	0.0228	1
Mycobacterium tuberculosis	Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG	0.0134	0.018	0.0166
Mycobacterium ulcerans	thymidylate synthase	0.0115	0.0146	0.0142
Loa Loa (eye worm)	norepinephrine transporter	0.0162	0.0227	0.6803
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0032	0.0002	0.0008
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0115	0.0146	0.0132
Chlamydia trachomatis	UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase	0.0183	0.0265	0.535
Plasmodium falciparum	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0033	0.0004	0.0099
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.0794	0.1325	0.1313
Loa Loa (eye worm)	thioredoxin reductase	0.0051	0.0034	0.0978
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0059	0.0045
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0033	0.0004	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0093	0.2752
Onchocerca volvulus		0.0253	0.0387	1
Trypanosoma brucei	cysteinyl-tRNA synthetase, putative	0.0084	0.0093	0.4036
Onchocerca volvulus		0.0084	0.0093	0.237
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0128	0.0169	0.0156
Loa Loa (eye worm)	serotonin transporter b	0.0162	0.0227	0.6803
Mycobacterium tuberculosis	Probable oxidoreductase	0.0128	0.0169	0.0156
Loa Loa (eye worm)	dihydrofolate reductase	0.0047	0.0028	0.0783
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0047	0.0028	0.0014
Brugia malayi	Dihydrofolate reductase	0.0047	0.0028	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0002	0.0006
Toxoplasma gondii	thioredoxin reductase	0.0051	0.0034	0.1436
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0047	0.0028	0.0014
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0115	0.0147	0.0133
Mycobacterium tuberculosis	Hypothetical protein	0.0055	0.0042	0.0028
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0033	0.0004	0.0099
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0059	0.2536
Loa Loa (eye worm)	thymidylate synthase	0.0115	0.0146	0.4353
Echinococcus multilocularis	caspase 2	0.0032	0.0002	0.0008
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0084	0.0093	0.4046
Echinococcus granulosus	serotonin transporter	0.0162	0.0227	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0032	0.0002	0.0006
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0033	0.0004	0.0099
Brugia malayi	Pre-SET motif family protein	0.0223	0.0333	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0051	0.0034	0.002
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0059	0.2545
Echinococcus granulosus	dihydrofolate reductase	0.0047	0.0028	0.1231
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0059	0.0055
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0051	0.0034	0.1438
Onchocerca volvulus	Cell death protein 3 homolog	0.0032	0.0002	0.0005
Brugia malayi	glutathione reductase	0.0051	0.0034	0.0978
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0162	0.0227	0.6803
Brugia malayi	cysteinyl tRNA synthetase protein 1	0.0084	0.0093	0.2752
Trypanosoma cruzi	trypanothione reductase, putative	0.0051	0.0034	0.1429
Giardia lamblia	Cysteinyl-tRNA synthetase	0.0084	0.0093	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0059	0.2612
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0059	0.2545
Onchocerca volvulus		0.0162	0.0227	0.5858
Mycobacterium ulcerans	glycosyltransferase	0.0039	0.0014	0.001
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0059	0.2545
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0162	0.0228	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0055	0.0042	0.1745
Schistosoma mansoni	caspase-7 (C14 family)	0.0032	0.0002	0.0008
Echinococcus granulosus	thymidylate synthase	0.0115	0.0146	0.6431
Mycobacterium tuberculosis	Probable dehydrogenase	0.0115	0.0147	0.0133
Onchocerca volvulus		0.0033	0.0004	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0227	0.6803
Brugia malayi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0033	0.0004	0.0073
Leishmania major	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0033	0.0004	0.0099
Brugia malayi	thymidylate synthase	0.0115	0.0146	0.4353
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0162	0.0228	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase	0.0183	0.0265	0.1393
Loa Loa (eye worm)	cysteinyl tRNA synthetase 1	0.0084	0.0093	0.2752
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.012	0.0155	0.6805
Brugia malayi	Thioredoxin reductase	0.0051	0.0034	0.0978
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	0.0033	0.0004	0.0196
Mycobacterium ulcerans	undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase	0.0183	0.0265	0.026
Trypanosoma brucei	trypanothione reductase	0.0051	0.0034	0.1429
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0059	0.0055
Brugia malayi	Cell death protein 3 precursor	0.0032	0.0002	0.0006
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.0084	0.0093	0.0089
Echinococcus granulosus	thioredoxin glutathione reductase	0.0051	0.0034	0.1514
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0115	0.0147	0.0133
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0032	0.0002	0.0008
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0794	0.1325	0.1321
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0794	0.1325	1
Echinococcus granulosus	caspase 3	0.0088	0.0099	0.4357
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	0.0302	0.0471	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0128	0.0169	0.0156
Schistosoma mansoni	caspase-3 (C14 family)	0.012	0.0155	0.6776
Echinococcus multilocularis	cysteinyl tRNA synthetase	0.0084	0.0093	0.4046
Trichomonas vaginalis	glucosaminephosphotransferase, putative	0.0033	0.0004	0.0058
Chlamydia trachomatis	cysteine--tRNA ligase	0.0084	0.0093	0.1473
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0059	0.2542
Leishmania major	cysteinyl-tRNA synthetase, putative	0.0084	0.0093	0.4036
Echinococcus granulosus	leucyl tRNA synthetase	0.0084	0.0093	0.4099
Mycobacterium tuberculosis	Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC	0.5791	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0002	0.0008
Plasmodium vivax	thioredoxin reductase, putative	0.0051	0.0034	0.1436
Leishmania major	trypanothione reductase	0.0051	0.0034	0.1429
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0032	0.0002	0.0008
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0002	0.009
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0162	0.0228	1
Plasmodium vivax	N-acetylglucosamine-1-phosphate transferase, putative	0.0033	0.0004	0.0107
Mycobacterium leprae	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.0794	0.1325	0.1313
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0162	0.0227	1
Treponema pallidum	undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase	0.0183	0.0265	0.4547
Plasmodium falciparum	cysteine--tRNA ligase	0.0084	0.0093	0.4036
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0227	0.6803
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0115	0.0147	0.0133
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0084	0.0093	0.4036
Mycobacterium leprae	ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG	0.0134	0.018	0.0166
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0128	0.0169	0.0156
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.0042	0.1023
Echinococcus multilocularis	caspase	0.012	0.0155	0.6776
Trichomonas vaginalis	set domain proteins, putative	0.0253	0.0387	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0162	0.0228	1
Loa Loa (eye worm)	glutathione reductase	0.0051	0.0034	0.0978
Echinococcus multilocularis	serotonin transporter	0.0162	0.0227	1
Plasmodium vivax	glutathione reductase, putative	0.0051	0.0034	0.1436
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0223	0.0333	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0115	0.0147	0.0133
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0115	0.0146	0.0132
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0032	0.0002	0.0008
Schistosoma mansoni	dihydrofolate reductase	0.0047	0.0028	0.1151
Toxoplasma gondii	glycosyl transferase, group 4 family protein	0.0033	0.0004	0.0107
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0162	0.0227	0.6803
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0059	0.0055
Echinococcus multilocularis	dihydrofolate reductase	0.0047	0.0028	0.1151
Echinococcus multilocularis	caspase 8	0.0032	0.0002	0.0008
Toxoplasma gondii	cysteine-tRNA synthetase (CysRS)	0.0084	0.0093	0.4041
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0002	0.0006
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0084	0.0093	0.4046
Plasmodium falciparum	cysteine--tRNA ligase	0.0084	0.0093	0.4036
Schistosoma mansoni	caspase-7 (C14 family)	0.012	0.0155	0.6776
Schistosoma mansoni	sodium/chloride dependent transporter	0.0162	0.0227	1
Plasmodium falciparum	thioredoxin reductase	0.0051	0.0034	0.1429
Treponema pallidum	sodium- and chloride- dependent transporter	0.0162	0.0227	0.3554
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.012	0.0155	0.6776
Echinococcus granulosus	caspase 8	0.0032	0.0002	0.0098
Echinococcus multilocularis	thymidylate synthase	0.0115	0.0146	0.6399
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0162	0.0228	1
Trichomonas vaginalis	cysteinyl-tRNA synthetase, putative	0.0084	0.0093	0.2366
Entamoeba histolytica	cysteinyl-tRNA synthetase, putative	0.0084	0.0093	1
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.5791	1	1
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0084	0.0093	0.4036
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0115	0.0146	0.6399
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0047	0.0028	0.0024
Brugia malayi	hypothetical protein	0.0055	0.0042	0.1193
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0004	0.0073
Plasmodium vivax	metacaspase 1, putative	0.0032	0.0002	0.0008
Mycobacterium tuberculosis	Probable reductase	0.0115	0.0147	0.0133
Chlamydia trachomatis	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.0302	0.0471	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.167 uM	Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis	ChEMBL.	23632366

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: CHEMBL2391918

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 1779893