TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.472 | Formula: C21H19N5O3S
H donors: 1 H acceptors: 5 LogP: 3.53 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CN(c1ccccc1)C(=O)CSc1n[nH]c2c(n1)nc1c2cccc1
InChi: 1S/C21H19N5O3S/c1-2-29-18(28)12-26(14-8-4-3-5-9-14)17(27)13-30-21-23-20-19(24-25-21)15-10-6-7-11-16(15)22-20/h3-11,24H,2,12-13H2,1H3
InChiKey: NXEGTMWVJGBRLK-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

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
Schistosoma mansoni	hypothetical protein	0.0034	0.0164	0.0542
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Loa Loa (eye worm)	pax transcription factor protein 2	0.0564	1	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0159	0.2486	0.8404
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0185	0.2958	1
Trypanosoma cruzi	macrophage infectivity potentiator, precursor, putative	0.0025	0.0004	0.0014
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0025	0.0004	0.0004
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0187	0.0493
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.1298	0.1298
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0187	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0004	0.0004
Leishmania major	peptidylprolyl isomerase-like protein	0.0185	0.2958	1
Toxoplasma gondii	peptidyl-prolyl isomerase FKBP12, putative	0.0025	0.0004	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0159	0.2486	0.2486
Leishmania major	FKBP-type peptidyl-prolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0187	0.0618
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0185	0.2958	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0025	0.0004	0.0004
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0025	0.0004	0.0004
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0025	0.0004	0.0004
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0804	0.0804
Onchocerca volvulus		0.0035	0.0187	0.0183
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0457	0.0457
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0187	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0164	0.0164
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0164	0.0164
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0185	0.2958	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0187	0.0493
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0187	0.0187
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0185	0.2958	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0187	0.0632
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0187	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0187	0.0632
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0804	0.2707
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0187	0.0618
Brugia malayi	Serotonin receptor	0.0368	0.6357	0.6357
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0025	0.0004	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0187	0.0493
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.1298	0.4381
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0185	0.2958	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0187	0.0187
Loa Loa (eye worm)	hypothetical protein	0.005	0.0457	0.0457
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0187	0.0187
Brugia malayi	TAR-binding protein	0.0069	0.0804	0.0804
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Plasmodium vivax	peptidyl-prolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Trypanosoma brucei	hypothetical protein, conserved	0.0025	0.0004	0.0014
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0025	0.0004	0.0225
Leishmania major	fk506-binding protein 1-like protein	0.0185	0.2958	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0187	0.0618
Trichomonas vaginalis	immunophilin, putative	0.0185	0.2958	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0185	0.2958	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0159	0.2486	0.8404
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.1298	0.4381
Trypanosoma brucei	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0185	0.2958	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0185	0.2958	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0187	0.0187
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0185	0.2958	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0187	0.0493
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0187	0.0632
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0187	0.0493
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0185	0.2958	1
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0804	0.0804
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0804	0.2707
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0185	0.2958	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0187	0.0187
Onchocerca volvulus		0.0035	0.0187	0.0183
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0025	0.0004	0.5
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0185	0.2958	1
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0185	0.2958	1
Echinococcus multilocularis	fk506 binding protein	0.0185	0.2958	1
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0185	0.2958	0.2958
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0187	0.0493
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0187	0.0618
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0187	0.0493
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0187	0.0618
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0804	0.2707
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0804	0.2707
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0187	0.0493
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.1298	0.4381
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0025	0.0004	0.0004
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0185	0.2958	0.2958
Brugia malayi	beta-lactamase family protein	0.0035	0.0187	0.0187
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0187	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0187	0.0187
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0457	0.0457
Toxoplasma gondii	ABC1 family protein	0.0035	0.0187	1
Leishmania major	peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative	0.0025	0.0004	0.0014
Mycobacterium ulcerans	lipase LipD	0.0035	0.0187	0.0618
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0187	0.0632
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0025	0.0004	0.0225
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0025	0.0004	0.5
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Trypanosoma brucei	macrophage infectivity potentiator, precursor, putative	0.0025	0.0004	0.0014
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0185	0.2958	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0187	1
Loa Loa (eye worm)	FKBP5 protein	0.0185	0.2958	0.2958
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0804	0.2707
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0187	0.0618
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0185	0.2958	0.2958
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.3711	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.1298	0.4381
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.1298	0.4381
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0187	0.0618
Brugia malayi	beta-lactamase family protein	0.0035	0.0187	0.0187
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0187	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0187	0.0187
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.1298	0.1298
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0457	0.0457
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0187	0.0187
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0187	0.0493
Schistosoma mansoni	immunophilin	0.0159	0.2486	0.8404
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0804	0.0804
Onchocerca volvulus		0.0035	0.0187	0.0183
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0185	0.2958	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0187	0.0493
Trichomonas vaginalis	fk506-binding protein, putative	0.0185	0.2958	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0187	0.0187
Leishmania major	peptidyl-prolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Schistosoma mansoni	immunophilin	0.0185	0.2958	1
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0804	0.2707
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.1298	0.4381
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0025	0.0004	0.0225
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0185	0.2958	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0185	0.2958	1
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0185	0.2958	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0187	0.0618
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0187	0.0618
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0025	0.0004	0.0014
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.1298	0.4381
Trichomonas vaginalis	esterase, putative	0.0035	0.0187	0.0618
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0025	0.0004	0.0004
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0185	0.2958	1
Brugia malayi	beta-lactamase	0.0035	0.0187	0.0187
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0804	0.0804
Onchocerca volvulus		0.0564	1	1
Brugia malayi	RNA binding protein	0.0069	0.0804	0.0804
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0187	0.0618
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0804	0.2707
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0185	0.2958	1
Schistosoma mansoni	immunophilin	0.0185	0.2958	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.3323 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	7.3753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1420439

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 1300036