TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 283.325 | Formula: C16H17N3O2
H donors: 2 H acceptors: 3 LogP: 2.77 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCC(/N=C/1\C(=C(\C1=N/c1ccc(cc1)C#N)O)O)CC
InChi: 1S/C16H17N3O2/c1-3-11(4-2)18-13-14(16(21)15(13)20)19-12-7-5-10(9-17)6-8-12/h5-8,11,20-21H,3-4H2,1-2H3/b18-13-,19-14-
InChiKey: TZFSILRRCPKEIT-SXQSXHJWSA-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
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0569	0.3121	0.5211
Echinococcus granulosus	histone lysine methyltransferase setb	0.0063	0.0226	0.1383
Brugia malayi	Pre-SET motif family protein	0.0437	0.2365	1
Schistosoma mansoni	glutaminase	0.0299	0.1579	1
Onchocerca volvulus		0.0173	0.0856	0.2534
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0139	0.0665	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519
Brugia malayi	glutaminase DH11.1	0.0299	0.1579	0.6587
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0121	0.0561	0.0512
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0063	0.0942
Plasmodium vivax	SET domain protein, putative	0.0063	0.0226	1
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0173	0.0856	1
Echinococcus multilocularis	transcription factor Dp 1	0.0081	0.033	0.2797
Trichomonas vaginalis	set domain proteins, putative	0.0497	0.271	0.5784
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.1047	0.5855	1
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0121	0.0561	0.8431
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0121	0.0561	0.5964
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0569	0.3121	0.3522
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0139	0.0665	0.2617
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0139	0.0665	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0139	0.0665	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0129	0.0606	0.6587
Echinococcus granulosus	transcription factor Dp 1	0.0081	0.033	0.2797
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.032	0.1698	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0063	0.0226	1
Trichomonas vaginalis	glutaminase, putative	0.0299	0.1579	0.3254
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0173	0.0856	0.3445
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519
Trypanosoma brucei	hypothetical protein, conserved	0.0049	0.0146	0.2193
Schistosoma mansoni	lipoxygenase	0.009	0.0384	0.1168
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0139	0.0665	0.3347
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0121	0.0561	0.0958
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0049	0.0146	0.0249
Schistosoma mansoni	lipoxygenase	0.0129	0.0606	0.281
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0156	0.0762	0.1079
Loa Loa (eye worm)	glutaminase 2	0.0299	0.1579	0.6587
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0569	0.3121	0.533
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0113	0.0514	0.1961
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0125	0.1881
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0139	0.0665	0.2617
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.1772	1	1
Leishmania major	phosphopantetheinyl transferase-like protein	0.0049	0.0146	0.2193
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.1047	0.5855	0.6738
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0139	0.0665	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0325	0.1729	0.2953
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0063	0.0226	0.1383
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.006	0.0213	0.1203
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0437	0.2365	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Treponema pallidum	fructose-bisphosphate aldolase	0.032	0.1698	0.1575
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.1047	0.5855	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0156	0.0762	0.1301
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0121	0.0561	0.2164
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0258	0.1341	0.2291
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1532	0.8629	0.8609
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0156	0.0762	0.0749
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0049	0.0146	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0084	0.1261
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0121	0.0561	0.2473
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1532	0.8629	1
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0049	0.0146	0.0024
Trichomonas vaginalis	conserved hypothetical protein	0.0826	0.4594	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0826	0.4594	0.4514
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0482	0.2623	0.448
Echinococcus granulosus	L aminoadipate semialdehyde	0.0173	0.0856	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0063	0.0942
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Loa Loa (eye worm)	glutaminase	0.0299	0.1579	0.6587
Trypanosoma brucei	unspecified product	0.0038	0.0084	0.1261
Onchocerca volvulus		0.0497	0.271	1
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0325	0.1729	0.1886
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0049	0.0146	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0226	0.071
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0129	0.0606	0.6587
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0121	0.0561	0.5964
Brugia malayi	Pre-SET motif family protein	0.0063	0.0226	0.071
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0482	0.2623	0.4339
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0139	0.0665	0.7393
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0173	0.0856	0.4652
Giardia lamblia	Fructose-bisphosphate aldolase	0.032	0.1698	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0139	0.0665	0.7393
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0325	0.1729	0.2773
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0826	0.4594	0.5255
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Chlamydia trachomatis	transglycolase/transpeptidase	0.0807	0.4484	0.4403
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0125	0.1881
Mycobacterium ulcerans	glutaminase	0.0299	0.1579	0.171
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0856	0.3445
Treponema pallidum	penicillin-binding protein (pbp-1)	0.1772	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.032	0.1698	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0139	0.0665	0.3245
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0121	0.0561	0.0512
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0826	0.4594	0.7791
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0063	0.0226	0.1383
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0125	0.1881
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.032	0.1698	0.3519

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.34 uM	In vitro inhibitory concentration that relaxes KCL induced contraction in rat detrusor strips by 50%	ChEMBL.	10737752

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 21759