TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.46 | Formula: C21H29NO2
H donors: 1 H acceptors: 2 LogP: 4.57 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C=C(N)C(=O)C=C1C[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCCC2=C)C
InChi: 1S/C21H29NO2/c1-13-6-5-7-19-20(13,3)9-8-14(2)21(19,4)12-15-10-18(24)16(22)11-17(15)23/h10-11,14,19H,1,5-9,12,22H2,2-4H3/t14-,19+,20-,21+/m0/s1
InChiKey: BKWLVIFXGPBQDJ-MYDCNYLUSA-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
Trypanosoma cruzi	metallo-peptidase, Clan MH, Family M20	0.0167	0.5438	1
Brugia malayi	Cytochrome P450 family protein	0.0063	0.1374	0.1587
Trypanosoma cruzi	metacaspase, putative	0.0083	0.2169	0.3989
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.061	0.0397
Trichomonas vaginalis	Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase	0.0167	0.5438	0.4312
Onchocerca volvulus	Cell death protein 3 homolog	0.0133	0.4095	0.3897
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.095	0.1098
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.095	0.074
Trypanosoma cruzi	metacaspase, putative	0.0083	0.2169	0.3989
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0083	0.2169	1
Brugia malayi	hypothetical protein	0.0049	0.0854	0.0987
Trypanosoma cruzi	metacaspase 5, putative	0.0083	0.2169	0.3989
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Loa Loa (eye worm)	aspartyl aminopeptidase	0.0167	0.5438	0.6282
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0071	0.1678	0.16
Echinococcus granulosus	caspase 3	0.017	0.5541	0.6192
Echinococcus granulosus	aspartyl aminopeptidase	0.0167	0.5438	0.6071
Brugia malayi	Pre-SET motif family protein	0.025	0.8656	1
Brugia malayi	Pre-SET motif family protein	0.0036	0.0324	0.0374
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.095	0.074
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Loa Loa (eye worm)	jmjC domain-containing protein	0.0071	0.1678	0.1938
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.095	0.0796
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2169	0.2506
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.095	0.074
Trypanosoma brucei	aspartyl aminopeptidase, putative	0.0167	0.5438	1
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.2169	0.0236
Onchocerca volvulus		0.0049	0.0854	0.0548
Trypanosoma cruzi	aspartyl aminopeptidase, putative	0.0167	0.5438	1
Echinococcus granulosus	caspase	0.0253	0.8782	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0083	0.2169	0.2506
Trichomonas vaginalis	Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase	0.0167	0.5438	0.4312
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.095	0.1098
Mycobacterium leprae	PROBABLE AMINOPEPTIDASE PEPC	0.0167	0.5438	0.5
Trypanosoma cruzi	metacaspase 5, putative	0.0083	0.2169	0.3989
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0083	0.2169	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Trypanosoma brucei	metacaspase	0.0083	0.2169	0.3989
Brugia malayi	Cell death protein 3 precursor	0.0133	0.4095	0.4731
Brugia malayi	Aspartyl aminopeptidase	0.0167	0.5438	0.6282
Echinococcus multilocularis	caspase 8	0.0083	0.2169	0.2182
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5438	0.6282
Trypanosoma cruzi	metacaspase, putative	0.0083	0.2169	0.3989
Trypanosoma brucei	metacaspase MCA3	0.0083	0.2169	0.3989
Brugia malayi	jmjC domain containing protein	0.0071	0.1678	0.1938
Schistosoma mansoni	caspase-7 (C14 family)	0.0253	0.8782	1
Schistosoma mansoni	aspartyl aminopeptidase (M18 family)	0.0167	0.5438	0.6047
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.095	0.074
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.095	0.074
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0071	0.1678	0.1651
Mycobacterium tuberculosis	Probable aminopeptidase PepC	0.0167	0.5438	0.5
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0083	0.2169	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0071	0.1678	0.16
Echinococcus multilocularis	aspartyl aminopeptidase	0.0167	0.5438	0.6047
Echinococcus granulosus	caspase 2	0.0133	0.4095	0.4492
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.061	0.0339
Echinococcus granulosus	apoptotic protease activating factor 1	0.0049	0.0854	0.0684
Loa Loa (eye worm)	cytochrome P450 family protein	0.0063	0.1374	0.1587
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.025	0.8656	1
Plasmodium falciparum	M18 aspartyl aminopeptidase	0.0167	0.5438	1
Schistosoma mansoni	hypothetical protein	0.0043	0.061	0.0339
Entamoeba histolytica	aminopeptidase, putative	0.0167	0.5438	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0324	0.0374
Trypanosoma brucei	aspartyl aminopeptidase, putative	0.0167	0.5438	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0854	0.0627
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.061	0.0339
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Trypanosoma cruzi	metacaspase, putative	0.0083	0.2169	0.3989
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0324	0.006
Trichomonas vaginalis	Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase	0.0167	0.5438	0.4312
Entamoeba histolytica	aspartyl aminopeptidase, putative	0.0167	0.5438	1
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0049	0.0854	0.0627
Plasmodium vivax	metacaspase 1, putative	0.0083	0.2169	0.3608
Echinococcus granulosus	caspase 8	0.0083	0.2169	0.2229
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.2169	0.0236
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.2169	0.0236
Plasmodium vivax	M18 aspartyl aminopeptidase, putative	0.0167	0.5438	1
Trypanosoma brucei	metacaspase 5, putative	0.0083	0.2169	0.3989
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.1678	0.16
Loa Loa (eye worm)	hypothetical protein	0.0167	0.5438	0.6282
Schistosoma mansoni	caspase-3 (C14 family)	0.0253	0.8782	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0071	0.1678	0.1651
Brugia malayi	hypothetical protein	0.0043	0.061	0.0705
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.1678	0.16
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.2169	0.0236
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0027	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.095	0.0796
Schistosoma mansoni	caspase-7 (C14 family)	0.0133	0.4095	0.4458
Loa Loa (eye worm)	hypothetical protein	0.0133	0.4095	0.4731
Trypanosoma brucei	Metacaspase-4	0.0083	0.2169	0.3989
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0253	0.8782	1
Plasmodium vivax	hypothetical protein, conserved	0.0083	0.2169	0.3608
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0854	0.0987
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0253	0.8782	1
Brugia malayi	jmjC domain containing protein	0.0071	0.1678	0.1938
Echinococcus multilocularis	caspase	0.0253	0.8782	1
Leishmania major	aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20	0.0167	0.5438	1
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.2169	0.0236
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.2169	0.0236
Echinococcus multilocularis	caspase 2	0.0133	0.4095	0.4458
Schistosoma mansoni	aspartyl aminopeptidase (M18 family)	0.0167	0.5438	0.6047
Echinococcus multilocularis	caspase 3	0.017	0.5541	0.6169
Trypanosoma brucei	metacaspase MCA2	0.0083	0.2169	0.3989
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0083	0.2169	0.2182
Trichomonas vaginalis	set domain proteins, putative	0.0284	1	1
Leishmania major	metacaspase, putative	0.0083	0.2169	0.3989
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0071	0.1678	0.16
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0083	0.2169	0.0236

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antifungal activity against Candida albicans at 100 ug/ml	ChEMBL.	20230038
Activity (functional)		Antibacterial activity against Escherichia coli at 100 ug/ml	ChEMBL.	20230038

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: CHEMBL1094938

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1123219