TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.495 | Formula: C23H29N3O3
H donors: 2 H acceptors: 2 LogP: 2.16 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)CNC(=O)[C@H]1CNCCN1C(=O)CCCc1ccccc1
InChi: 1S/C23H29N3O3/c1-29-20-11-5-10-19(15-20)16-25-23(28)21-17-24-13-14-26(21)22(27)12-6-9-18-7-3-2-4-8-18/h2-5,7-8,10-11,15,21,24H,6,9,12-14,16-17H2,1H3,(H,25,28)/t21-/m1/s1
InChiKey: PRMXDYNAXMWVCY-OAQYLSRUSA-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
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0416	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0416	0.1162
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0416	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0416	0.1162
Brugia malayi	Carboxylesterase family protein	0.0138	0.3577	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0025	0.0612
Onchocerca volvulus		0.0037	0.0416	0.4933
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138	0.3577	1
Echinococcus granulosus	acetylcholinesterase	0.0138	0.3577	0.3577
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0416	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.6575	1
Leishmania major	hypothetical protein, conserved	0.0037	0.0416	1
Onchocerca volvulus		0.0024	0.0025	0.0302
Echinococcus granulosus	acetylcholinesterase	0.0138	0.3577	0.3577
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0025	0.0071
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0416	0.0632
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0416	0.0632
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0416	0.5
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0416	1
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3577	1
Onchocerca volvulus		0.005	0.0843	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0025	0.0612
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0416	0.0632
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0416	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0843	0.2357
Brugia malayi	Carboxylesterase family protein	0.0138	0.3577	1
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.3577	0.3577
Brugia malayi	beta-lactamase family protein	0.0037	0.0416	0.1162
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0416	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0416	0.1162
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0025	0.0612
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0416	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0416	0.0632
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0416	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0416	0.0416
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0025	0.0071
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0025	0.0612
Brugia malayi	beta-lactamase	0.0037	0.0416	0.1162
Onchocerca volvulus		0.0037	0.0416	0.4933
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0416	0.1162
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0025	0.0612
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0416	1
Echinococcus granulosus	carboxylesterase 5A	0.0138	0.3577	0.3577
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0843	0.2357
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0416	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0416	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0025	0.0612
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0416	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0025	0.0612
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0025	0.0039
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0025	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0138	0.3577	0.3577
Loa Loa (eye worm)	acetylcholinesterase 1	0.0138	0.3577	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0025	0.0612
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0025	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0416	0.1162
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0025	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0025	0.0071
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0416	0.0632
Toxoplasma gondii	ABC1 family protein	0.0037	0.0416	0.5
Onchocerca volvulus		0.0037	0.0416	0.4933
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3577	1
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.3577	0.3577
Brugia malayi	beta-lactamase family protein	0.0037	0.0416	0.1162
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0416	0.0416
Loa Loa (eye worm)	carboxylesterase	0.0138	0.3577	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0416	0.0632
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0416	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0416	0.1162
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0416	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0025	0.0039
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0416	0.0632
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0416	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0025	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0416	0.1162
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0416	0.1162
Trichomonas vaginalis	esterase, putative	0.0037	0.0416	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0416	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0025	0.0071
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0416	1
Echinococcus multilocularis	tumor protein p63	0.0344	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0025	0.0071
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0416	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0416	0.1162
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0416	1
Mycobacterium ulcerans	lipase LipD	0.0037	0.0416	1

Activities

No activities found for this compound.

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: CHEMBL531566

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 1028157