TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 357.445 | Formula: C24H23NO2
H donors: 0 H acceptors: 3 LogP: 6.51 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCCc1ccc2c(c1)C(=O)c1c(C2=O)c(C)c2c(n1)cccc2)C
InChi: 1S/C24H23NO2/c1-14(2)7-6-8-16-11-12-18-19(13-16)24(27)22-21(23(18)26)15(3)17-9-4-5-10-20(17)25-22/h4-5,9-14H,6-8H2,1-3H3
InChiKey: GINLNPRDXAJVNL-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
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.089	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0312	0.0456
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0258	0.0376
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0897	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.089	0.1299
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.089	0.0883
Trypanosoma brucei	glucosidase, putative	0.0042	0.0897	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.089	0.0861
Brugia malayi	Bromodomain containing protein	0.0087	0.2721	0.3684
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.019	0.6849	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0897	1
Mycobacterium ulcerans	hypothetical protein	0.0042	0.089	0.4253
Schistosoma mansoni	hypothetical protein	0.0024	0.0168	0.0291
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.2002	0.2924
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0042	0.0897	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.205	0.3545
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.205	0.3545
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.089	0.1538
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.089	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.0886	0.1294
Brugia malayi	beta-lactamase family protein	0.0042	0.089	0.0883
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.089	0.0861
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0042	0.0897	1
Mycobacterium ulcerans	lipase LipD	0.0042	0.089	0.4253
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0031	0.0045
Echinococcus multilocularis	zinc finger protein	0.0023	0.0118	0.0173
Echinococcus multilocularis	lysosomal alpha glucosidase	0.019	0.6849	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0071	0.205	0.2026
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0897	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0897	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.205	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.0886	0.1294
Loa Loa (eye worm)	hypothetical protein	0.005	0.1202	0.1755
Brugia malayi	Bromodomain containing protein	0.0045	0.0998	0.1048
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.089	0.1299
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.205	1
Onchocerca volvulus		0.0042	0.089	0.1744
Echinococcus granulosus	neutral alpha glucosidase AB	0.0042	0.0897	0.1309
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0312	0.0282
Onchocerca volvulus		0.0042	0.089	0.1744
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0312	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0031	0.0045
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0042	0.0897	0.0894
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0312	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0312	0.0456
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.205	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0071	0.205	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.019	0.6849	1
Brugia malayi	beta-lactamase	0.0042	0.089	0.0883
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.089	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0042	0.089	0.1299
Schistosoma mansoni	alpha-glucosidase	0.0163	0.5784	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0897	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.089	0.1299
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0312	0.0282
Mycobacterium tuberculosis	Conserved protein	0.0042	0.089	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1112	0.1624
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0042	0.0897	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.2002	0.2924
Onchocerca volvulus		0.0042	0.089	0.1744
Schistosoma mansoni	bromodomain containing protein	0.0074	0.2171	0.3753
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0258	0.0376
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.205	0.2994
Schistosoma mansoni	alpha-glucosidase	0.0163	0.5784	1
Leishmania major	hypothetical protein, conserved	0.0042	0.089	0.3322
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0312	0.1394
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0897	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0031	0.0045
Echinococcus granulosus	lysosomal alpha glucosidase	0.019	0.6849	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0042	0.0897	0.006
Loa Loa (eye worm)	hypothetical protein	0.0042	0.089	0.1299
Loa Loa (eye worm)	hypothetical protein	0.0042	0.089	0.1299
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0071	0.205	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.089	0.1538
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0031	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0042	0.089	0.1299
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.089	0.4253
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0168	0.0245
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0029	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0042	0.089	0.1299
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0312	0.1394
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0031	0.0045
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0042	0.0897	1
Mycobacterium leprae	Probable lipase LipE	0.0042	0.089	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0042	0.0897	0.1309
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0258	0.0446
Mycobacterium tuberculosis	Conserved protein	0.0042	0.089	0.0861
Schistosoma mansoni	zinc finger protein	0.0023	0.0118	0.0205
Schistosoma mansoni	alpha glucosidase	0.0042	0.0897	0.155
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.205	0.2994
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0312	0.1394
Brugia malayi	beta-lactamase family protein	0.0042	0.089	0.0883
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.089	0.0861
Mycobacterium tuberculosis	Conserved protein	0.0042	0.089	0.0861
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.089	0.0861
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0312	0.1394
Echinococcus granulosus	zinc finger protein	0.0023	0.0118	0.0173
Onchocerca volvulus		0.011	0.3624	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0031	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.089	0.1299
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0031	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.089	0.1299
Brugia malayi	PHD-finger family protein	0.0029	0.0369	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0082	0.252	0.3679
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.089	0.4253
Brugia malayi	Glycosyl hydrolases family 31 protein	0.019	0.6849	1
Mycobacterium ulcerans	beta-lactamase	0.0042	0.089	0.4253
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.089	0.0861
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0897	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0042	0.0897	1
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0312	0.1394
Leishmania major	alpha glucosidase II subunit, putative	0.0042	0.0897	0.3362
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0042	0.0897	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0042	0.0897	0.1309
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.089	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1001	0.1461
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0312	0.1394
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0312	0.1394

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC90 (functional)	> 32 ug ml-1	Antifungal activity against Candida albicans ATCC 90028 after 24 hrs	ChEMBL.	23831506

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: CHEMBL2419164

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1769951