TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 208.297 | Formula: C13H20O2
H donors: 2 H acceptors: 2 LogP: 3.16 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H](c1ccccc1O)CC[C@H](O)C
InChi: 1S/C13H20O2/c1-3-11(9-8-10(2)14)12-6-4-5-7-13(12)15/h4-7,10-11,14-15H,3,8-9H2,1-2H3/t10-,11-/m1/s1
InChiKey: MNFQHIIBMUWNNS-GHMZBOCLSA-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)	carboxylesterase	0.0109	0.1205	0.1462
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0109	0.1205	0.1215
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0088	0.0633
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0321	0.01
Schistosoma mansoni	acetylcholinesterase	0.0109	0.1205	0.1241
Echinococcus granulosus	acetylcholinesterase	0.0648	0.8168	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0587	0.0353
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0105
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1048	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1205	0.1462
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1029	0.0806
Brugia malayi	TAR-binding protein	0.0062	0.0587	0.0618
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0587	0.0464
Echinococcus multilocularis	carboxylesterase 5A	0.0648	0.8168	0.8123
Loa Loa (eye worm)	hypothetical protein	0.0648	0.8168	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0587	0.0704
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0093
Echinococcus multilocularis	para nitrobenzyl esterase	0.0109	0.1205	0.0987
Loa Loa (eye worm)	carboxylesterase	0.0109	0.1205	0.1462
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0648	0.8168	1
Echinococcus multilocularis	acetylcholinesterase	0.0648	0.8168	0.8123
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0109	0.1205	0.0987
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1205	0.1462
Echinococcus granulosus	para nitrobenzyl esterase	0.0109	0.1205	0.1215
Echinococcus granulosus	BC026374 protein S09 family	0.0109	0.1205	0.1215
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0417	0.0407
Echinococcus granulosus	expressed conserved protein	0.009	0.0954	0.0898
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0417	0.0407
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0396	0.0158
Brugia malayi	Carboxylesterase family protein	0.0109	0.1205	0.1383
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1029	0.1246
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Onchocerca volvulus		0.0109	0.1205	1
Brugia malayi	hypothetical protein	0.0109	0.1205	0.1383
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0633
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0109	0.1205	0.1241
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0633
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0587	0.0704
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0105
Schistosoma mansoni	hypothetical protein	0.0035	0.0242	0.003
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.1561	0.1664
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0109	0.1205	0.1241
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0417	0.0496
Echinococcus multilocularis	neuroligin	0.0109	0.1205	0.0987
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0105
Echinococcus granulosus	neuroligin	0.0109	0.1205	0.1215
Schistosoma mansoni	gliotactin	0.0109	0.1205	0.1241
Onchocerca volvulus		0.0109	0.1205	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1205	0.1462
Echinococcus multilocularis	acetylcholinesterase	0.0648	0.8168	0.8123
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0109	0.1205	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0088	0.0633
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0587	0.0464
Loa Loa (eye worm)	acetylcholinesterase 1	0.0648	0.8168	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.1561	0.1351
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1029	0.1165
Echinococcus granulosus	acetylcholinesterase	0.0648	0.8168	1
Brugia malayi	Carboxylesterase family protein	0.0109	0.1205	0.1383
Brugia malayi	Carboxylesterase family protein	0.0109	0.1205	0.1383
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0321	0.0379
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0109	0.1205	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0587	0.0618
Brugia malayi	CHE-14 protein	0.0041	0.0321	0.0289
Brugia malayi	Carboxylesterase family protein	0.0648	0.8168	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0088	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0417	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1205	0.1462
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0109	0.1205	0.1241
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0088	0.0727
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0109	0.1205	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0088	0.5
Brugia malayi	hypothetical protein	0.0035	0.0242	0.0191
Echinococcus multilocularis	protein patched	0.0041	0.0321	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0218	0.0253
Brugia malayi	Carboxylesterase family protein	0.0648	0.8168	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0088	0.0633
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0012	0.0101
Mycobacterium ulcerans	carboxylesterase, LipT	0.0109	0.1205	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1029	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0109	0.1205	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0109	0.1205	0.1241
Onchocerca volvulus		0.0109	0.1205	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0218	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1205	0.1462
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0012	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0633
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0088	0.0727
Loa Loa (eye worm)	hypothetical protein	0.005	0.0441	0.0526
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0109	0.1205	0.1241
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0093
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0321	0.01
Echinococcus multilocularis	expressed conserved protein	0.009	0.0954	0.0729
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0012	0.5
Onchocerca volvulus		0.0109	0.1205	1
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.0105
Loa Loa (eye worm)	carboxylesterase	0.0648	0.8168	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0088	0.0633
Brugia malayi	Carboxylesterase family protein	0.0109	0.1205	0.1383
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1029	0.0993
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0587	0.0435
Brugia malayi	RNA binding protein	0.0062	0.0587	0.0618
Onchocerca volvulus		0.0109	0.1205	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0587	0.0464
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0587	0.0464
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0321	0.0081
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0242	0.003
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0587	0.0464
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0321	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1205	0.1462
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1205	0.1462
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0587	0.0704
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Entamoeba histolytica	hypothetical protein	0.0035	0.0242	0.1641
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0093
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0109	0.1205	0.0987
Schistosoma mansoni	patched 1	0.0041	0.0321	0.0129
Echinococcus granulosus	carboxylesterase 5A	0.0648	0.8168	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0109	0.1205	1
Loa Loa (eye worm)	hypothetical protein	0.0648	0.8168	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 46.79 %	Antiproliferative activity against human Jurkat cells assessed as 5th generation cell population at 10 uM after 24 hrs using CFSE staining by flow cytometry (Rvb = 18.43 %)	ChEMBL.	23063518

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: CHEMBL2160194

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1721786