TDR Targets

Basic information

Technical information

TDR Targets ID: 374535
Name: 4-[(4-carboxyphenyl)methyl-[6-(3-decoxyphenox y)hexanoyl]amino]benzoic acid
MW: 617.772 | Formula: C37H47NO7
H donors: 2 H acceptors: 5 LogP: 8.97 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCOc1cccc(c1)OCCCCCC(=O)N(c1ccc(cc1)C(=O)O)Cc1ccc(cc1)C(=O)O
InChi: 1S/C37H47NO7/c1-2-3-4-5-6-7-8-11-25-44-33-14-13-15-34(27-33)45-26-12-9-10-16-35(39)38(32-23-21-31(22-24-32)37(42)43)28-29-17-19-30(20-18-29)36(40)41/h13-15,17-24,27H,2-12,16,25-26,28H2,1H3,(H,40,41)(H,42,43)
InChiKey: KKHBYKOTZMTFDC-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

4-[(4-carboxyphenyl)methyl-[6-(3-decoxyphenoxy)-1-oxohexyl]amino]benzoic acid
4-[(4-carboxybenzyl)-[6-(3-decoxyphenoxy)hexanoyl]amino]benzoic acid

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.0667	0.3168
Loa Loa (eye worm)	cysteine protease	0.0222	0.2096	0.2021
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Brugia malayi	Cathepsin L-like precursor	0.0222	0.2096	0.2096
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0222	0.2096	0.2096
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0222	0.2096	0.2021
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Echinococcus granulosus	cathepsin l1	0.0154	0.0667	0.0667
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0222	0.2096	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0222	0.2096	0.2096
Echinococcus granulosus	cathepsin b	0.0596	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0154	0.0667	0.0667
Onchocerca volvulus		0.0222	0.2096	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0222	0.2096	0.2096
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0667	0.0578
Schistosoma mansoni	cathepsin F (C01 family)	0.0222	0.2096	0.2096
Brugia malayi	Cathepsin L-like precursor	0.0222	0.2096	0.2096
Onchocerca volvulus	Cathepsin L homolog	0.0222	0.2096	1
Onchocerca volvulus	Cathepsin F homolog	0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0222	0.2106	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0222	0.2096	0.2096
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Entamoeba histolytica	cysteine proteinase, putative	0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Brugia malayi	Trypsin family protein	0.0127	0.011	0.011
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Giardia lamblia	Cathepsin B precursor	0.0222	0.2106	0.5
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0596	1	1
Echinococcus granulosus	cathepsin b	0.0596	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0596	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0596	1	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0222	0.2096	0.2021
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Onchocerca volvulus	Cathepsin L homolog	0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Echinococcus multilocularis	cathepsin L cysteine protease	0.0222	0.2096	0.2096
Brugia malayi	Papain family cysteine protease containing protein	0.0222	0.2096	0.2096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0596	1	1
Brugia malayi	cathepsin L-like precursor	0.0154	0.0667	0.0667
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0154	0.0667	0.0667
Giardia lamblia	Cathepsin B precursor	0.0222	0.2106	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0222	0.2106	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.011	0.0017
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0222	0.2096	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0596	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Loa Loa (eye worm)	fibroinase	0.0222	0.2096	0.2021
Echinococcus multilocularis	cathepsin b	0.0596	1	1
Echinococcus multilocularis	cathepsin b	0.0596	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Echinococcus multilocularis	cysteine protease	0.0222	0.2096	0.2096
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Plasmodium vivax	vivapain-2	0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Loa Loa (eye worm)	cathepsin B	0.0222	0.2106	0.2031
Echinococcus multilocularis	cysteine protease	0.0222	0.2096	0.2096
Brugia malayi	Cathepsin L-like precursor	0.0222	0.2096	0.2096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Trypanosoma cruzi	cysteine peptidase, putative	0.0222	0.2096	0.2096
Brugia malayi	Cathepsin L-like precursor	0.0154	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0596	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0222	0.2096	0.2096
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0222	0.2096	0.2021
Schistosoma mansoni	cathepsin F (C01 family)	0.0154	0.0667	0.0667
Loa Loa (eye worm)	ctsf protein	0.0222	0.2096	0.2021
Onchocerca volvulus		0.0222	0.2096	1
Echinococcus granulosus	cathepsin l1	0.0222	0.2096	0.2096
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Trypanosoma cruzi	cruzipain precursor, putative	0.0222	0.2096	0.2096
Brugia malayi	Cathepsin L-like precursor	0.0222	0.2096	0.2096
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Onchocerca volvulus		0.0154	0.0667	0.2803
Plasmodium vivax	vivapain-2	0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0222	0.2096	0.9956
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.0667	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0222	0.2096	0.9956
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.011	0.011
Onchocerca volvulus		0.0222	0.2096	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0222	0.2106	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Schistosoma mansoni	cathepsin F (C01 family)	0.0222	0.2096	0.2096
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0667	0.0578
Entamoeba histolytica	cysteine proteinase, putative	0.0222	0.2096	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Trypanosoma cruzi	cysteine peptidase, putative	0.0222	0.2096	0.2096
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0222	0.2106	0.2106
Brugia malayi	Cathepsin L-like precursor	0.0222	0.2096	0.2096
Onchocerca volvulus		0.0222	0.2096	1
Toxoplasma gondii	cathepsin B	0.0222	0.2106	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0222	0.2096	0.2096
Onchocerca volvulus		0.0222	0.2096	1
Onchocerca volvulus		0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Onchocerca volvulus		0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.0667	0.3168
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Loa Loa (eye worm)	hypothetical protein	0.0154	0.0667	0.0578
Entamoeba histolytica	cysteine protease, putative	0.0222	0.2096	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Trypanosoma cruzi	cysteine peptidase, putative	0.0222	0.2096	0.2096
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0127	0.011	0.011
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0222	0.2106	0.2106
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0222	0.2096	0.9956
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0222	0.2096	0.9956
Brugia malayi	Cathepsin L-like precursor	0.0222	0.2096	0.2096
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0222	0.2096	0.9956
Loa Loa (eye worm)	hypothetical protein	0.0127	0.011	0.0017
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0127	0.0094	0.0094
Giardia lamblia	Cathepsin B precursor	0.0222	0.2106	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Viability of MM6 cells at 100 uM by Roche-XTT assay relative to control	ChEMBL.	17004713
Activity (functional)	0	Viability in ATP-lite assay relative to control	ChEMBL.	17004713
Activity (functional)	= 100 %	Viability of BAEC by Roche-XTT assay relative to control	ChEMBL.	17004713
Inhibition (functional)		Inhibition of MM6 cell adhesion to recombinant E-selectin at 100 uM relative to control by flow chamber assay	ChEMBL.	17004713
Inhibition (binding)		Inhibition of sLex binding to P-selectin at 500 uM relative to control by glyco-ELISA assay	ChEMBL.	17004713
Inhibition (binding)		Inhibition of sLex binding to E-selectin at 100 uM relative to control by glyco-ELISA assay	ChEMBL.	17004713
Inhibition (binding)		Inhibition of sLex binding to L-selectin at 500 uM relative to control by glyco-ELISA assay	ChEMBL.	17004713
Inhibition (functional)	0	Inhibition of MM6 cell adhesion to recombinant E-selectin at 100 uM relative to control by flow chamber assay	ChEMBL.	17004713
Inhibition (binding)	0	Inhibition of sLex binding to E-selectin at 100 uM relative to control by glyco-ELISA assay	ChEMBL.	17004713
Inhibition (binding)	0	Inhibition of sLex binding to P-selectin at 500 uM relative to control by glyco-ELISA assay	ChEMBL.	17004713
Inhibition (binding)	0	Inhibition of sLex binding to L-selectin at 500 uM relative to control by glyco-ELISA assay	ChEMBL.	17004713
Inhibition (functional)	= 93 %	Inhibition of MM6 cell adhesion to BAEC at 100 uM relative to control by static assay	ChEMBL.	17004713

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: CHEMBL217176
PubChem: 16086936

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 374535