TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.506 | Formula: C27H26N2O4
H donors: 2 H acceptors: 4 LogP: 4.26 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)C1(CC=CC1)c1cccnc1
InChi: 1S/C27H26N2O4/c1-33-24-9-3-2-8-22(24)20-12-10-19(11-13-20)17-23(25(30)31)29-26(32)27(14-4-5-15-27)21-7-6-16-28-18-21/h2-13,16,18,23H,14-15,17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChiKey: DAKQMEGZGHWYQY-QHCPKHFHSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	integrin, beta 7	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959

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	cysteine peptidase, putative	0.0071	0.0478	0.1458
Brugia malayi	Cathepsin L-like precursor	0.0071	0.0478	0.0064
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Onchocerca volvulus		0.0071	0.0478	0.5
Giardia lamblia	Cathepsin B precursor	0.0057	0	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0149	0.328	1
Giardia lamblia	Cathepsin B precursor	0.0057	0	0.5
Plasmodium vivax	vivapain-2	0.0071	0.0478	0.5
Brugia malayi	Cathepsin L-like precursor	0.0071	0.0478	0.0064
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	0.328	0.4357
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	0.328	0.4357
Onchocerca volvulus		0.0071	0.0478	0.5
Echinococcus granulosus	integrin beta 2	0.0336	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Loa Loa (eye worm)	fibroinase	0.0071	0.0478	0.0478
Brugia malayi	Cathepsin L-like precursor	0.0071	0.0478	0.0064
Giardia lamblia	Cathepsin B precursor	0.0057	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0478	0.0478
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0.0478	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Entamoeba histolytica	cysteine protease, putative	0.0071	0.0478	0.5
Onchocerca volvulus		0.0071	0.0478	0.5
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0071	0.0478	0.1458
Onchocerca volvulus		0.0071	0.0478	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Loa Loa (eye worm)	ctsf protein	0.0071	0.0478	0.0478
Leishmania major	cysteine peptidase A (CPA)	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Brugia malayi	Papain family cysteine protease containing protein	0.0071	0.0478	0.0064
Toxoplasma gondii	cathepsin CPL	0.0071	0.0478	1
Onchocerca volvulus		0.0071	0.0478	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0071	0.0478	0.0635
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0149	0.328	0.4357
Echinococcus multilocularis	cathepsin b	0.0149	0.328	0.2942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0071	0.0478	0.1458
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0071	0.0478	0.0478
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Onchocerca volvulus	Cathepsin L homolog	0.0071	0.0478	0.5
Brugia malayi	Cathepsin L-like precursor	0.0071	0.0478	0.0064
Brugia malayi	Cathepsin L-like precursor	0.0071	0.0478	0.0064
Plasmodium vivax	vivapain-2	0.0071	0.0478	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0071	0.0478	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0071	0.0478	1
Onchocerca volvulus	Cathepsin L homolog	0.0071	0.0478	0.5
Echinococcus granulosus	cathepsin b	0.0149	0.328	0.2942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Schistosoma mansoni	integrin beta subunit	0.0267	0.7527	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0071	0.0478	0.1458
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1
Brugia malayi	Cathepsin L-like precursor	0.0071	0.0478	0.0064
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Loa Loa (eye worm)	integrin beta-2	0.0336	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0149	0.328	0.2987
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Onchocerca volvulus		0.0071	0.0478	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Onchocerca volvulus	Cathepsin F homolog	0.0071	0.0478	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0071	0.0478	0.5
Echinococcus multilocularis	cathepsin b	0.0149	0.328	0.2942
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Echinococcus multilocularis	integrin beta 2	0.0336	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	0.328	0.4357
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0071	0.0478	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Echinococcus granulosus	cathepsin b	0.0149	0.328	0.2942
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0071	0.0478	0.0478
Loa Loa (eye worm)	cysteine protease	0.0071	0.0478	0.0478
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0071	0.0478	1
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0069	0.0417	0.0417
Schistosoma mansoni	cathepsin F (C01 family)	0.0071	0.0478	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0417	0.0417
Trypanosoma cruzi	cysteine peptidase, putative	0.0071	0.0478	0.1458
Onchocerca volvulus		0.0071	0.0478	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0071	0.0478	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0071	0.0478	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.328	0.328
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0071	0.0478	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0071	0.0478	0.5
Leishmania major	cathepsin L-like protease	0.0071	0.0478	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.9 nM	Inhibition of VLA-4 binding to radiolabeled vascular cell adhesion molecule-1(VCAM-1) Ig fusion protein in human Jurkat cells	ChEMBL.	12127523
IC50 (binding)	= 16.7 nM	Inhibition of alpha4-beta7 integrin binding to radiolabeled vascular cell adhesion molecule-1(VCAM-1) Ig fusion protein in human Jurkat cells	ChEMBL.	12127523
IC50 (binding)	= 16.7 nM	Inhibition of alpha4-beta7 integrin binding to radiolabeled vascular cell adhesion molecule-1(VCAM-1) Ig fusion protein in human Jurkat cells	ChEMBL.	12127523

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

No external resources registered for this compound

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 111220