TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.483 | Formula: C25H25N3O6
H donors: 2 H acceptors: 6 LogP: 1.03 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)Cc1ccc(cc1)N1C(=O)CCC1=O
InChi: 1S/C25H25N3O6/c29-21-11-10-20(27(21)15-17-4-2-1-3-5-17)24(32)26-19(25(33)34)14-16-6-8-18(9-7-16)28-22(30)12-13-23(28)31/h1-9,19-20H,10-15H2,(H,26,32)(H,33,34)/t19-,20-/m0/s1
InChiKey: ZSJLKPFKJJRRGN-PMACEKPBSA-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 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	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	Integrin beta-3 precursor, putative	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
Brugia malayi	Integrin beta pat-3 precursor	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
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	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
Loa Loa (eye worm)	hypothetical protein	0.0197	0.264	0.4889
Onchocerca volvulus		0.0049	0.0386	1
Schistosoma mansoni	integrin beta subunit	0.0223	0.3033	0.2753
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0595	0.1102
Mycobacterium ulcerans	bifunctional transmembrane phospholipid biosynthesis enzyme PlsC	0.0197	0.264	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.2516	0.4661
Mycobacterium ulcerans	1-acylglycerol-3-phosphate O-acyltransferase	0.0197	0.264	1
Echinococcus multilocularis	1 acyl sn glycerol 3 phosphate acyltransferase	0.0197	0.264	0.2174
Loa Loa (eye worm)	integrin beta-2	0.0378	0.5399	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0519	0.0961
Echinococcus granulosus	tumor protein p63	0.0333	0.4715	0.4381
Treponema pallidum	lysophosphatidic acid acyltransferase	0.0197	0.264	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0595	0.0217
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0595	0.1102
Brugia malayi	RNA binding protein	0.0062	0.0595	0.1102
Toxoplasma gondii	acyltransferase domain-containing protein	0.0197	0.264	0.5
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0595	0.1102
Trypanosoma cruzi	1-acyl-sn-glycerol-3-phosphate acyltransferase, putative	0.0197	0.264	0.5
Echinococcus multilocularis	Phospholipid glycerol acyltransferase	0.0197	0.264	0.2174
Toxoplasma gondii	acyltransferase domain-containing protein	0.0197	0.264	0.5
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0519	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0386	0.0716
Plasmodium vivax	1-acyl-sn-glycerol-3-phosphate acyltransferase, putative	0.0197	0.264	0.5
Chlamydia trachomatis	glycerol-3-phosphate acyltransferase	0.0197	0.264	0.5
Echinococcus granulosus	1 acyl sn glycerol 3 phosphate acyltransferase	0.0197	0.264	0.2174
Trypanosoma brucei	1-acyl-sn-glycerol-3-phosphate acyltransferase, putative	0.0197	0.264	0.5
Brugia malayi	TAR-binding protein	0.0062	0.0595	0.1102
Brugia malayi	Acyltransferase family protein	0.0197	0.264	0.4889
Mycobacterium tuberculosis	Possible transmembrane phospholipid biosynthesis bifunctional enzyme PlsC: putative L-3-phosphoserine phosphatase (O-phosphoseri	0.0189	0.2516	0.9534
Schistosoma mansoni	transcription factor	0.0189	0.2516	0.2216
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0595	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0197	0.264	0.4889
Echinococcus multilocularis	integrin beta 2	0.028	0.3907	0.3522
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0	0.5
Echinococcus granulosus	Phospholipid glycerol acyltransferase	0.0197	0.264	0.2174
Wolbachia endosymbiont of Brugia malayi	1-acyl-sn-glycerol-3-phosphate acyltransferase	0.0197	0.264	0.5
Brugia malayi	Kelch motif family protein	0.0057	0.0519	0.0961
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0595	0.0217
Echinococcus granulosus	Msx-like	0.0189	0.2516	0.2043
Schistosoma mansoni	1-acyl-sn-glycerol-3-phosphate o-acyltransferase	0.0197	0.264	0.2344
Echinococcus multilocularis	1 acyl sn glycerol 3 phosphate acyltransferase	0.0197	0.264	0.2174
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0	0.5
Echinococcus granulosus	integrin beta 2	0.028	0.3907	0.3522
Brugia malayi	hypothetical protein	0.0057	0.0519	0.0961
Mycobacterium leprae	POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI	0.0197	0.264	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0	0.5
Schistosoma mansoni	microtubule-associated protein tau	0.0681	1	1
Echinococcus multilocularis	homeobox	0.0189	0.2516	0.2043
Echinococcus multilocularis	microtubule associated protein 2	0.0681	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0595	0.0217
Leishmania major	1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative	0.0197	0.264	1
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.5399	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0595	0.0217
Echinococcus multilocularis	tumor protein p63	0.0333	0.4715	0.4381
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0595	0.1102
Plasmodium falciparum	1-acyl-sn-glycerol-3-phosphate acyltransferase, putative	0.0197	0.264	0.5
Mycobacterium tuberculosis	1-acylglycerol-3-phosphate O-acyltransferase	0.0197	0.264	1
Loa Loa (eye worm)	acyltransferase	0.0197	0.264	0.4889
Echinococcus granulosus	1 acyl sn glycerol 3 phosphate acyltransferase	0.0197	0.264	0.2174

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.2 nM	Inihibition of human VCAM binding to VLA-4 of Ramos cells in ELISA	ChEMBL.	11140722
IC50 (binding)	= 3.2 nM	Inihibition of human VCAM binding to VLA-4 of Ramos cells in ELISA	ChEMBL.	11140722
IC50 (binding)	= 286 nM	Inhibition of human VCAM and Ramos cell VLA-4 interaction	ChEMBL.	11140722
IC50 (binding)	= 286 nM	Inhibition of human VCAM and Ramos cell VLA-4 interaction	ChEMBL.	11140722

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 224477