TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.485 | Formula: C22H22N2O5S
H donors: 2 H acceptors: 4 LogP: 2.81 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)/C(=C\c1ccc(cc1)OCc1ccccc1)/NC(=O)[C@@H]1CSCN1C(=O)C
InChi: 1S/C22H22N2O5S/c1-15(25)24-14-30-13-20(24)21(26)23-19(22(27)28)11-16-7-9-18(10-8-16)29-12-17-5-3-2-4-6-17/h2-11,20H,12-14H2,1H3,(H,23,26)(H,27,28)/b19-11+/t20-/m0/s1
InChiKey: ILRYTHRHHMWEFM-FHTAPLDASA-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, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor)		References
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
Echinococcus multilocularis	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
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin alpha-4	Get druggable targets OG5_133980	All targets in OG5_133980
Schistosoma mansoni	integrin beta subunit	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
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
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	integrin alpha 3	integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor)	1032 aa	873 aa	22.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0289	0.5771	1
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0698	0.1209
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0078	0.0911	0.2161
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0614	0.5
Schistosoma mansoni	integrin alpha	0.011	0.1656	0.1614
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0494	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0436	0.0556
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0046	0.0173	0.019
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0046	0.0173	0.019
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0078	0.0911	0.5
Onchocerca volvulus		0.0041	0.005	0.0111
Chlamydia trachomatis	glutamine binding protein	0.0078	0.0911	0.5
Echinococcus granulosus	integrin beta 2	0.028	0.5574	0.7616
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0068	0.015
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0078	0.0911	0.1869
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0046	0.0173	0.019
Giardia lamblia	Fructose-bisphosphate aldolase	0.0289	0.5771	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0234	0.4509	0.7812
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2725	0.3477
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.0614	0.0567
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.7835	1
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0068	0.0117
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0494	0.0631
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Echinococcus granulosus	glutamate receptor 2	0.0046	0.0173	0.019
Onchocerca volvulus		0.0234	0.4509	1
Echinococcus multilocularis	integrin beta 2	0.028	0.5574	0.7616
Treponema pallidum	fructose-bisphosphate aldolase	0.0289	0.5771	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.0614	0.0797
Brugia malayi	Integrin alpha pat-2 precursor	0.011	0.1656	0.2114
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.0614	1
Loa Loa (eye worm)	integrin alpha pat-2	0.011	0.1656	0.2114
Schistosoma mansoni	d-amino acid oxidase	0.0157	0.2725	0.2688
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0614	0.5
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.0614	0.0784
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0157	0.2725	1
Loa Loa (eye worm)	integrin beta-2	0.0378	0.7835	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.0614	0.0797
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0206	0.3853	0.4918
Echinococcus granulosus	chromobox protein 1	0.0069	0.0698	0.0912
Echinococcus multilocularis	integrin alpha ps	0.0053	0.033	0.0407
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0046	0.0173	0.019
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0698	0.0912
Echinococcus granulosus	nmda type glutamate receptor	0.0262	0.5164	0.7053
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0152	0.2627	0.3564
Echinococcus granulosus	nmda type glutamate receptor	0.0355	0.7307	1
Echinococcus multilocularis	glutamate receptor NMDA	0.0247	0.4804	0.6558
Echinococcus multilocularis	integrin alpha ps	0.011	0.1656	0.223
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0289	0.5771	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0109	0.1613	0.2171
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0494	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0436	0.0556
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.0482	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0053	0.033	0.0422
Schistosoma mansoni	jumonji domain containing protein	0.0133	0.2179	0.214
Schistosoma mansoni	integrin alpha-ps	0.011	0.1656	0.1614
Echinococcus granulosus	chromobox protein 1	0.0069	0.0698	0.0912
Brugia malayi	jmjC domain containing protein	0.0093	0.1255	0.1601
Loa Loa (eye worm)	jmjC domain-containing protein	0.0093	0.1255	0.1601
Echinococcus granulosus	lysine specific demethylase 5A	0.0093	0.1255	0.1678
Schistosoma mansoni	hypothetical protein	0.0053	0.033	0.0282
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Echinococcus multilocularis	glutamate receptor 2	0.0046	0.0173	0.019
Brugia malayi	hypothetical protein	0.0057	0.0436	0.0556
Echinococcus multilocularis	nmda type glutamate receptor	0.0262	0.5164	0.7053
Schistosoma mansoni	integrin beta subunit	0.0223	0.4248	0.4219
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0494	0.0446
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0093	0.1255	0.1211
Brugia malayi	Pre-SET motif family protein	0.0206	0.3853	0.4918
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0436	0.0556
Brugia malayi	jmjC domain containing protein	0.0152	0.2627	0.3352
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0046	0.0173	0.019
Brugia malayi	Heterochromatin protein 1	0.0069	0.0698	0.0891
Echinococcus granulosus	glutamate receptor NMDA	0.0247	0.4804	0.6558
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0614	0.5
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0141	0.2364	0.8384
Schistosoma mansoni	chromobox protein	0.0069	0.0698	0.0651
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0053	0.033	0.0422
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0141	0.2364	0.9693
Echinococcus multilocularis	lysine specific demethylase 5A	0.0093	0.1255	0.1678
Schistosoma mansoni	integrin alpha-ps	0.0057	0.0436	0.0387
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0093	0.1255	0.1211
Echinococcus granulosus	integrin alpha ps	0.011	0.1656	0.223
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0494	0.5
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0436	0.0556
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.0614	0.0784
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0046	0.0173	0.019
Loa Loa (eye worm)	hypothetical protein	0.0053	0.033	0.0422
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0152	0.2627	0.3564
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0157	0.2725	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Echinococcus multilocularis	integrin alpha ps	0.011	0.1656	0.223
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0068	0.0117
Echinococcus multilocularis	nmda type glutamate receptor	0.0355	0.7307	1
Schistosoma mansoni	chromobox protein	0.0069	0.0698	0.0651
Brugia malayi	Kelch motif family protein	0.0057	0.0436	0.0556
Echinococcus granulosus	integrin alpha 3	0.0053	0.033	0.0407
Schistosoma mansoni	glutamate receptor NMDA	0.0293	0.5867	0.5846
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0046	0.0173	0.019
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0144	0.2423	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0289	0.5771	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0046	0.0173	0.019
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0698	0.1209
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.0698	0.0891
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0698	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0607	0.0774
Echinococcus multilocularis	integrin alpha 3	0.0053	0.033	0.0407
Echinococcus granulosus	integrin alpha ps	0.0053	0.033	0.0407

Activities

Activity type	Activity value	Assay description	Source	Reference
Cl (ADMET)	= 0.6 K hr-1	Rate of clearance of the compound using isolated perfused rat liver (IPRL) assay	ChEMBL.	12617895
IC50 (binding)	= 1500 nM	Inhibition of VLA-4 to VCAM-1 binding	ChEMBL.	12617895
IC50 (binding)	= 1500 nM	Inhibition of VLA-4 to VCAM-1 binding	ChEMBL.	12617895
IC50 (binding)	= 20000 nM	Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay	ChEMBL.	12617895
IC50 (binding)	= 20000 nM	Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay	ChEMBL.	12617895

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: CHEMBL354087

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 286982