TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 521.353 | Formula: C22H22Cl2N6O5
H donors: 3 H acceptors: 7 LogP: 4.4 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCCOc1nc(OC)nc(n1)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl
InChi: 1S/C22H22Cl2N6O5/c1-3-8-35-22-29-20(28-21(30-22)34-2)27-16(19(32)33)9-12-4-6-13(7-5-12)26-18(31)17-14(23)10-25-11-15(17)24/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,26,31)(H,32,33)(H,27,28,29,30)/t16-/m0/s1
InChiKey: ZKWILEMTQDEYRU-INIZCTEOSA-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
Schistosoma japonicum	Integrin beta-3 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
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
Echinococcus multilocularis	integrin beta 2	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
Schistosoma mansoni	integrin alpha-4	Get druggable targets OG5_133980	All targets in OG5_133980

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
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0106	0.0415	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0057	0.002	0.0077
Echinococcus granulosus	transient receptor potential cation channel	0.037	0.2579	0.2454
Echinococcus multilocularis	thymidine phosphorylase	0.1276	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0219	0.1345	0.12
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0415	0.1566
Echinococcus granulosus	geminin	0.0388	0.2727	0.2605
Echinococcus granulosus	tm gpcr rhodopsin	0.1157	0.9028	0.9012
Brugia malayi	RNA recognition motif domain containing protein	0.0075	0.0165	0.0624
Echinococcus multilocularis	integrin alpha ps	0.011	0.0454	0.0293
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0165	0.0427
Schistosoma mansoni	integrin alpha-ps	0.011	0.0454	0.1276
Loa Loa (eye worm)	hypothetical protein	0.0057	0.002	0.0077
Mycobacterium ulcerans	thymidine phosphorylase	0.1276	1	1
Brugia malayi	hypothetical protein	0.0057	0.002	0.0077
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0165	0.0427
Brugia malayi	MH2 domain containing protein	0.0142	0.071	0.2681
Echinococcus multilocularis	ankyrin repeat protein	0.0355	0.246	0.2333
Brugia malayi	TAR-binding protein	0.0075	0.0165	0.0624
Echinococcus multilocularis	acetylcholinesterase	0.0219	0.1345	0.12
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0165	0.0427
Loa Loa (eye worm)	TAR-binding protein	0.0075	0.0165	0.0624
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1157	0.9028	0.9012
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.036	0.2499	0.5
Brugia malayi	Carboxylesterase family protein	0.0219	0.1345	0.5081
Schistosoma mansoni	integrin alpha-4	0.0472	0.3417	1
Loa Loa (eye worm)	hypothetical protein	0.0219	0.1345	0.5081
Echinococcus multilocularis	transient receptor potential cation channel	0.037	0.2579	0.2454
Brugia malayi	RNA binding protein	0.0075	0.0165	0.0624
Echinococcus granulosus	acetylcholinesterase	0.0219	0.1345	0.12
Schistosoma mansoni	hypothetical protein	0.0388	0.2727	0.7971
Schistosoma mansoni	integrin alpha	0.011	0.0454	0.1276
Loa Loa (eye worm)	hypothetical protein	0.0057	0.002	0.0077
Brugia malayi	Integrin alpha pat-2 precursor	0.011	0.0454	0.1714
Schistosoma mansoni	integrin beta subunit	0.0223	0.1374	0.3986
Echinococcus granulosus	integrin alpha ps	0.011	0.0454	0.0293
Loa Loa (eye worm)	transcription factor SMAD2	0.0142	0.071	0.2681
Echinococcus multilocularis	integrin alpha ps	0.011	0.0454	0.0293
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0106	0.0415	0.1566
Echinococcus granulosus	acetylcholinesterase	0.0219	0.1345	0.12
Schistosoma mansoni	hypothetical protein	0.0388	0.2727	0.7971
Loa Loa (eye worm)	RNA binding protein	0.0075	0.0165	0.0624
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0219	0.1345	0.3901
Echinococcus granulosus	integrin beta 2	0.028	0.1845	0.1708
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.2648	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0075	0.0165	0.0624
Loa Loa (eye worm)	integrin beta-2	0.0378	0.2648	1
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0106	0.0415	0.0254
Echinococcus multilocularis	carboxylesterase 5A	0.0219	0.1345	0.12
Echinococcus granulosus	ankyrin repeat protein	0.0355	0.246	0.2333
Loa Loa (eye worm)	acetylcholinesterase 1	0.0219	0.1345	0.5081
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0106	0.0415	0.0254
Echinococcus granulosus	carboxylesterase 5A	0.0219	0.1345	0.12
Brugia malayi	Kelch motif family protein	0.0057	0.002	0.0077
Loa Loa (eye worm)	carboxylesterase	0.0219	0.1345	0.5081
Loa Loa (eye worm)	hypothetical protein	0.0219	0.1345	0.5081
Loa Loa (eye worm)	MH2 domain-containing protein	0.0142	0.071	0.2681
Echinococcus multilocularis	integrin beta 2	0.028	0.1845	0.1708
Onchocerca volvulus	Putative nachr subunit	0.0106	0.0415	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0106	0.0415	0.1566
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0165	0.0427
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0106	0.0415	0.0254
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0106	0.0415	0.0254
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.002	0.0077
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.1276	1	1
Brugia malayi	Carboxylesterase family protein	0.0219	0.1345	0.5081
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0355	0.246	0.7183
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.0165	0.0427
Loa Loa (eye worm)	integrin alpha pat-2	0.011	0.0454	0.1714
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0106	0.0415	0.0254
Echinococcus multilocularis	geminin	0.0388	0.2727	0.2605

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 45 nM	Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.	ChEMBL.	12039569
IC50 (binding)	= 45 nM	Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.	ChEMBL.	12039569
IC50 (binding)	= 300 nM	Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.	ChEMBL.	12039569
IC50 (binding)	= 300 nM	Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.	ChEMBL.	12039569
k (ADMET)	= 2.3 hr-1	Compound was evaluated for rate of clearance by using IPRL (Isolated Perfused Rat Liver)	ChEMBL.	12039569

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: CHEMBL431509

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 54748