TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 598.495 | Formula: C26H29Cl2N3O7S
H donors: 2 H acceptors: 6 LogP: 4.22 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@@H](NC(=O)[C@]1(C)CCCN1S(=O)(=O)c1cc(Cl)cc(c1)Cl)Cc1ccc(cc1)OC(=O)N1CCCC1
InChi: 1S/C26H29Cl2N3O7S/c1-26(9-4-12-31(26)39(36,37)21-15-18(27)14-19(28)16-21)24(34)29-22(23(32)33)13-17-5-7-20(8-6-17)38-25(35)30-10-2-3-11-30/h5-8,14-16,22H,2-4,9-13H2,1H3,(H,29,34)(H,32,33)/t22-,26-/m0/s1
InChiKey: UZEJXLHLCJUOKN-NVQXNPDNSA-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
Homo sapiens	integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor)		References
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
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
Brugia malayi	Integrin beta pat-3 precursor	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	Integrin beta-PS precursor, putative	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
Brugia malayi	aspartic protease BmAsp-1, identical	0.0149	0.0206	0.0206
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0341	0.0703	0.381
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0783	0.1845	0.5
Plasmodium falciparum	plasmepsin IV	0.0341	0.0703	0.381
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0206	0.0206
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0165	0.0248	0.0248
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0341	0.0703	0.0703
Loa Loa (eye worm)	hypothetical protein	0.0783	0.1845	0.1845
Echinococcus multilocularis	stromal interaction molecule 1	0.0872	0.2074	0.2074
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0271	0.0271
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0101	0.0084	0.5
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0255	0.0481	0.0481
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0783	0.1845	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0783	0.1845	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Brugia malayi	eukaryotic initiation factor 4A	0.0783	0.1845	0.1845
Onchocerca volvulus		0.0149	0.0206	0.1116
Brugia malayi	Kelch motif family protein	0.0173	0.0268	0.0268
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Schistosoma mansoni	cathepsin D (A01 family)	0.0832	0.1971	0.1971
Trypanosoma cruzi	prolyl endopeptidase	0.0255	0.0481	0.2255
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0783	0.1845	0.1845
Schistosoma mansoni	integrin beta subunit	0.0669	0.1551	0.1551
Echinococcus granulosus	prolyl endopeptidase	0.0255	0.0481	0.0481
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0783	0.1845	1
Trypanosoma brucei	prolyl endopeptidase	0.0255	0.0481	0.2255
Toxoplasma gondii	prolyl endopeptidase	0.0255	0.0481	0.2606
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0206	0.0206
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0255	0.0481	0.2606
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0783	0.1845	0.1845
Loa Loa (eye worm)	integrin alpha pat-2	0.0339	0.0698	0.0698
Plasmodium falciparum	plasmepsin VIII, putative	0.0149	0.0206	0.1116
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0783	0.1845	0.1845
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0255	0.0481	0.2255
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0783	0.1845	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0783	0.1845	1
Plasmodium vivax	aspartyl protease, putative	0.0149	0.0206	0.1116
Brugia malayi	Integrin beta pat-3 precursor	0.1019	0.2454	0.2454
Schistosoma mansoni	integrin alpha-4	0.0472	0.1041	0.1041
Brugia malayi	hypothetical protein	0.0149	0.0206	0.0206
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0783	0.1845	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0783	0.1845	1
Plasmodium falciparum	plasmepsin II	0.0341	0.0703	0.381
Echinococcus multilocularis	calcium release activated calcium channel	0.3938	1	1
Schistosoma mansoni	integrin alpha-ps	0.0177	0.0279	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0872	0.2074	0.2074
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0341	0.0703	0.0703
Schistosoma mansoni	memapsin-2 (A01 family)	0.2283	0.5722	0.5722
Schistosoma mansoni	Protein orai-1	0.3938	1	1
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0783	0.1845	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Plasmodium vivax	RNA helicase-1, putative	0.0783	0.1845	1
Loa Loa (eye worm)	hypothetical protein	0.0341	0.0703	0.0703
Plasmodium vivax	aspartyl proteinase, putative	0.0149	0.0206	0.1116
Schistosoma mansoni	hypothetical protein	0.0085	0.0041	0.0041
Loa Loa (eye worm)	aspartyl protease 6	0.0149	0.0206	0.0206
Brugia malayi	Pepsin A precursor	0.0149	0.0206	0.0206
Plasmodium vivax	plasmepsin V, putative	0.0149	0.0206	0.1116
Echinococcus granulosus	stromal interaction molecule 1	0.0872	0.2074	0.2074
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0783	0.1845	1
Schistosoma mansoni	hypothetical protein	0.0399	0.0853	0.0853
Toxoplasma gondii	aspartyl protease ASP1	0.0341	0.0703	0.381
Brugia malayi	prolyl oligopeptidase family protein	0.0255	0.0481	0.0481
Loa Loa (eye worm)	hypothetical protein	0.0255	0.0481	0.0481
Brugia malayi	aspartic protease BmAsp-2, identical	0.0149	0.0206	0.0206
Onchocerca volvulus		0.0149	0.0206	0.1116
Plasmodium falciparum	plasmepsin VII	0.0149	0.0206	0.1116
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0041	0.0041
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0255	0.0481	0.0481
Treponema pallidum	ATP-dependent RNA helicase	0.0783	0.1845	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0783	0.1845	1
Brugia malayi	hypothetical protein	0.0149	0.0206	0.0206
Plasmodium falciparum	plasmepsin X	0.0149	0.0206	0.1116
Echinococcus granulosus	calcium release activated calcium channel	0.3938	1	1
Brugia malayi	hypothetical protein	0.0173	0.0268	0.0268
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0149	0.0206	0.1116
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0783	0.1845	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0341	0.0703	0.0703
Schistosoma mansoni	integrin alpha	0.0259	0.0491	0.0491
Echinococcus granulosus	integrin beta 2	0.0842	0.1997	0.1997
Loa Loa (eye worm)	hypothetical protein	0.3938	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0783	0.1845	0.1845
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0341	0.0703	0.0703
Plasmodium vivax	aspartyl proteinase, putative	0.0341	0.0703	0.381
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0783	0.1845	0.1845
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0149	0.0206	0.0206
Plasmodium falciparum	plasmepsin VI	0.0341	0.0703	0.381
Plasmodium falciparum	plasmepsin IX	0.0149	0.0206	0.1116
Schistosoma mansoni	cathepsin D (A01 family)	0.0832	0.1971	0.1971
Plasmodium vivax	aspartyl protease, putative	0.0149	0.0206	0.1116
Plasmodium falciparum	plasmepsin III	0.0149	0.0206	0.1116
Echinococcus multilocularis	integrin alpha ps	0.0085	0.0041	0.0041
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0101	0.0084	0.5
Plasmodium vivax	aspartyl protease, putative	0.0149	0.0206	0.1116
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0173	0.0268	0.0268
Brugia malayi	Integrin alpha pat-2 precursor	0.0259	0.0491	0.0491
Echinococcus granulosus	integrin alpha ps	0.0177	0.0279	0.0279
Echinococcus multilocularis	prolyl endopeptidase	0.0255	0.0481	0.0481
Echinococcus multilocularis	integrin alpha ps	0.0177	0.0279	0.0279
Schistosoma mansoni	integrin alpha-ps	0.0092	0.0059	0.0059
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0783	0.1845	1
Plasmodium vivax	plasmepsin IV, putative	0.0341	0.0703	0.381
Brugia malayi	hypothetical protein	0.0872	0.2074	0.2074
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0341	0.0703	0.381
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0783	0.1845	1
Echinococcus granulosus	integrin alpha ps	0.0085	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0268	0.0268
Schistosoma mansoni	Protein orai-1	0.3938	1	1
Echinococcus multilocularis	integrin alpha ps	0.0177	0.0279	0.0279
Plasmodium falciparum	plasmepsin V	0.0149	0.0206	0.1116
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0783	0.1845	0.1845
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0228	0.0412	0.1863
Toxoplasma gondii	aspartyl protease ASP3	0.0149	0.0206	0.1116
Toxoplasma gondii	aspartyl protease	0.0149	0.0206	0.1116
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0149	0.0206	0.0206
Schistosoma mansoni	hypothetical protein	0.0472	0.1042	0.1042
Echinococcus multilocularis	integrin alpha 3	0.0167	0.0252	0.0252
Echinococcus granulosus	integrin alpha 3	0.0167	0.0252	0.0252
Loa Loa (eye worm)	integrin beta-2	0.1019	0.2454	0.2454
Loa Loa (eye worm)	hypothetical protein	0.0165	0.0248	0.0248
Echinococcus multilocularis	integrin beta 2	0.0842	0.1997	0.1997
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0149	0.0206	0.0206
Plasmodium falciparum	plasmepsin I	0.0341	0.0703	0.381

Activities

Activity type	Activity value	Assay description	Source	Reference
Clp (ADMET)	= 27 ml kg-1 min-1	Plasma clearance value of the compound at intravenous dose of 1 mg/kg (2 mg/kg po (cassette dosing) in Dawley rat	ChEMBL.	11755344
F (ADMET)	= 6 %	Oral bioavailability in rat	ChEMBL.	11755344
IC50 (binding)	= 0.17 nM	Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]-VCAM-Ig to a suspension of Jurkat cells (a human T cell line alpha4-beta1-beta7)	ChEMBL.	11755344
IC50 (binding)	= 0.17 nM	Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]-VCAM-Ig to a suspension of Jurkat cells (a human T cell line alpha4-beta1-beta7)	ChEMBL.	11755344
IC50 (binding)	= 5.26 nM	Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 cells (a human B cell line alpha4-beta1-beta7+)	ChEMBL.	11755344
IC50 (binding)	= 5.26 nM	Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 cells (a human B cell line alpha4-beta1-beta7+)	ChEMBL.	11755344
T1/2 (ADMET)	0 hr	Tested for plasma half life period in rat (0-8 hr); Not determined	ChEMBL.	11755344

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: CHEMBL44357

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 61554