TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 587.689 | Formula: C31H33N5O5S
H donors: 2 H acceptors: 6 LogP: 3.96 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChi: 1S/C31H33N5O5S/c32-22-24-10-14-26(15-11-24)35-19-17-34(18-20-35)25-12-8-23(9-13-25)21-28(31(38)39)33-30(37)29-7-4-16-36(29)42(40,41)27-5-2-1-3-6-27/h1-3,5-6,8-15,28-29H,4,7,16-21H2,(H,33,37)(H,38,39)/t28-,29-/m0/s1
InChiKey: POPRDNSEBXLJLF-VMPREFPWSA-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)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.007	0.007
Schistosoma mansoni	DNA polymerase eta	0.0022	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0027	0.054
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.007	0.0181
Echinococcus granulosus	SAM and MBT domain containing protein	0.0055	0.0083	0.0215
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0024	0.0063
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0002	0.0002
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0022	0.0002	0.0006
Schistosoma mansoni	hypothetical protein	0.0041	0.0048	0.0048
Trichomonas vaginalis	DNA polymerase eta, putative	0.0022	0.0002	0.0006
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0055	0.0083	0.0083
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.0121	0.0312
Echinococcus granulosus	polycomb protein SCMH1	0.0055	0.0083	0.0215
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0027	0.0027
Brugia malayi	RNA recognition motif domain containing protein	0.0213	0.0476	0.0476
Echinococcus granulosus	lamin dm0	0.0031	0.0024	0.0062
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.022	0.0495	0.1278
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0079	0.1555
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.007	0.007
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.0083	0.0083
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0002	0.0002
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0121	0.0121
Echinococcus granulosus	integrin alpha ps	0.011	0.0222	0.0573
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0062	0.0102	0.0264
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.0476	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0057	0.009	0.178
Brugia malayi	mbt repeat family protein	0.0055	0.0083	0.0083
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.007	0.0181
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.0121	0.0121
Echinococcus multilocularis	tar DNA binding protein	0.0213	0.0476	0.123
Echinococcus multilocularis	integrin alpha 3	0.0053	0.0079	0.0203
Schistosoma mansoni	sex comb on midleg homolog	0.0055	0.0083	0.0083
Brugia malayi	RNA binding protein	0.0213	0.0476	0.0476
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.4041	1	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.4041	1	1
Onchocerca volvulus		0.0256	0.0584	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0027	0.0071
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0002	0.0002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.4041	1	0.5
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0053	0.0079	0.0079
Schistosoma mansoni	integrin alpha	0.011	0.0222	0.0222
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.003	0.0023	0.045
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0002	0.0002
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.1578	0.3873	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1578	0.3873	1
Echinococcus multilocularis	integrin alpha ps	0.011	0.0222	0.0573
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Brugia malayi	Pre-SET motif family protein	0.0032	0.0027	0.0027
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.0476	0.0476
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.007	0.0181
Loa Loa (eye worm)	mbt repeat family protein	0.0055	0.0083	0.1648
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0027	0.0071
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1578	0.3873	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Echinococcus multilocularis	musashi	0.0031	0.0024	0.0062
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.4041	1	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0102	0.202
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.0121	0.0121
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0213	0.0476	0.9411
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.4041	1	1
Schistosoma mansoni	integrin alpha-ps	0.0057	0.009	0.009
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0002	0.0002
Echinococcus multilocularis	integrin alpha ps	0.011	0.0222	0.0573
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.4041	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1578	0.3873	1
Leishmania major	dihydroorotate dehydrogenase	0.4041	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0121	0.0121
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0079	0.1555
Schistosoma mansoni	integrin alpha-ps	0.011	0.0222	0.0222
Echinococcus granulosus	lamin	0.0031	0.0024	0.0062
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0002	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0062	0.0102	0.0264
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.0476	0.0476
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0024	0.0478
Brugia malayi	Zinc finger, C2H2 type family protein	0.1578	0.3873	0.3873
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.007	0.1383
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.1578	0.3873	0.3873
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0002	0.0002
Echinococcus multilocularis	polycomb protein SCMH1	0.0055	0.0083	0.0215
Schistosoma mansoni	hypothetical protein	0.0053	0.0079	0.0079
Loa Loa (eye worm)	TAR-binding protein	0.0213	0.0476	0.9411
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0002	0.0006
Echinococcus multilocularis	lamin dm0	0.0031	0.0024	0.0062
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.0002	0.0002
Trichomonas vaginalis	set domain proteins, putative	0.0256	0.0584	0.1507
Entamoeba histolytica	hypothetical protein	0.0041	0.0048	0.0125
Plasmodium vivax	SET domain protein, putative	0.0032	0.0027	0.0027
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.1578	0.3873	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0027	0.0027
Brugia malayi	intermediate filament protein	0.0031	0.0024	0.0024
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Echinococcus granulosus	tar DNA binding protein	0.0213	0.0476	0.123
Entamoeba histolytica	hypothetical protein	0.0041	0.0048	0.0125
Entamoeba histolytica	hypothetical protein	0.0041	0.0048	0.0125
Echinococcus granulosus	intermediate filament protein	0.0031	0.0024	0.0062
Plasmodium falciparum	dihydroorotate dehydrogenase	0.4041	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0027	0.0027
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0027	0.0027
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.0476	0.0476
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1578	0.3873	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0055	0.0083	0.0215
Loa Loa (eye worm)	MBCTL1	0.0062	0.0102	0.202
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.1578	0.3873	1
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0002	0.0002
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0002	0.0006
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.007	0.0181
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0048	0.0125
Trypanosoma brucei	unspecified product	0.0022	0.0002	0.0002
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.022	0.0495	0.1278
Brugia malayi	hypothetical protein	0.0041	0.0048	0.0048
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.0002	0.0002
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0048	0.0125
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0024	0.0478
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0024	0.0478
Echinococcus multilocularis	lamin	0.0031	0.0024	0.0062
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0062	0.0102	0.0102
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0121	0.0121
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.0121	0.0121
Entamoeba histolytica	hypothetical protein	0.0041	0.0048	0.0125
Brugia malayi	Pre-SET motif family protein	0.0225	0.0506	0.0506
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0002	0.0006
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.4041	1	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0027	0.0071
Loa Loa (eye worm)	RNA binding protein	0.0213	0.0476	0.9411
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.4041	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1578	0.3873	1
Brugia malayi	TAR-binding protein	0.0213	0.0476	0.0476
Onchocerca volvulus		0.0055	0.0083	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0083	0.1648
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0055	0.0083	0.1059
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0121	0.0121
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0027	0.0027
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.0121	0.0312
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0024	0.0024
Onchocerca volvulus		0.0032	0.0027	0.0056
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0024	0.0024
Schistosoma mansoni	hypothetical protein	0.0337	0.0786	0.0786
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.0476	0.0476
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0002	0.0045
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0002	0.0002
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0002	0.0002
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.1578	0.3873	1
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0002	0.0006
Echinococcus multilocularis	dna polymerase eta	0.0022	0.0002	0.0006
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0121	0.0121
Echinococcus granulosus	integrin alpha ps	0.0053	0.0079	0.0203
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.007	0.007
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Schistosoma mansoni	dihydroorotate dehydrogenase	0.4041	1	1
Schistosoma mansoni	lamin	0.0031	0.0024	0.0024
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0062	0.0102	0.0264
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0022	0.0002	0.0006
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0062	0.0102	0.0264
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0002	0.0045
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.1578	0.3873	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.1578	0.3873	1
Echinococcus granulosus	dna polymerase eta	0.0022	0.0002	0.0006
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.4041	1	1
Schistosoma mansoni	integrin alpha-4	0.0472	0.1122	0.1122
Loa Loa (eye worm)	hypothetical protein	0.0057	0.009	0.178
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.007	0.007
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0002	0.0002
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0	0.5
Leishmania major	DNA polymerase eta, putative	0.0022	0.0002	0.0002
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.4041	1	1
Brugia malayi	Integrin alpha pat-2 precursor	0.011	0.0222	0.0222
Loa Loa (eye worm)	integrin alpha pat-2	0.011	0.0222	0.4379
Schistosoma mansoni	lamin	0.0031	0.0024	0.0024
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0062	0.0102	0.0102
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.4041	1	1
Brugia malayi	mbt repeat family protein	0.0055	0.0083	0.0083
Echinococcus granulosus	integrin alpha 3	0.0053	0.0079	0.0203
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0048	0.0048
Echinococcus multilocularis	integrin alpha ps	0.0053	0.0079	0.0203
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0002	0.0002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0002	0.0002
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0225	0.0506	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 101 nmol/L	Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA	ChEMBL.	18160288
IC50 (binding)	= 101 nmol/L	Displacement of VCAM1 from human VLA4 in Jurkat cells by ELISA	ChEMBL.	18160288

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 505007