TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 262.347 | Formula: C15H22N2O2
H donors: 3 H acceptors: 2 LogP: -0.11 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C/C=C(/C(C(C)C)NCc1ccc(cc1)N)\C(=O)O
InChi: 1S/C15H22N2O2/c1-4-13(15(18)19)14(10(2)3)17-9-11-5-7-12(16)8-6-11/h4-8,10,14,17H,9,16H2,1-3H3,(H,18,19)/b13-4-
InChiKey: NCWHLVDRDBQEIS-PQMHYQBVSA-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, beta 3 (platelet glycoprotein IIIa, antigen CD61)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
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
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	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
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase type vIII, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.006	0.0209	0.0639
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.009	0.0624	0.0846
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Mycobacterium leprae	Possible transporter protein	0.006	0.0209	0.0283
Schistosoma mansoni	60S ribosomal protein L21	0.006	0.0209	0.0226
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate synthase	0.057	0.7376	1
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0115	0.0977	0.0977
Trichomonas vaginalis	guanylate cyclase beta 1 subunit, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Brugia malayi	MH2 domain containing protein	0.0122	0.107	0.107
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase type, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase type, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.006	0.0209	0.0639
Entamoeba histolytica	transketolase, putative	0.0045	0	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	glutaminase	0.0278	0.3274	0.3274
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	intestinal guanylate cyclase, putative	0.006	0.0209	0.0639
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0074	0.0074
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Echinococcus granulosus	single minded 2	0.006	0.0209	0.0226
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0074	0.0074
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.006	0.0209	0.0226
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1524	0.1524
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.006	0.0209	0.0639
Leishmania major	fatty acid transporter protein-like protein	0.0082	0.0514	1
Mycobacterium ulcerans	glutaminase	0.0278	0.3274	0.4439
Brugia malayi	AMP-binding enzyme family protein	0.009	0.0624	0.0624
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0074	0.0074
Schistosoma mansoni	voltage-gated potassium channel	0.006	0.0209	0.0226
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.006	0.0209	0.0639
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0082	0.0514	0.0697
Toxoplasma gondii	1-deoxy-D-xylulose-5-phosphate synthase	0.057	0.7376	1
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.006	0.0209	0.0639
Echinococcus granulosus	microtubule associated protein 2	0.0703	0.9241	1
Echinococcus multilocularis	microtubule associated protein 2	0.0703	0.9241	1
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Echinococcus multilocularis	voltage gated potassium channel	0.006	0.0209	0.0226
Entamoeba histolytica	transketolase, putative	0.0045	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS)	0.057	0.7376	1
Trichomonas vaginalis	adenylate cyclase type, putative	0.006	0.0209	0.0639
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.006	0.0209	0.0226
Chlamydia trachomatis	1-deoxy-D-xylulose-5-phosphate synthase	0.057	0.7376	1
Trichomonas vaginalis	adenylate cyclase type VI, putative	0.006	0.0209	0.0639
Schistosoma mansoni	microtubule-associated protein tau	0.0703	0.9241	1
Schistosoma mansoni	hypothetical protein	0.006	0.0209	0.0226
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	glutaminase 2	0.0278	0.3274	0.3274
Echinococcus granulosus	voltage gated potassium channel	0.006	0.0209	0.0226
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.009	0.0624	0.0624
Schistosoma mansoni	voltage-gated potassium channel	0.006	0.0209	0.0226
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Wolbachia endosymbiont of Brugia malayi	transketolase	0.0045	0	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylyl cyclase type V, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.006	0.0209	0.0209
Treponema pallidum	1-deoxy-D-xylulose-5-phosphate synthase	0.057	0.7376	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0083	0.0529	1
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase beta 2 subunit, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Mycobacterium ulcerans	1-deoxy-D-xylulose-5-phosphate synthase	0.057	0.7376	1
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0977	0.0977
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.0604	0.7849	0.7849
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.006	0.0209	0.0209
Trichomonas vaginalis	hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase type III, putative	0.006	0.0209	0.0639
Entamoeba histolytica	transketolase, putative	0.0045	0	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Schistosoma mansoni	integrin beta subunit	0.0445	0.5625	0.6087
Trichomonas vaginalis	glutaminase, putative	0.0278	0.3274	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0074	0.0074
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.107	0.107
Brugia malayi	glutaminase DH11.1	0.0278	0.3274	0.3274
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Entamoeba histolytica	transketolase, chloroplast, putative	0.0045	0	0.5
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0083	0.0529	0.0573
Schistosoma mansoni	glutaminase	0.0278	0.3274	0.3543
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0083	0.0529	0.0573
Schistosoma mansoni	voltage-gated potassium channel	0.006	0.0209	0.0226
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate synthase, putative	0.057	0.7376	1
Schistosoma mansoni	voltage-gated potassium channel	0.006	0.0209	0.0226
Trypanosoma brucei	STE group serine/threonine-protein kinase, putative	0.0064	0.0267	1
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0082	0.0514	0.0697
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	conserved hypothetical protein	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS)	0.057	0.7376	1
Echinococcus multilocularis	integrin beta 2	0.056	0.7242	0.7837
Schistosoma mansoni	voltage-gated potassium channel	0.006	0.0209	0.0226
Schistosoma mansoni	FFA transport protein	0.0083	0.0529	0.0573
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Wolbachia endosymbiont of Brugia malayi	pyruvate dehydrogenase subunit beta	0.0045	0	0.5
Brugia malayi	hypothetical protein	0.0154	0.1524	0.1524
Echinococcus granulosus	integrin beta 2	0.056	0.7242	0.7837
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Brugia malayi	Kelch motif family protein	0.0115	0.0977	0.0977
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Brugia malayi	hypothetical protein	0.0115	0.0977	0.0977
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	adenylate cyclase type III, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	hypothetical protein	0.006	0.0209	0.0209
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0083	0.0529	1
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.006	0.0209	0.0639
Loa Loa (eye worm)	integrin beta-2	0.0756	1	1
Trichomonas vaginalis	adenylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Trichomonas vaginalis	guanylate cyclase, putative	0.006	0.0209	0.0639
Onchocerca volvulus		0.0604	0.7849	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.107	0.107

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.49 uM	Inhibition of alphaVbeta3 integrin-mediated human SK-MEL-24 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr	ChEMBL.	23811088
IC50 (binding)	= 9.8 uM	Inhibition of alpha5beta1 integrin-mediated human K562 cell adhesion to fibronectin incubated for 30 mins before plating measured after 1 hr	ChEMBL.	23811088

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: CHEMBL2418215

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 1768716