TDR Targets

Basic information

Technical information

TDR Targets ID: 1773953
Name: (2S)-2-[[2-diethylamino-5-(methylsulfonyl-pro pan-2-ylamino)pyrimidin-4-yl]amino]-3-[4-(pyr rolidine-1-carbonyloxy)phenyl]propanoic acid
MW: 562.682 | Formula: C26H38N6O6S
H donors: 2 H acceptors: 7 LogP: 3.49 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCN(c1ncc(c(n1)N[C@H](C(=O)O)Cc1ccc(cc1)OC(=O)N1CCCC1)N(S(=O)(=O)C)C(C)C)CC
InChi: 1S/C26H38N6O6S/c1-6-30(7-2)25-27-17-22(32(18(3)4)39(5,36)37)23(29-25)28-21(24(33)34)16-19-10-12-20(13-11-19)38-26(35)31-14-8-9-15-31/h10-13,17-18,21H,6-9,14-16H2,1-5H3,(H,33,34)(H,27,28,29)/t21-/m0/s1
InChiKey: SDRNIMLNYYTUKR-NRFANRHFSA-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

(2S)-2-[[2-diethylamino-5-(isopropyl-methylsulfonyl-amino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
(2S)-2-[[2-diethylamino-5-(isopropyl-methylsulfonylamino)-4-pyrimidinyl]amino]-3-[4-(oxo-1-pyrrolidinylmethoxy)phenyl]propanoic acid
(2S)-2-[[2-diethylamino-5-(isopropyl-mesyl-amino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propionic acid
(2S)-2-[[2-diethylamino-5-(methylsulfonyl-propan-2-yl-amino)pyrimidin-4-yl]amino]-3-(4-pyrrolidin-1-ylcarbonyloxyphenyl)propanoic acid

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	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
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
Schistosoma japonicum	Integrin beta-PS 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
Schistosoma mansoni	integrin alpha-4	Get druggable targets OG5_133980	All targets in OG5_133980
Loa Loa (eye worm)	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
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0545	0.0315	0.7126
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0153	0.0024	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.9087	0.666	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0153	0.0024	0.0036
Giardia lamblia	Hypothetical protein	0.5363	0.3894	1
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0153	0.0024	0.0036
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0036
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.043	0.0229	0.5164
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3877	0.279	0.4189
Loa Loa (eye worm)	hypothetical protein	0.5209	0.378	0.5675
Plasmodium falciparum	plasmepsin III	0.0545	0.0315	1
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.0153	0.0024	0.0018
Plasmodium falciparum	plasmepsin II	0.0545	0.0315	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0241	0.0089	0.0098
Plasmodium falciparum	plasmepsin V	0.0545	0.0315	1
Mycobacterium ulcerans	hypothetical protein	0.5363	0.3894	1
Plasmodium vivax	aspartyl proteinase, putative	0.0545	0.0315	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0464	0.0254	0.0347
Onchocerca volvulus		0.0545	0.0315	0.0439
Toxoplasma gondii	aspartyl protease ASP1	0.0545	0.0315	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0414	0.0217	0.053
Trypanosoma brucei	phosphoglycerate mutase, putative	0.0153	0.0024	0.0018
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0153	0.0024	0.0391
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0153	0.0024	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0153	0.0024	0.0036
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.1126	0.0746	0.1089
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.9087	0.666	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3877	0.279	0.4189
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0153	0.0024	0.5
Giardia lamblia	Hypothetical protein	0.5363	0.3894	1
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.8933	0.6546	0.9829
Mycobacterium tuberculosis	Conserved protein	0.0153	0.0024	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Plasmodium vivax	aspartyl proteinase, putative	0.0545	0.0315	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0024	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0545	0.0315	0.0473
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.043	0.0229	0.7173
Trypanosoma brucei	glycerolphosphate mutase, putative	0.0153	0.0024	0.0018
Plasmodium vivax	plasmepsin IV, putative	0.0545	0.0315	1
Schistosoma mansoni	hypothetical protein	0.0153	0.0024	0.0012
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0612	0.0364	0.0513
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0153	0.0024	0.0036
Loa Loa (eye worm)	hypothetical protein	0.8933	0.6546	0.9829
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0173	0.0039	0.0069
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0153	0.0024	0.0036
Loa Loa (eye worm)	phosphoglycerate mutase	0.0153	0.0024	0.0036
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0545	0.0315	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0018
Brugia malayi	Pepsin A precursor	0.0545	0.0315	0.7126
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0153	0.0024	0.0031
Schistosoma mansoni	hypothetical protein	0.0153	0.0024	0.0012
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.9087	0.666	1
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0153	0.0024	0.0036
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0153	0.0024	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.043	0.0229	0.056
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0545	0.0315	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.9087	0.666	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Mycobacterium leprae	conserved hypothetical protein	0.0153	0.0024	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3877	0.279	0.4179
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0153	0.0024	0.0036
Loa Loa (eye worm)	TK/ABL protein kinase	0.1126	0.0746	0.112
Loa Loa (eye worm)	hypothetical protein	0.0545	0.0315	0.0473
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0153	0.0024	0.0036
Echinococcus granulosus	6 phosphofructo 2 kinase:fructose 2	0.9087	0.666	1
Toxoplasma gondii	aspartyl protease ASP3	0.0545	0.0315	1
Plasmodium vivax	plasmepsin V, putative	0.0545	0.0315	1
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.5363	0.3894	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0018
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0137	0.0012	0.0018
Entamoeba histolytica	hypothetical protein	0.0363	0.0179	0.0431
Schistosoma mansoni	integrin alpha-4	0.0472	0.026	0.0249
Mycobacterium tuberculosis	Conserved protein	0.0153	0.0024	0.5
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0036
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0153	0.0024	0.5
Onchocerca volvulus		0.0545	0.0315	0.0439
Schistosoma mansoni	hypothetical protein	0.0153	0.0024	0.0012
Brugia malayi	phosphoglycerate mutase family protein	0.0153	0.0024	0.0458
Loa Loa (eye worm)	aspartyl protease 6	0.0545	0.0315	0.0473
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.9087	0.666	1
Echinococcus granulosus	integrin beta 2	0.0616	0.0368	0.0518
Brugia malayi	UBASH3A protein homolog	0.0153	0.0024	0.0458
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0153	0.0024	0.0391
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.043	0.0229	0.7173
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Plasmodium vivax	aspartyl protease, putative	0.0545	0.0315	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0153	0.0024	0.0391
Schistosoma mansoni	phosphoglycerate mutase	0.0153	0.0024	0.0012
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.5363	0.3894	1
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0241	0.0089	0.0098
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0545	0.0315	0.0439
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0153	0.0024	0.0031
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.8933	0.6546	0.9829
Brugia malayi	hypothetical protein	0.0545	0.0315	0.7126
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0241	0.0089	0.1947
Mycobacterium leprae	conserved hypothetical protein	0.0153	0.0024	0.5
Brugia malayi	Integrin beta pat-3 precursor	0.0714	0.0441	1
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0036
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0153	0.0024	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0545	0.0315	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0432	0.0231	0.0346
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.043	0.0229	0.7173
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0545	0.0315	0.0473
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0153	0.0024	0.0391
Loa Loa (eye worm)	phosphatidylinositol 3	0.0545	0.0314	0.0472
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0036
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0153	0.0024	0.0036
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.3877	0.279	0.4169
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0327	0.0152	0.4636
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0153	0.0024	0.0018
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0327	0.0152	0.4636
Echinococcus multilocularis	integrin beta 2	0.0616	0.0368	0.0518
Schistosoma mansoni	hypothetical protein	0.0153	0.0024	0.0012
Schistosoma mansoni	6-phosphofructokinase	0.9087	0.666	0.6656
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0153	0.0024	0.5
Brugia malayi	aspartic protease BmAsp-1, identical	0.0545	0.0315	0.7126
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0153	0.0024	0.0036
Plasmodium vivax	aspartyl protease, putative	0.0545	0.0315	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0024	0.0036
Schistosoma mansoni	hypothetical protein	0.0153	0.0024	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0024	0.0036
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0153	0.0024	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0153	0.0024	0.0391
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0612	0.0364	0.0353
Trichomonas vaginalis	conserved hypothetical protein	0.0153	0.0024	0.0391
Loa Loa (eye worm)	integrin beta-2	0.0714	0.0441	0.0661
Toxoplasma gondii	aspartyl protease	0.0545	0.0315	1
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0153	0.0024	0.5
Plasmodium vivax	aspartyl protease, putative	0.0545	0.0315	1
Treponema pallidum	phosphoglyceromutase	0.0153	0.0024	0.5
Plasmodium falciparum	plasmepsin X	0.0545	0.0315	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.8933	0.6546	0.9828
Schistosoma mansoni	cathepsin D (A01 family)	0.0545	0.0315	0.0303
Plasmodium falciparum	plasmepsin VI	0.0545	0.0315	1
Loa Loa (eye worm)	hypothetical protein	0.0545	0.0315	0.0473
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0153	0.0024	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0363	0.0179	0.0431
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0018
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0153	0.0024	0.5
Schistosoma mansoni	cathepsin D (A01 family)	0.0545	0.0315	0.0303
Plasmodium falciparum	plasmepsin IX	0.0545	0.0315	1
Plasmodium falciparum	plasmepsin VII	0.0545	0.0315	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.043	0.0229	0.0344
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0545	0.0315	0.0473
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.0153	0.0024	0.0018
Brugia malayi	phosphoglycerate mutase family protein	0.0153	0.0024	0.0458
Trichomonas vaginalis	conserved hypothetical protein	0.0153	0.0024	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0241	0.0089	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0024	0.0036
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0545	0.0315	1
Plasmodium falciparum	plasmepsin I	0.0545	0.0315	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.005	0.0075
Mycobacterium leprae	probable isochorismate synthase EntC	0.0153	0.0024	0.5
Schistosoma mansoni	integrin beta subunit	0.049	0.0274	0.0262
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0153	0.0024	0.0031
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.043	0.0229	0.0344
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0182	0.0045	0.0943
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0612	0.0364	0.0513
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0153	0.0024	0.5
Schistosoma mansoni	tyrosine kinase	0.111	0.0734	0.0723
Brugia malayi	aspartic protease BmAsp-2, identical	0.0545	0.0315	0.7126
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.8933	0.6546	0.9829
Loa Loa (eye worm)	hypothetical protein	0.9087	0.666	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0545	0.0315	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0004	0.0005
Plasmodium falciparum	plasmepsin VIII, putative	0.0545	0.0315	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.1126	0.0746	0.1089
Brugia malayi	Tyrosine-protein kinase abl-1	0.0464	0.0254	0.5733
Onchocerca volvulus		0.9087	0.666	1
Brugia malayi	hypothetical protein	0.0545	0.0315	0.7126
Mycobacterium leprae	conserved hypothetical protein	0.0153	0.0024	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0678	0.0413	0.938
Plasmodium falciparum	plasmepsin IV	0.0545	0.0315	1
Schistosoma mansoni	hypothetical protein	0.0153	0.0024	0.0012
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0153	0.0024	0.0036
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0137	0.0012	0.0187
Schistosoma mansoni	phosphoglycerate mutase	0.0153	0.0024	0.0012
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0126	0.0004	0.0005
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0153	0.0024	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.0227 uM	Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin	ChEMBL.	23777782
IC50 (binding)	= 0.223 uM	Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1	ChEMBL.	23777782
IC50 (binding)	= 7.2211 uM	Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin	ChEMBL.	23777782

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: CHEMBL2407883

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 1773953