Detailed information for compound 59267

Basic information

Technical information
  • TDR Targets ID: 59267
  • Name: (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amin o]-3-[4-[(3,5-dichloropyridine-4-carbonyl)ami no]phenyl]propanoic acid
  • MW: 528.172 | Formula: C21H14Cl4N4O4
  • H donors: 3 H acceptors: 6 LogP: 3.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NC(=O)c1c(Cl)cncc1Cl)Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl
  • InChi: 1S/C21H14Cl4N4O4/c22-12-6-26-7-13(23)17(12)19(30)28-11-3-1-10(2-4-11)5-16(21(32)33)29-20(31)18-14(24)8-27-9-15(18)25/h1-4,6-9,16H,5H2,(H,28,30)(H,29,31)(H,32,33)/t16-/m0/s1
  • InChiKey: XQYVKXLNFSIYBI-INIZCTEOSA-N  

Network

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Synonyms

  • (2S)-2-[[(3,5-dichloro-4-pyridyl)-oxomethyl]amino]-3-[4-[[(3,5-dichloro-4-pyridyl)-oxomethyl]amino]phenyl]propanoic acid
  • (2S)-2-[(3,5-dichloropyridin-4-yl)carbonylamino]-3-[4-[(3,5-dichloropyridin-4-yl)carbonylamino]phenyl]propanoic acid
  • (2S)-2-[(3,5-dichloroisonicotinoyl)amino]-3-[4-[(3,5-dichloroisonicotinoyl)amino]phenyl]propionic acid
  • (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propionic acid

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
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 mansoni integrin beta subunit 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 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
Brugia malayi Integrin beta pat-3 precursor 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
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0748 0.065
Brugia malayi hypothetical protein 0.0125 0.1772 0.2322
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0272 0.0506
Brugia malayi hypothetical protein 0.0125 0.1772 0.2322
Brugia malayi glutathione reductase 0.0039 0.0321 0.0302
Brugia malayi hypothetical protein 0.0125 0.1772 0.2322
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.1772 0.2322
Loa Loa (eye worm) ACC-1 protein 0.0271 0.4231 0.417
Loa Loa (eye worm) hypothetical protein 0.0053 0.0559 0.0459
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0271 0.4231 0.5518
Giardia lamblia Lysyl-tRNA synthetase 0.0026 0.0106 0.0053
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0271 0.4231 0.5518
Loa Loa (eye worm) sugar transporter 0.0117 0.1632 0.1544
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0271 0.4231 0.5747
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0036 0.0269 0.0166
Entamoeba histolytica hypothetical protein 0.0146 0.2126 1
Schistosoma mansoni nAChR subunit 0.0271 0.4231 0.5518
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.1632 0.3642
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0527 0.0534
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0036 0.0269 0.0228
Leishmania major glucose transporter, lmgt3 0.0036 0.0276 0.4067
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0748 0.1604
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Plasmodium falciparum proline--tRNA ligase 0.0041 0.0354 0.0316
Schistosoma mansoni acetylcholine receptor subunit beta 0.0125 0.1772 0.2271
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.1632 0.3642
Plasmodium vivax calcium-dependent protein kinase, putative 0.0036 0.0269 0.0208
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.0321 0.2191
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0271 0.4231 0.5747
Toxoplasma gondii thioredoxin reductase 0.0039 0.0321 0.0423
Brugia malayi Cytochrome P450 family protein 0.0026 0.0113 0.0012
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0146 0.2126 0.2815
Schistosoma mansoni serine/threonine protein kinase 0.0036 0.0269 0.0285
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Leishmania major protein kinase, putative 0.0036 0.0269 0.3884
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0276 0.1423
Trypanosoma brucei trypanothione reductase 0.0039 0.0321 0.5132
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Loa Loa (eye worm) hypothetical protein 0.0057 0.0636 0.0537
Schistosoma mansoni hypothetical protein 0.0036 0.0272 0.029
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0041 0.0354 0.591
Echinococcus granulosus nAChR subunit 0.0146 0.2126 0.478
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Mycobacterium tuberculosis Probable reductase 0.0089 0.116 0.8706
Echinococcus granulosus integrin alpha ps 0.011 0.1528 0.34
Plasmodium falciparum calcium-dependent protein kinase 4 0.0036 0.0269 0.0208
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0527 0.0534
Onchocerca volvulus 0.0146 0.2126 0.1438
Echinococcus granulosus glycine receptor subunit alpha 1 0.0271 0.4231 0.9634
Mycobacterium tuberculosis Probable oxidoreductase 0.0098 0.1327 1
Onchocerca volvulus 0.0271 0.4231 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0269 0.0498
Brugia malayi Cation transporter family protein 0.0271 0.4231 0.5747
Echinococcus multilocularis integrin alpha ps 0.011 0.1528 0.34
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0125 0.1772 0.2322
Brugia malayi hypothetical protein 0.0057 0.0636 0.0739
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0125 0.1772 0.3965
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0098 0.1327 1
Echinococcus multilocularis integrin alpha ps 0.0053 0.0559 0.1167
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Brugia malayi Cation transporter family protein 0.0271 0.4231 0.5747
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0271 0.4231 0.9634
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0271 0.4231 0.9634
Leishmania major glucose transporter, lmgt1 0.0036 0.0276 0.4067
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.033 0.064
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0271 0.4231 0.9634
Schistosoma mansoni protein kinase 0.0036 0.0269 0.0285
Entamoeba histolytica protein kinase, putative 0.0036 0.0269 0.0811
Schistosoma mansoni neurotransmitter gated ion channel 0.0125 0.1772 0.2271
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.033 0.064
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0271 0.4231 0.417
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0125 0.1772 0.1685
Echinococcus granulosus tar DNA binding protein 0.0064 0.0748 0.1604
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0098 0.1327 1
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0271 0.4231 0.417
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.0321 0.0274
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0272 0.029
Echinococcus granulosus flap endonuclease 1 0.0026 0.0105 0.012
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Entamoeba histolytica hypothetical protein 0.0036 0.0272 0.0827
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0125 0.1772 0.3965
Schistosoma mansoni protein kinase 0.0036 0.0269 0.0285
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0041 0.0354 0.591
Schistosoma mansoni integrin beta subunit 0.0223 0.3422 0.4449
Brugia malayi Kelch motif family protein 0.0057 0.0636 0.0739
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0125 0.1772 0.3965
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.1632 0.3642
Echinococcus granulosus glycine receptor subunit alpha 1 0.0271 0.4231 0.9634
Plasmodium falciparum calcium-dependent protein kinase 3 0.0036 0.0269 0.0208
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.0188 0.2843 0.5353
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0271 0.4231 0.5747
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Loa Loa (eye worm) acetylcholine receptor protein 0.0125 0.1772 0.1685
Echinococcus granulosus integrin alpha ps 0.0053 0.0559 0.1167
Brugia malayi Integrin alpha pat-2 precursor 0.011 0.1528 0.1982
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0026 0.0106 0.0019
Echinococcus granulosus nAChR subunit 0.0271 0.4231 0.9634
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0271 0.4231 0.417
Plasmodium vivax proline--tRNA ligase, putative 0.0041 0.0354 0.0316
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0271 0.4231 0.9634
Loa Loa (eye worm) LGC-31 protein 0.0271 0.4231 0.417
Brugia malayi Cation transporter family protein 0.0271 0.4231 0.5747
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0276 0.1423
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0036 0.0269 0.3884
Loa Loa (eye worm) ACC-1 protein 0.0271 0.4231 0.417
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0748 0.0919
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.1772 0.2322
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0527 1
Schistosoma mansoni hypothetical protein 0.0053 0.0559 0.0668
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0146 0.2126 0.2738
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0035 0.0256 0.0751
Leishmania major trypanothione reductase 0.0039 0.0321 0.5132
Loa Loa (eye worm) hypothetical protein 0.0035 0.0256 0.0153
Echinococcus multilocularis glycine receptor subunit beta 0.0271 0.4231 0.9634
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0271 0.4231 0.5747
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0276 0.1423
Plasmodium falciparum protein kinase 7 0.0329 0.522 0.6472
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0271 0.4231 0.5518
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0036 0.0269 0.0498
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.0321 0.6099
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0271 0.4231 0.5747
Schistosoma mansoni integrin alpha-ps 0.011 0.1528 0.1948
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.116 0.8706
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.116 0.8706
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0276 0.1423
Plasmodium vivax CDK-related protein kinase 6, putative 0.0495 0.8009 1
Toxoplasma gondii protein kinase, putative 0.0329 0.522 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0271 0.4231 0.5747
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0036 0.0269 0.0498
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0271 0.4231 0.5747
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0041 0.0354 0.0488
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0271 0.4231 0.9634
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0035 0.0256 0.0211
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0146 0.2126 0.2738
Schistosoma mansoni nAChR subunit 0.0271 0.4231 0.5518
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0036 0.0269 0.0166
Plasmodium falciparum thioredoxin reductase 0.0039 0.0321 0.0274
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.1632 0.3642
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0125 0.1772 0.2322
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Chlamydia trachomatis lysine--tRNA ligase 0.0026 0.0106 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0559 0.0459
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0036 0.0269 0.0321
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0271 0.4231 0.5747
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0748 0.0919
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0035 0.0256 0.0269
Loa Loa (eye worm) hypothetical protein 0.0028 0.0146 0.0042
Schistosoma mansoni acetylcholine receptor-related 0.0125 0.1772 0.2271
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0527 1
Schistosoma mansoni glucose transport protein 0.0117 0.1632 0.2086
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0276 0.1423
Onchocerca volvulus 0.0271 0.4231 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0106 0.007
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0271 0.4231 0.9634
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0271 0.4231 0.5747
Giardia lamblia Prolyl-tRNA synthetase 0.0035 0.0256 1
Plasmodium falciparum mitogen-activated protein kinase 2 0.0188 0.2843 0.3464
Echinococcus granulosus glycine receptor subunit alpha 1 0.0271 0.4231 0.9634
Echinococcus granulosus lysyl tRNA synthetase 0.0026 0.0106 0.0122
Echinococcus granulosus glycine receptor subunit beta 0.0271 0.4231 0.9634
Echinococcus multilocularis nAChR subunit 0.0146 0.2126 0.478
Onchocerca volvulus 0.0271 0.4231 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0271 0.4231 0.9634
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0271 0.4231 0.9634
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0271 0.4231 0.9634
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0041 0.0354 0.6723
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.1632 0.3642
Brugia malayi hypothetical protein 0.0036 0.0272 0.0233
Loa Loa (eye worm) integrin beta-2 0.0378 0.6043 0.6001
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0271 0.4231 0.9634
Brugia malayi hypothetical protein 0.0033 0.0222 0.0163
Echinococcus multilocularis calcium dependent protein kinase 0.0033 0.0231 0.0412
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0271 0.4231 0.417
Brugia malayi Thioredoxin reductase 0.0039 0.0321 0.0302
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0271 0.4231 0.5518
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0036 0.0269 0.0498
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0276 0.4067
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0276 0.5246
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0271 0.4231 0.5747
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Schistosoma mansoni nAChR subunit 0.0271 0.4231 0.5518
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0125 0.1772 0.1685
Schistosoma mansoni neurotransmitter gated ion channel 0.0146 0.2126 0.2738
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0146 0.2126 0.2815
Schistosoma mansoni flap endonuclease-1 0.0023 0.0063 0.0013
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0036 0.0269 0.0208
Trichomonas vaginalis CAMK family protein kinase 0.0036 0.0269 0.1374
Trichomonas vaginalis conserved hypothetical protein 0.0117 0.1632 1
Leishmania major lysyl-tRNA synthetase, putative 0.0026 0.0106 0.0019
Brugia malayi hypothetical protein 0.0051 0.0527 0.0588
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0527 0.0825
Entamoeba histolytica hypothetical protein 0.0036 0.0272 0.0827
Schistosoma mansoni glucose transport protein 0.0117 0.1632 0.2086
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0271 0.4231 0.5518
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0036 0.0269 0.0321
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0271 0.4231 0.9634
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0271 0.4231 0.5747
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0035 0.0256 0.047
Brugia malayi lysyl-tRNA synthetase 0.0026 0.0106 0.0001
Leishmania major hypothetical protein, conserved 0.0051 0.0527 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0271 0.4231 0.9634
Brugia malayi hypothetical protein 0.0125 0.1772 0.2322
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0271 0.4231 0.417
Plasmodium falciparum calcium-dependent protein kinase 2 0.0036 0.0269 0.0208
Plasmodium falciparum calcium-dependent protein kinase 5 0.0036 0.0269 0.0208
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0125 0.1772 0.2322
Plasmodium vivax lysine--tRNA ligase, putative 0.0026 0.0106 0.0001
Loa Loa (eye worm) hypothetical protein 0.0057 0.0636 0.0537
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.6043 0.827
Entamoeba histolytica protein kinase, putative 0.0036 0.0269 0.0811
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.116 0.8706
Echinococcus granulosus integrin alpha 3 0.0053 0.0559 0.1167
Loa Loa (eye worm) hypothetical protein 0.0026 0.0106 0.0001
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0748 0.0919
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0276 0.4067
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0106 0.007
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0146 0.2126 0.2815
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0188 0.2843 0.3464
Loa Loa (eye worm) hypothetical protein 0.0051 0.0527 0.0427
Echinococcus granulosus calcium dependent protein kinase 0.0033 0.0231 0.0412
Plasmodium vivax glutathione reductase, putative 0.0039 0.0321 0.0274
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0041 0.0354 0.591
Plasmodium falciparum glutathione reductase 0.0039 0.0321 0.0274
Loa Loa (eye worm) RNA binding protein 0.0064 0.0748 0.065
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0035 0.0256 0.047
Entamoeba histolytica hypothetical protein 0.0026 0.0106 0.0004
Echinococcus multilocularis integrin beta 2 0.028 0.439 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.116 0.8706
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0271 0.4231 0.5747
Echinococcus granulosus glycine receptor subunit beta 0.0271 0.4231 0.9634
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0748 0.0896
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0271 0.4231 0.9634
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0748 0.0919
Schistosoma mansoni glucose transport protein 0.0117 0.1632 0.2086
Plasmodium falciparum protein kinase 6 0.0495 0.8009 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0276 0.4067
Echinococcus multilocularis integrin alpha 3 0.0053 0.0559 0.1167
Echinococcus granulosus integrin beta 2 0.028 0.439 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0527 0.0534
Schistosoma mansoni integrin alpha-ps 0.0057 0.0636 0.077
Echinococcus multilocularis General substrate transporter 0.01 0.1356 0.3005
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0117 0.1632 0.3642
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0271 0.4231 0.9634
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0276 0.5246
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0035 0.0256 0.0211
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0105 0.1988
Trypanosoma brucei glucose transporter, putative 0.0036 0.0276 0.4067
Onchocerca volvulus 0.0146 0.2126 0.1438
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0098 0.1327 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0256 0.0153
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0053 0.0559 0.0632
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0106 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0271 0.4231 0.9634
Loa Loa (eye worm) integrin alpha pat-2 0.011 0.1528 0.1438
Schistosoma mansoni neurotransmitter gated ion channel 0.0125 0.1772 0.2271
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0272 0.0506
Echinococcus granulosus General substrate transporter 0.01 0.1356 0.3005
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0117 0.1632 0.3642
Schistosoma mansoni nAChR subunit 0.0271 0.4231 0.5518
Trypanosoma cruzi hexose transporter 0.0036 0.0276 0.5246
Schistosoma mansoni nAChR subunit 0.0271 0.4231 0.5518
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0271 0.4231 0.5747
Schistosoma mansoni nAChR subunit 0.0125 0.1772 0.2271
Brugia malayi RNA binding protein 0.0064 0.0748 0.0896
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0271 0.4231 0.5747
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0269 0.0498
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0113 0.0009
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0271 0.4231 0.9634
Echinococcus multilocularis integrin alpha ps 0.011 0.1528 0.34
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0125 0.1772 0.2322
Schistosoma mansoni hypothetical protein 0.0117 0.1632 0.2086
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0271 0.4231 0.9634
Brugia malayi Cam kinase protein 1 0.0036 0.0269 0.0228
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0527 1
Plasmodium falciparum hexose transporter 0.0117 0.1632 0.1933
Leishmania major glucose transporter/membrane transporter D2, putative 0.0036 0.0276 0.4067
Loa Loa (eye worm) GABA receptor subunit 0.0146 0.2126 0.2043
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Brugia malayi excitatory GABA receptor EXP-1A 0.0271 0.4231 0.5747
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0748 0.0919
Echinococcus multilocularis nAChR subunit 0.0271 0.4231 0.9634
Toxoplasma gondii facilitative glucose transporter GT1 0.0117 0.1632 0.2986
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0036 0.0269 0.0321
Onchocerca volvulus 0.0271 0.4231 1
Trypanosoma brucei glucose transporter 1E 0.0036 0.0276 0.4067
Entamoeba histolytica hypothetical protein 0.0036 0.0272 0.0827
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0035 0.0256 0.0269
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0035 0.0256 0.1297
Schistosoma mansoni integrin alpha-4 0.0472 0.7625 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Trypanosoma brucei glucose transporter 2A 0.0036 0.0276 0.4067
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0041 0.0354 0.6723
Schistosoma mansoni integrin alpha 0.011 0.1528 0.1948
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Entamoeba histolytica hypothetical protein 0.0036 0.0272 0.0827
Brugia malayi hypothetical protein 0.0125 0.1772 0.2322
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Plasmodium vivax hexose transporter 0.0117 0.1632 0.1933
Loa Loa (eye worm) hypothetical protein 0.0327 0.518 0.5129
Loa Loa (eye worm) hypothetical protein 0.0452 0.7285 0.7257
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Onchocerca volvulus 0.0271 0.4231 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0269 0.0498
Echinococcus multilocularis glycine receptor subunit beta 0.0271 0.4231 0.9634
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0276 0.1423
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0117 0.1632 0.3642
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0125 0.1772 0.3965
Plasmodium falciparum lysine--tRNA ligase 0.0026 0.0106 0.0001
Echinococcus multilocularis lysyl tRNA synthetase 0.0026 0.0106 0.0122
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.116 0.8706
Schistosoma mansoni nAChR subunit 0.0271 0.4231 0.5518
Toxoplasma gondii lysine-tRNA ligase 0.0026 0.0106 0.0002
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0276 0.5246
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0026 0.0106 0.2003
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.0636 0.0537
Schistosoma mansoni nAChR subunit 0.0125 0.1772 0.2271
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0036 0.0269 0.0498
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0089 0.116 0.8706
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0105 0.012
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0271 0.4231 0.9634
Loa Loa (eye worm) glutathione reductase 0.0039 0.0321 0.0219
Schistosoma mansoni nAChR subunit 0.0271 0.4231 0.5518
Leishmania major glucose transporter, lmgt2 0.0036 0.0276 0.4067
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0748 0.065
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0106 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0125 0.1772 0.3965
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Plasmodium falciparum calcium-dependent protein kinase 1 0.0036 0.0269 0.0208
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0271 0.4231 0.417
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0026 0.0106 0.0342
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0146 0.2126 0.2815
Loa Loa (eye worm) hypothetical protein 0.0146 0.2126 0.2043
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0036 0.0269 0.0498
Schistosoma mansoni protein kinase 0.0036 0.0269 0.0285
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0036 0.0269 0.0208
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0276 0.1423
Loa Loa (eye worm) hypothetical protein 0.0057 0.0636 0.0537
Onchocerca volvulus Putative nachr subunit 0.0271 0.4231 1
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0036 0.0269 0.0208
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0105 0.0337
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0271 0.4231 0.5747
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0035 0.0256 0.1687
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Loa Loa (eye worm) hypothetical protein 0.0036 0.0269 0.0166
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0452 0.7285 1
Onchocerca volvulus 0.0271 0.4231 1
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0271 0.4231 0.5518
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Brugia malayi TAR-binding protein 0.0064 0.0748 0.0896
Loa Loa (eye worm) hypothetical protein 0.0125 0.1772 0.1685
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.0321 0.0219
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0026 0.0106 0.0514
Loa Loa (eye worm) hypothetical protein 0.0271 0.4231 0.417
Brugia malayi Sugar transporter family protein 0.0117 0.1632 0.2128

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 nM Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay. ChEMBL. 12039569
IC50 (binding) = 0.5 nM Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay. ChEMBL. 12039569
IC50 (binding) = 0.9 nM Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay. ChEMBL. 12039569
IC50 (binding) = 0.9 nM Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay. ChEMBL. 12039569
k (ADMET) = 3.9 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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