Detailed information for compound 935135

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.55 | Formula: C24H28N3NaO7S
  • H donors: 4 H acceptors: 6 LogP: -0.76 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1cccc(c1)NC(=O)[C@H]1NC[C@H](C1)SC1=C(C(=O)[O-])N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C.[Na+]
  • InChi: 1S/C24H29N3O7S.Na/c1-4-34-24(33)13-6-5-7-14(8-13)26-21(29)16-9-15(10-25-16)35-20-11(2)18-17(12(3)28)22(30)27(18)19(20)23(31)32;/h5-8,11-12,15-18,25,28H,4,9-10H2,1-3H3,(H,26,29)(H,31,32);/q;+1/p-1/t11-,12-,15+,16+,17-,18-;/m1./s1
  • InChiKey: XJTAIIXQLWAZLU-ROBYASQTSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0162 0.0905 0.1176
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0054 0.0168 0.0195
Trypanosoma brucei histone deacetylase 4 0.0809 0.5307 0.6934
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0095 0.0447 0.0432
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0187 0.1073 0.1399
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0168 0.0168
Schistosoma mansoni hypothetical protein 0.0086 0.0384 0.0384
Loa Loa (eye worm) phosphatidylinositol 3 0.009 0.0412 0.0524
Loa Loa (eye worm) hypothetical protein 0.0174 0.0983 0.1279
Leishmania major histone deacetylase, putative 0.0809 0.5307 0.6934
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0127 0.0667 0.0862
Schistosoma mansoni cellular tumor antigen P53 0.0047 0.0121 0.0121
Echinococcus granulosus hyperpolarization activated cyclic 0.0037 0.0051 0.0035
Echinococcus multilocularis microtubule associated protein 2 0.1498 1 1
Brugia malayi Histone deacetylase family protein 0.0809 0.5307 0.6999
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0056 0.0183 0.0183
Echinococcus multilocularis voltage gated potassium channel 0.0054 0.0168 0.0153
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0326 0.2021 0.2619
Leishmania major histone deacetylase, putative 0.1142 0.7573 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.0105 0.0089
Brugia malayi SH2 domain containing protein 0.0362 0.2263 0.2969
Brugia malayi protein-tyrosine kinase 0.0041 0.0079 0.0077
Loa Loa (eye worm) MH2 domain-containing protein 0.0259 0.1564 0.2048
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0037 0.0051 0.0035
Brugia malayi histone deacetylase 3 (HD3) 0.1142 0.7573 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0174 0.0983 0.1273
Echinococcus granulosus histone deacetylase 7 0.0809 0.5307 0.53
Loa Loa (eye worm) histone deacetylase 0.0809 0.5307 0.7002
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1142 0.7573 1
Echinococcus granulosus nuclear receptor co repressor related ncor 0.029 0.1774 0.1761
Trichomonas vaginalis histone deacetylase, putative 0.1142 0.7573 1
Loa Loa (eye worm) hypothetical protein 0.0372 0.233 0.3062
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.0105 0.0089
Echinococcus multilocularis histone deacetylase 0.0809 0.5307 0.53
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0037 0.0051 0.0051
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0326 0.2021 0.2654
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0037 0.0051 0.0051
Brugia malayi Histone deacetylase family protein 0.0809 0.5307 0.6999
Trypanosoma cruzi histone deacetylase 1, putative 0.1142 0.7573 1
Echinococcus multilocularis histone deacetylase 1 0.1142 0.7573 0.757
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0175 0.0989 0.1247
Trypanosoma brucei histone deacetylase, putative 0.0809 0.5307 0.6934
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0209 0.1222 0.1384
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0417 0.264 0.2628
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.0071 0.0055
Echinococcus multilocularis histone deacetylase 6 0.0809 0.5307 0.53
Toxoplasma gondii histone deacetylase HDAC5 0.045 0.2861 0.3624
Brugia malayi histone deacetylase 1 (HD1) 0.1142 0.7573 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0056 0.0183 0.0222
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0037 0.0051 0.0035
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0103 0.0499 0.0427
Echinococcus granulosus tyrosine kinase 0.0041 0.0079 0.0063
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0056 0.0183 0.0168
Trypanosoma cruzi histone deacetylase, putative 0.0809 0.5307 0.6934
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0095 0.0447 0.0432
Loa Loa (eye worm) hypothetical protein 0.0153 0.0838 0.1088
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0187 0.1073 0.1059
Trypanosoma cruzi histone deacetylase, putative 0.0809 0.5307 0.6934
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.0105 0.0089
Toxoplasma gondii histone deacetylase HDAC1 0.0809 0.5307 0.6934
Trichomonas vaginalis histone deacetylase, putative 0.1142 0.7573 1
Trypanosoma cruzi histone deacetylase 1, putative 0.1142 0.7573 1
Echinococcus granulosus tumor protein p63 0.0323 0.1998 0.1986
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.0168 0.0168
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0174 0.0983 0.0968
Entamoeba histolytica histone deacetylase, putative 0.1142 0.7573 1
Schistosoma mansoni voltage-gated potassium channel 0.0204 0.119 0.119
Schistosoma mansoni tyrosine kinase 0.0045 0.0105 0.0105
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0037 0.0051 0.0047
Echinococcus multilocularis histone deacetylase 3 0.1142 0.7573 0.757
Plasmodium falciparum histone deacetylase, putative 0.0809 0.5307 0.6934
Leishmania major histone deacetylase, putative 0.0809 0.5307 0.6934
Loa Loa (eye worm) hypothetical protein 0.0054 0.0168 0.0202
Loa Loa (eye worm) histone deacetylase 11 0.0633 0.4108 0.5415
Giardia lamblia Histone deacetylase 0.1142 0.7573 1
Brugia malayi Cyclic-nucleotide gated cation channel 0.0037 0.0051 0.004
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0105 0.0089
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.0105 0.0089
Loa Loa (eye worm) hypothetical protein 0.0183 0.1046 0.1363
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0187 0.1073 0.1059
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0326 0.2021 0.2487
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0255 0.1538 0.1976
Loa Loa (eye worm) hypothetical protein 0.045 0.2861 0.3765
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0124 0.0143
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0054 0.0168 0.0153
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0326 0.2021 0.2649
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0103 0.0499 0.0639
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0105 0.0089
Trichomonas vaginalis histone deacetylase, putative 0.1142 0.7573 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0103 0.0499 0.0633
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0105 0.0089
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.009 0.0412 0.0309
Loa Loa (eye worm) transcription factor SMAD2 0.0259 0.1564 0.2048
Schistosoma mansoni histone deacetylase 0.1142 0.7573 0.7573
Trypanosoma brucei histone deacetylase 1 0.1142 0.7573 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0037 0.0051 0.0035
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0105 0.0089
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0103 0.0499 0.0639
Trypanosoma cruzi histone deacetylase, putative 0.045 0.2861 0.3624
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0124 0.0136
Echinococcus granulosus histone deacetylase 6 0.0809 0.5307 0.53
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0103 0.0499 0.0595
Schistosoma mansoni voltage-gated potassium channel 0.0037 0.0051 0.0051
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0326 0.2021 0.2619
Toxoplasma gondii histone deacetylase HDAC4 0.0633 0.4108 0.5311
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.0105 0.0089
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.0079 0.0063
Echinococcus granulosus hyperpolarization activated cyclic 0.0037 0.0051 0.0035
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0103 0.0499 0.0499
Echinococcus granulosus histone deacetylase 6 0.0809 0.5307 0.53
Plasmodium vivax histone deacetylase, putative 0.0809 0.5307 0.6934
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0037 0.0051 0.0047
Echinococcus granulosus histone deacetylase 3 0.1142 0.7573 0.757
Onchocerca volvulus Histone deacetylase 10 homolog 0.045 0.2861 1
Echinococcus multilocularis tumor protein p63 0.0323 0.1998 0.1986
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0187 0.1073 0.1393
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.0105 0.0089
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0175 0.0989 0.1247
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0091 0.0418 0.0525
Trypanosoma brucei histone deacetylase 3 0.0809 0.5307 0.6934
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.0105 0.0089
Trichomonas vaginalis histone deacetylase, putative 0.1142 0.7573 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.0105 0.0089
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0124 0.0136
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1142 0.7573 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0021 0.0007
Trypanosoma brucei histone deacetylase 2 0.045 0.2861 0.3624
Schistosoma mansoni histone deacetylase 0.1142 0.7573 0.7573
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.0105 0.0089
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.1142 0.7573 1
Trypanosoma cruzi histone deacetylase, putative 0.045 0.2861 0.3624
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0056 0.0183 0.0176
Brugia malayi MH2 domain containing protein 0.0259 0.1564 0.2043
Loa Loa (eye worm) hypothetical protein 0.0047 0.0121 0.0139
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0056 0.0183 0.0215
Brugia malayi Histone deacetylase 1 0.1142 0.7573 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.0105 0.0089
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0054 0.0168 0.0153
Loa Loa (eye worm) histone deacetylase 7A 0.0809 0.5307 0.7002
Schistosoma mansoni tyrosine kinase 0.0045 0.0105 0.0105
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.0071 0.0055
Echinococcus multilocularis hyperpolarization activated cyclic 0.0037 0.0051 0.0035
Echinococcus granulosus histone deacetylase 8 0.045 0.2861 0.285
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.0079 0.0063
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0037 0.0051 0.0051
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0103 0.0499 0.0595
Brugia malayi histone deacetylase 11 0.0633 0.4108 0.5412
Trichomonas vaginalis histone deacetylase, putative 0.1142 0.7573 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0056 0.0183 0.0176
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.029 0.1774 0.1761
Schistosoma mansoni histone deacetylase hda2 0.045 0.2861 0.2861
Echinococcus granulosus histone deacetylase 1 0.1142 0.7573 0.757
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0037 0.0051 0.0051
Schistosoma mansoni histone deacetylase 4 5 0.0809 0.5307 0.5307
Plasmodium falciparum histone deacetylase 2 0.0809 0.5307 0.6934
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.0105 0.0089
Echinococcus multilocularis histone deacetylase 8 0.045 0.2861 0.285
Echinococcus multilocularis histone deacetylase 6 0.0822 0.5392 0.5385
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0037 0.0051 0.0051
Schistosoma mansoni histone deacetylase hda2 0.0822 0.5392 0.5392
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0417 0.264 0.264
Schistosoma mansoni voltage-gated potassium channel 0.0204 0.119 0.119
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.028 0.1706 0.2236
Echinococcus multilocularis histone deacetylase 6 0.0809 0.5307 0.53
Loa Loa (eye worm) histone deacetylase 1 0.1142 0.7573 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0326 0.2021 0.2619
Schistosoma mansoni histone deacetylase 1 2 3 0.045 0.2861 0.2861
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0103 0.0499 0.0427
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0056 0.0183 0.0168
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0037 0.0051 0.0035
Echinococcus granulosus voltage gated potassium channel 0.0054 0.0168 0.0153
Entamoeba histolytica hypothetical protein 0.028 0.1706 0.2236
Echinococcus granulosus histone deacetylase 0.0809 0.5307 0.53
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0037 0.0051 0.0035
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0056 0.0183 0.0176
Schistosoma mansoni microtubule-associated protein tau 0.1498 1 1
Loa Loa (eye worm) SRC-1 0.0045 0.0105 0.0118
Echinococcus granulosus histone deacetylase 6 0.0822 0.5392 0.5385
Loa Loa (eye worm) hypothetical protein 0.0037 0.0051 0.0047
Echinococcus multilocularis expressed conserved protein 0.0086 0.0384 0.0369
Loa Loa (eye worm) phosphatidylinositol 3 0.0371 0.2324 0.3055
Loa Loa (eye worm) histone deacetylase 3 0.1142 0.7573 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0326 0.2021 0.2487
Plasmodium falciparum histone deacetylase 1 0.1142 0.7573 1
Schistosoma mansoni hypothetical protein 0.0033 0.0021 0.0021
Trypanosoma cruzi histone deacetylase, putative 0.0809 0.5307 0.6934
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0056 0.0183 0.0183
Plasmodium vivax histone deacetylase 1, putative 0.1142 0.7573 1
Brugia malayi SRC-1 0.0045 0.0105 0.0111
Trichomonas vaginalis histone deacetylase, putative 0.1142 0.7573 1
Toxoplasma gondii histone deacetylase HDAC2 0.1142 0.7573 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0255 0.1538 0.1976
Echinococcus multilocularis histone deacetylase 7 0.0809 0.5307 0.53
Loa Loa (eye worm) hypothetical protein 0.0048 0.0124 0.0143
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.0079 0.0063
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0314 0.1934 0.2538
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.0105 0.0089
Schistosoma mansoni histone deacetylase 4 5 0.0809 0.5307 0.5307
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0056 0.0183 0.0168
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0174 0.0983 0.0968
Echinococcus granulosus expressed conserved protein 0.0086 0.0384 0.0369
Loa Loa (eye worm) hypothetical protein 0.0359 0.2245 0.295
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0103 0.0499 0.0595
Echinococcus multilocularis Zinc finger, PHD finger 0.0056 0.0183 0.0168
Plasmodium vivax histone deacetylase, putative 0.0633 0.4108 0.5311
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0417 0.264 0.2628
Loa Loa (eye worm) hypothetical protein 0.0362 0.2263 0.2974
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.0105 0.0089
Loa Loa (eye worm) TK protein kinase 0.0041 0.0079 0.0083
Leishmania major histone deacetylase, putative 0.1142 0.7573 1
Toxoplasma gondii histone deacetylase HDAC3 0.1142 0.7573 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.0079 0.0063
Plasmodium vivax histone deacetylase 2, putative 0.0809 0.5307 0.6934
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0037 0.0051 0.0035
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0056 0.0183 0.0222
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.0079 0.0063
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0056 0.0183 0.0222
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0037 0.0051 0.0035
Loa Loa (eye worm) hypothetical protein 0.1142 0.7573 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0037 0.0051 0.0035

Activities

No activities found for this compound.

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

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.