Detailed information for compound 944648

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.526 | Formula: C29H26N2O7
  • H donors: 1 H acceptors: 3 LogP: 3.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CC1=C(N)OC2=C(C1c1cc(C)c3c(c1)cc(c(=O)o3)c1cc(OC)c(c(c1)OC)OC)C(=O)CCC2
  • InChi: 1S/C29H26N2O7/c1-14-8-16(24-19(13-30)28(31)37-21-7-5-6-20(32)25(21)24)9-17-10-18(29(33)38-26(14)17)15-11-22(34-2)27(36-4)23(12-15)35-3/h8-12,24H,5-7,31H2,1-4H3
  • InChiKey: DSRRIIZRHNXSQA-UHFFFAOYSA-N  

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) Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.1035
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Onchocerca volvulus Arrow homolog 0.0027 0.0344 0.0344
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.1035
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0043 0.1035 0.1035
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1138 0.1138
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Echinococcus multilocularis geminin 0.0165 0.6255 0.6136
Onchocerca volvulus 0.0026 0.0309 0.0309
Brugia malayi beta-lactamase family protein 0.0035 0.0712 0.0712
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1138 0.0856
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Loa Loa (eye worm) hypothetical protein 0.0043 0.1035 0.1035
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0712 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0774 0.0774
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0774 0.1511
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0043 0.1035 0.075
Loa Loa (eye worm) serotonin transporter b 0.0252 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0043 0.1035 0.075
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0774 0.0076
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0043 0.1035 0.1035
Echinococcus granulosus cathepsin l cysteine peptidase 0.0026 0.0309 0.0309
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0026 0.0309 0.243
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0043 0.1035 0.1035
Trypanosoma brucei cysteine peptidase C (CPC) 0.0048 0.1271 1
Onchocerca volvulus 0.0035 0.0712 0.0712
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0026 0.0309 0.0309
Schistosoma mansoni sodium/chloride dependent transporter 0.0252 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0712 0.0712
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0043 0.1035 0.1035
Toxoplasma gondii calcium binding egf domain-containing protein 0.0027 0.0344 0.037
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0043 0.1035 0.1035
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0712 0.0712
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0138 0.512 0.512
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0048 0.1271 0.2482
Loa Loa (eye worm) hypothetical protein 0.0026 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0035 0.0712 0.0712
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0309 0.0309
Onchocerca volvulus Cathepsin F homolog 0.0026 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0309 0.0309
Brugia malayi Fibulin-1 precursor 0.0027 0.0344 0.0344
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0774 0.048
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0027 0.0344 0.0344
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0043 0.1035 0.1035
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0027 0.0344 0.0344
Echinococcus granulosus serotonin transporter 0.0252 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0774 0.609
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0712 0.5605
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0027 0.0344 0.0344
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Brugia malayi Cathepsin L-like precursor 0.0026 0.0309 0.0309
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0138 0.512 0.512
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0027 0.0344 0.0344
Echinococcus granulosus geminin 0.0165 0.6255 0.6255
Loa Loa (eye worm) beta-lactamase 0.0035 0.0712 0.0712
Loa Loa (eye worm) hypothetical protein 0.0043 0.1035 0.1035
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1138 0.1138
Brugia malayi Calcium binding EGF domain containing protein 0.0027 0.0344 0.0344
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.0774 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.1035
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.7553
Loa Loa (eye worm) hypothetical protein 0.0252 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0712 0.1391
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0138 0.512 1
Schistosoma mansoni ap endonuclease 0.0037 0.0774 0.0774
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0309 0.399
Echinococcus granulosus sodium and chloride dependent glycine 0.0043 0.1035 0.1035
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0774 0.4835
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.1035
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.1035
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0043 0.1035 0.1035
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0043 0.1035 0.1035
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0043 0.1035 0.075
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0309 0.0603
Onchocerca volvulus 0.0252 1 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0712 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0344 0.0344
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0048 0.1271 0.1271
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0048 0.1271 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1035 1
Brugia malayi Cathepsin L-like precursor 0.0026 0.0309 0.0309
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0138 0.512 0.512
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Onchocerca volvulus 0.0026 0.0309 0.0309
Echinococcus granulosus Tolloid protein 1 0.0027 0.0344 0.0344
Trypanosoma cruzi cruzipain precursor, putative 0.0026 0.0309 0.0603
Plasmodium vivax amine transporter, putative 0.0043 0.1035 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0252 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0712 0.4195
Echinococcus multilocularis Tolloid protein 1 0.0027 0.0344 0.0037
Toxoplasma gondii calcium binding egf domain-containing protein 0.0027 0.0344 0.037
Loa Loa (eye worm) fibroinase 0.0026 0.0309 0.0309
Loa Loa (eye worm) ctsf protein 0.0026 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0043 0.1035 0.1035
Plasmodium falciparum transporter, putative 0.0043 0.1035 1
Toxoplasma gondii exonuclease III APE 0.0037 0.0774 0.4835
Brugia malayi beta-lactamase 0.0035 0.0712 0.0712
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0043 0.1035 0.1035
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Brugia malayi Cathepsin L-like precursor 0.0026 0.0309 0.0309
Toxoplasma gondii ABC1 family protein 0.0035 0.0712 0.4195
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0774 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.8848 1
Onchocerca volvulus 0.0035 0.0712 0.0712
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0309 0.0309
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0043 0.1035 0.075
Schistosoma mansoni ap endonuclease 0.0037 0.0774 0.0774
Onchocerca volvulus 0.0026 0.0309 0.0309
Echinococcus granulosus cathepsin b 0.0138 0.512 0.512
Loa Loa (eye worm) hypothetical protein 0.0035 0.0712 0.0712
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0712 0.5605
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.7553
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0712 0.0712
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Loa Loa (eye worm) hypothetical protein 0.0027 0.0344 0.0344
Loa Loa (eye worm) hypothetical protein 0.0043 0.1035 0.1035
Onchocerca volvulus 0.0026 0.0309 0.0309
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0309 0.0309
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0712 0.1391
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0043 0.1035 0.7553
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1138 0.1138
Giardia lamblia Cathepsin B precursor 0.0048 0.1271 1
Entamoeba histolytica cysteine protease, putative 0.0026 0.0309 0.399
Loa Loa (eye worm) hypothetical protein 0.0027 0.0344 0.0344
Schistosoma mansoni egf-like domain protein 0.0027 0.0344 0.0344
Echinococcus multilocularis cathepsin b 0.0138 0.512 0.4964
Loa Loa (eye worm) hypothetical protein 0.0027 0.0344 0.0344
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Plasmodium falciparum amino acid transporter, putative 0.0043 0.1035 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0043 0.1035 0.1035
Onchocerca volvulus 0.0043 0.1035 0.1035
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0774 0.64
Loa Loa (eye worm) hypothetical protein 0.0138 0.512 0.512
Echinococcus multilocularis serotonin transporter 0.0252 1 1
Brugia malayi Cathepsin L-like precursor 0.0026 0.0309 0.0309
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Loa Loa (eye worm) hypothetical protein 0.0043 0.1035 0.1035
Loa Loa (eye worm) solute carrier family 6 member 4 0.0252 1 1
Brugia malayi beta-lactamase family protein 0.0035 0.0712 0.0712
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Toxoplasma gondii hypothetical protein 0.0043 0.1035 0.7553
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0309 0.0603
Loa Loa (eye worm) hypothetical protein 0.0035 0.0712 0.0712
Brugia malayi Cathepsin L-like precursor 0.0026 0.0309 0.0309
Onchocerca volvulus 0.0026 0.0309 0.0309
Schistosoma mansoni hypothetical protein 0.0165 0.6255 0.6255
Echinococcus granulosus cathepsin b 0.0138 0.512 0.512
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0774 0.0774
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0712 0.5553
Echinococcus multilocularis fibrillin 1 0.0027 0.0344 0.0037
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1138 0.1138
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0043 0.1035 0.1035
Echinococcus multilocularis cathepsin b 0.0138 0.512 0.4964
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0712 0.5605
Loa Loa (eye worm) hypothetical protein 0.0035 0.0712 0.0712
Giardia lamblia Cathepsin B precursor 0.0048 0.1271 1
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0309 0.0603
Trichomonas vaginalis esterase, putative 0.0035 0.0712 0.5605
Onchocerca volvulus 0.0035 0.0712 0.0712
Loa Loa (eye worm) norepinephrine transporter 0.0252 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0252 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0712 0.0712
Schistosoma mansoni sodium/chloride dependent transporter 0.0043 0.1035 0.1035
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Echinococcus multilocularis laminin 0.0027 0.0344 0.0037
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Loa Loa (eye worm) hypothetical protein 0.0027 0.0344 0.0344
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0027 0.0344 0.0344
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.0309 0.0309
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0712 0.5605
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0043 0.1035 0.1035
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Brugia malayi cathepsin B-like cysteine proteinase 0.0138 0.512 0.512
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0026 0.0309 0.243
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Onchocerca volvulus 0.0026 0.0309 0.0309
Loa Loa (eye worm) cysteine protease 0.0026 0.0309 0.0309
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0712 0.0416
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0712 0.5605
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0309 0.243
Onchocerca volvulus 0.0026 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0043 0.1035 0.1035
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1138 0.1138
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0774 0.0774
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0043 0.1035 0.5
Loa Loa (eye worm) cathepsin B 0.0048 0.1271 0.1271
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0774 0.609
Echinococcus granulosus sodium and chloride dependent glycine 0.0043 0.1035 0.1035
Onchocerca volvulus 0.0043 0.1035 0.1035
Giardia lamblia Cathepsin B precursor 0.0048 0.1271 1
Brugia malayi hypothetical protein 0.0043 0.1035 0.1035
Schistosoma mansoni hypothetical protein 0.0165 0.6255 0.6255
Loa Loa (eye worm) hypothetical protein 0.0035 0.0712 0.0712
Loa Loa (eye worm) hypothetical protein 0.0035 0.0712 0.0712
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0026 0.0309 0.0309
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0048 0.1271 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0774 0.64
Schistosoma mansoni sodium-dependent amino acid transporter 0.0043 0.1035 0.1035
Leishmania major hypothetical protein, conserved 0.0035 0.0712 0.4195
Loa Loa (eye worm) hypothetical protein 0.0043 0.1035 0.1035
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0138 0.512 0.512
Brugia malayi Cathepsin L-like precursor 0.0026 0.0309 0.0309
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0309 0.399
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0309 0.0603
Toxoplasma gondii cathepsin B 0.0048 0.1271 1
Toxoplasma gondii hypothetical protein 0.0043 0.1035 0.7553
Echinococcus granulosus cathepsin l1 0.0026 0.0309 0.0309
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1138 0.1138
Schistosoma mansoni sodium/chloride dependent transporter 0.0043 0.1035 0.1035
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1138 0.1138
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Echinococcus granulosus laminin 0.0027 0.0344 0.0344
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1138 0.0856
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0774 0.4835
Echinococcus multilocularis sodium and chloride dependent glycine 0.0043 0.1035 0.075
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0774 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0043 0.1035 0.1035
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0309 0.243
Echinococcus granulosus cathepsin L cysteine proteinase 0.0026 0.0309 0.0309
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0712 0.0712
Onchocerca volvulus 0.0043 0.1035 0.1035
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0774 0.1511

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 5.22 % Antidepressant-like activity in Swiss albino mouse assessed as decrease in immobility time at 0.5 mg/kg, ip measured for 5 mins by forced swimming test relative to control ChEMBL. 25488839

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.