Detailed information for compound 503018

Basic information

Technical information
  • TDR Targets ID: 503018
  • Name: bidebiline E
  • MW: 584.617 | Formula: C36H28N2O6
  • H donors: 2 H acceptors: 0 LogP: 7.04 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(c1c3NCCc4c3c(c3c1cc(OC)cc3)c1c(c4)OCO1)c1c3c2c2OCOc2cc3CCN1
  • InChi: 1S/C36H28N2O6/c1-39-19-3-5-21-23(13-19)29(33-27-17(7-9-37-33)11-25-35(31(21)27)43-15-41-25)30-24-14-20(40-2)4-6-22(24)32-28-18(8-10-38-34(28)30)12-26-36(32)44-16-42-26/h3-6,11-14,37-38H,7-10,15-16H2,1-2H3
  • InChiKey: ORORFDPGSXPOAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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) TAR-binding protein 0.014 0.2534 0.4596
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Echinococcus granulosus calpain 0.0048 0.0434 0.0498
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.1015 0.2419
Plasmodium falciparum pyruvate kinase 0.0036 0.0174 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.0304 0.0565
Loa Loa (eye worm) hypothetical protein 0.0126 0.2226 0.4012
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.0304 0.0373
Schistosoma mansoni calpain (C02 family) 0.0048 0.0434 0.0747
Onchocerca volvulus 0.0073 0.1015 0.8708
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0304 0.0375
Echinococcus multilocularis calpain 7 (C02 family) 0.0048 0.0434 0.0805
Schistosoma mansoni tar DNA-binding protein 0.014 0.2534 0.6784
Onchocerca volvulus 0.0078 0.114 1
Trypanosoma brucei antigen, putative 0.0048 0.0434 0.3594
Loa Loa (eye worm) hypothetical protein 0.0264 0.5387 1
Trypanosoma brucei calpain-like protein, putative 0.0048 0.0434 0.3594
Echinococcus granulosus calpain A 0.0048 0.0434 0.0498
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0132 0.2356 0.4374
Loa Loa (eye worm) hypothetical protein 0.0056 0.0621 0.0973
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.1015 0.172
Loa Loa (eye worm) calpain family protein 1 0.0093 0.1467 0.2574
Plasmodium vivax calpain, putative 0.0048 0.0434 0.3086
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.0174 0.0126
Trypanosoma brucei calpain-like protein, putative 0.0048 0.0434 0.3594
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.1015 1
Brugia malayi beta-lactamase family protein 0.0073 0.1015 0.172
Trichomonas vaginalis esterase, putative 0.0073 0.1015 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.0304 0.0565
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.0304 0.025
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.0304 0.0373
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.1015 1
Mycobacterium tuberculosis Probable hydrolase 0.0073 0.1015 0.0856
Loa Loa (eye worm) hypothetical protein 0.0112 0.1899 0.3394
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.014 0.2534 0.4596
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0174 0.0126
Loa Loa (eye worm) calpain 0.0048 0.0434 0.0618
Echinococcus multilocularis calpain family protein 1, d 0.0093 0.1467 0.2722
Echinococcus granulosus geminin 0.0189 0.3653 0.6673
Schistosoma mansoni tar DNA-binding protein 0.014 0.2534 0.6784
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Brugia malayi calpain family protein 1 0.0126 0.2226 0.4012
Trypanosoma brucei calpain-like protein, putative 0.0048 0.0434 0.3594
Schistosoma mansoni calpain C (C02 family) 0.0048 0.0434 0.0747
Giardia lamblia Pyruvate kinase 0.0036 0.0174 0.5
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Trypanosoma brucei calpain-like protein, putative 0.0048 0.0434 0.3594
Loa Loa (eye worm) beta-lactamase 0.0073 0.1015 0.172
Brugia malayi beta-lactamase 0.0073 0.1015 0.172
Leishmania major hypothetical protein, conserved 0.0073 0.1015 1
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.1015 1
Schistosoma mansoni tar DNA-binding protein 0.014 0.2534 0.6784
Mycobacterium tuberculosis Probable lipase LipD 0.0073 0.1015 0.0856
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0174 0.0126
Mycobacterium leprae Probable lipase LipE 0.0073 0.1015 1
Echinococcus granulosus survival motor neuron protein 1 0.0264 0.5387 1
Schistosoma mansoni calpain-7 (C02 family) 0.0048 0.0434 0.0747
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0073 0.1015 0.0856
Loa Loa (eye worm) hypothetical protein 0.0073 0.1015 0.172
Schistosoma mansoni survival motor neuron protein 0.0054 0.058 0.1167
Echinococcus multilocularis calpain 5 0.0048 0.0434 0.0805
Mycobacterium leprae conserved hypothetical protein 0.0073 0.1015 1
Schistosoma mansoni calpain-7 (C02 family) 0.0048 0.0434 0.0747
Entamoeba histolytica protein kinase, putative 0.0033 0.0107 0.5
Schistosoma mansoni tar DNA-binding protein 0.014 0.2534 0.6784
Loa Loa (eye worm) calpain family protein 1 0.0126 0.2226 0.4012
Echinococcus granulosus calpain A 0.0132 0.2356 0.4186
Echinococcus multilocularis pyruvate kinase 0.0036 0.0174 0.0323
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0132 0.2356 0.6273
Loa Loa (eye worm) hypothetical protein 0.0038 0.0218 0.021
Mycobacterium tuberculosis Conserved protein 0.0073 0.1015 0.0856
Echinococcus multilocularis geminin 0.0189 0.3653 0.678
Plasmodium vivax hypothetical protein, conserved 0.0073 0.1015 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1015 0.172
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.1015 1
Leishmania major pyruvate kinase 0.0036 0.0174 0.0734
Brugia malayi RNA recognition motif domain containing protein 0.014 0.2534 0.4596
Schistosoma mansoni hypothetical protein 0.0054 0.058 0.1167
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0048 0.0434 0.3594
Brugia malayi calpain family protein 1 0.0126 0.2226 0.4012
Entamoeba histolytica calpain large subunit domain III containing protein 0.0033 0.0107 0.5
Chlamydia trachomatis pyruvate kinase 0.0036 0.0174 0.5
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.0174 0.0126
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0304 0.0375
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0048 0.0434 0.3594
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0073 0.1015 0.0856
Echinococcus multilocularis calpain 0.0048 0.0434 0.0805
Echinococcus multilocularis hypothetical protein 0.0048 0.0434 0.0805
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.1015 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0621 0.0973
Echinococcus granulosus calpain 5 0.0048 0.0434 0.0498
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Loa Loa (eye worm) hypothetical protein 0.0093 0.1467 0.2574
Brugia malayi calpain 7 0.0048 0.0434 0.0618
Schistosoma mansoni hypothetical protein 0.0038 0.0218 0.0128
Mycobacterium ulcerans hypothetical protein 0.0073 0.1015 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0073 0.1015 0.0856
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.1015 0.172
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.1015 1
Leishmania major pyruvate kinase 0.0036 0.0174 0.0734
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0048 0.0434 0.3594
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.1015 0.2419
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0048 0.0434 0.3594
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.1015 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.1015 0.1614
Toxoplasma gondii ABC1 family protein 0.0073 0.1015 1
Mycobacterium tuberculosis Probable lipase LipE 0.0073 0.1015 0.0856
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0048 0.0434 0.3594
Loa Loa (eye worm) hypothetical protein 0.0073 0.1015 0.172
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.1015 0.1885
Brugia malayi hypothetical protein 0.0264 0.5387 1
Mycobacterium tuberculosis Conserved protein 0.0073 0.1015 0.0856
Brugia malayi TAR-binding protein 0.014 0.2534 0.4596
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0621 0.0973
Mycobacterium ulcerans beta-lactamase 0.0073 0.1015 1
Schistosoma mansoni hypothetical protein 0.0189 0.3653 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.058 0.0895
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0126 0.2226 0.5898
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0174 0.0734
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0174 0.0126
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0048 0.0434 0.3594
Loa Loa (eye worm) hypothetical protein 0.0036 0.0174 0.0126
Echinococcus multilocularis calpain A 0.0132 0.2356 0.4374
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0132 0.2356 0.6273
Mycobacterium tuberculosis Probable esterase LipL 0.0073 0.1015 0.0856
Echinococcus granulosus calpain 7 C02 family 0.0048 0.0434 0.0498
Loa Loa (eye worm) hypothetical protein 0.0073 0.1015 0.172
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0174 0.0734
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.0304 0.025
Loa Loa (eye worm) RNA binding protein 0.014 0.2534 0.4596
Echinococcus multilocularis pyruvate kinase 0.0036 0.0174 0.0323
Brugia malayi beta-lactamase family protein 0.0073 0.1015 0.172
Schistosoma mansoni Mername-AA248 (C02 family) 0.0048 0.0434 0.0747
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0132 0.2356 0.4186
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0048 0.0434 0.3594
Brugia malayi RNA binding protein 0.014 0.2534 0.4596
Mycobacterium tuberculosis Conserved protein 0.0073 0.1015 0.0856
Loa Loa (eye worm) hypothetical protein 0.0073 0.1015 0.172
Loa Loa (eye worm) hypothetical protein 0.0078 0.114 0.1956
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.1015 1
Schistosoma mansoni hypothetical protein 0.0189 0.3653 1
Echinococcus granulosus tar DNA binding protein 0.014 0.2534 0.4527
Loa Loa (eye worm) hypothetical protein 0.0073 0.1015 0.172
Trypanosoma brucei pyruvate kinase 1, putative 0.0036 0.0174 0.0734
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0621 0.0973
Onchocerca volvulus 0.0073 0.1015 0.8708
Echinococcus multilocularis survival motor neuron protein 1 0.0264 0.5387 1
Mycobacterium ulcerans lipase LipD 0.0073 0.1015 1
Echinococcus multilocularis tar DNA binding protein 0.014 0.2534 0.4704
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0048 0.0434 0.3594
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.0304 0.0375
Trypanosoma brucei pyruvate kinase 1 0.0036 0.0174 0.0734
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.1015 1
Onchocerca volvulus 0.0073 0.1015 0.8708
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0218 0.021
Onchocerca volvulus 0.0054 0.058 0.4201
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.1015 1
Schistosoma mansoni tar DNA-binding protein 0.014 0.2534 0.6784

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Cytotoxicity against human KB cells ChEMBL. 17845001
Activity (functional) 0 Cytotoxicity against human BC1 cells ChEMBL. 17845001
Activity (functional) 0 Cytotoxicity against human NCI-H187 cells ChEMBL. 17845001
IC50 (functional) = 4.2 ug ml-1 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 assessed as uptake of [3H]-hypoxanthine by microculture radioisotope technique ChEMBL. 17845001
IC50 (functional) = 4.2 ug ml-1 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 assessed as uptake of [3H]-hypoxanthine by microculture radioisotope technique ChEMBL. 17845001
MIC (functional) = 6.25 ug ml-1 Antituberculosis activity against Mycobacterium tuberculosis H37Ra by microplate alamar blue assay ChEMBL. 17845001
MIC (functional) = 6.25 ug ml-1 Antituberculosis activity against Mycobacterium tuberculosis H37Ra by microplate alamar blue assay ChEMBL. 17845001

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17845001

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

1 literature reference was collected for this gene.

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