Detailed information for compound 77757

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.903 | Formula: C32H16N8Zn++
  • H donors: 0 H acceptors: 4 LogP: 7.32 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 2
  • SMILES: c1ccc2c(c1)c1N=C3c4ccccc4C4=[N+]3[Zn]35n1c2N=C1[N+]5=C(c2c1cccc2)N=c1n3c(=N4)c2c1cccc2
  • InChi: 1S/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+4
  • InChiKey: BOYDEEXOBYYICS-UHFFFAOYSA-N  


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
Trypanosoma brucei pyruvate kinase 1 0.0036 0.0336 0.0116
Trypanosoma brucei 6-phosphogluconolactonase 0.0115 0.3016 0.3082
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0298 0.9263 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0298 0.9263 1
Treponema pallidum 6-phosphogluconate dehydrogenase 0.0124 0.3337 0.2817
Schistosoma mansoni pyruvate kinase 0.0036 0.0336 0.0116
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Schistosoma mansoni pyruvate kinase 0.0036 0.0336 0.0116
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0048 0.0724 0.0504
Echinococcus multilocularis pyruvate kinase 0.0036 0.0336 0.0285
Leishmania major 6-phosphogluconolactonase 0.0115 0.3016 0.3082
Giardia lamblia Glucose-6-phosphate isomerase 0.0048 0.0724 0.0504
Echinococcus multilocularis glucose 6 phosphate isomerase 0.0048 0.0724 0.0707
Mycobacterium tuberculosis Probable glucose-6-phosphate isomerase Pgi (GPI) (phosphoglucose isomerase) (phosphohexose isomerase) (phi) 0.0048 0.0724 0.0948
Leishmania major 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3337 0.3439
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0115 0.3016 0.3082
Trichomonas vaginalis 3-hydroxyisobutyrate dehydrogenase, putative 0.0124 0.3337 0.3179
Leishmania major pyruvate kinase 0.0036 0.0336 0.0116
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0298 0.9263 1
Toxoplasma gondii glucose-6-phosphate isomerase GPI 0.0048 0.0724 0.0545
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0336 0.0107
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase, decarboxylating Gnd2 0.0124 0.3337 0.7348
Echinococcus multilocularis pyruvate kinase 0.0036 0.0336 0.0285
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0298 0.9263 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0298 0.9263 1
Giardia lamblia Pyruvate kinase 0.0036 0.0336 0.0107
Echinococcus multilocularis 6 phosphogluconate dehydrogenase 0.0124 0.3337 0.3551
Plasmodium falciparum pyruvate kinase 0.0036 0.0336 0.0116
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0336 0.5
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0124 0.3337 0.3439
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0156 0.442 1
Schistosoma mansoni glucose-6-phosphate isomerase 0.0048 0.0724 0.0545
Toxoplasma gondii 6-phosphogluconate dehydrogenase 0.0124 0.3337 0.3439
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.0082 0.1875 0.3768
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0298 0.9263 1
Schistosoma mansoni 6-phosphogluconate dehydrogenase 0.0124 0.3337 0.3439
Loa Loa (eye worm) hypothetical protein 0.009 0.2159 0.2331
Brugia malayi 6-phosphogluconolactonase family protein 0.0115 0.3016 0.3001
Brugia malayi fructose-bisphosphate aldolase 2 0.0298 0.9263 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0298 0.9263 1
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0298 0.9263 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0336 0.0116
Echinococcus granulosus 6 phosphogluconate dehydrogenase 0.0124 0.3337 0.3362
Trypanosoma brucei glucose-6-phosphate isomerase, glycosomal 0.0048 0.0724 0.0545
Plasmodium falciparum 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3337 0.3439
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0724 0.0781
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0298 0.9263 1
Plasmodium vivax 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3337 0.3439
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0336 0.0107
Giardia lamblia Fructose-bisphosphate aldolase 0.032 1 1
Loa Loa (eye worm) pgd protein 0.0124 0.3337 0.3603
Treponema pallidum fructose-bisphosphate aldolase 0.032 1 1
Mycobacterium leprae Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI) 0.0048 0.0724 0.0948
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.005 0.0808 0.0638
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0048 0.0724 0.0545
Trypanosoma brucei 6-phosphogluconate dehydrogenase, decarboxylating 0.0124 0.3337 0.3439
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0336 0.0116
Plasmodium vivax pyruvate kinase, putative 0.0036 0.0336 0.0116
Toxoplasma gondii pyruvate kinase PyK1 0.0036 0.0336 0.0116
Mycobacterium tuberculosis Probable 6-phosphogluconate dehydrogenase Gnd1 0.0124 0.3337 0.7348
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0336 0.0363
Loa Loa (eye worm) hypothetical protein 0.0123 0.3304 0.3567
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0087 0.2049 0.2012
Schistosoma mansoni transcription initiation factor iia (tfiia) gamma chain 0.005 0.0808 0.0638
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0298 0.9263 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0298 0.9263 1
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0124 0.3337 0.3179
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0336 0.0363
Chlamydia trachomatis glucose-6-phosphate isomerase 0.0048 0.0724 0.1291
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0298 0.9263 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Brugia malayi fructose-bisphosphate aldolase 1 0.0298 0.9263 1
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0124 0.3337 0.7348
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.3715 0.401
Trypanosoma brucei pyruvate kinase 1, putative 0.0036 0.0336 0.0116
Entamoeba histolytica glucose-6-phosphate isomerase, putative 0.0048 0.0724 0.0504
Giardia lamblia 6-phosphogluconate dehydrogenase, decarboxylating 0.0124 0.3337 0.3179
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0048 0.0724 0.0545
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0298 0.9263 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 1 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0298 0.9263 1
Leishmania major glucose-6-phosphate isomerase 0.0048 0.0724 0.0545
Leishmania major fructose-1,6-bisphosphate aldolase 0.0298 0.9263 1
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating 0.0074 0.1621 0.1538
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0156 0.442 1
Plasmodium falciparum glucose-6-phosphate isomerase 0.0048 0.0724 0.0545
Brugia malayi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3337 0.3362
Mycobacterium ulcerans 6-phosphogluconate dehydrogenase 0.0124 0.3337 0.7348
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.0115 0.3016 0.6561
Brugia malayi glucose phosphate isomerase a 0.0048 0.0724 0.0434
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0115 0.3016 0.3082
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0298 0.9263 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0336 0.5
Echinococcus granulosus glucose 6 phosphate isomerase 0.0048 0.0724 0.0434
Chlamydia trachomatis 6-phosphogluconate dehydrogenase 0.0124 0.3337 1
Mycobacterium ulcerans glucose-6-phosphate isomerase 0.0048 0.0724 0.0948
Schistosoma mansoni 6-phosphogluconolactonase 0.0115 0.3016 0.3082
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0298 0.9263 1
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0336 0.0363
Plasmodium falciparum fructose-bisphosphate aldolase 0.0298 0.9263 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0156 0.442 1
Echinococcus granulosus 6 phosphogluconolactonase 0.0115 0.3016 0.3001
Trichomonas vaginalis 6-phosphogluconate dehydrogenase, putative 0.0124 0.3337 0.3179
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0298 0.9263 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0336 0.0363
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0115 0.3016 0.3256
Mycobacterium ulcerans 6-phosphogluconolactonase 0.0115 0.3016 0.6561
Leishmania major pyruvate kinase 0.0036 0.0336 0.0116
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 1 1
Trypanosoma cruzi 6-phosphogluconate dehydrogenase, decarboxylating, putative 0.0124 0.3337 0.3439
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0298 0.9263 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0336 0.5
Plasmodium vivax glucose-6-phosphate isomerase, putative 0.0048 0.0724 0.0545
Chlamydia trachomatis 6-phosphogluconolactonase 0.0115 0.3016 0.8928
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0298 0.9263 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0115 0.3016 0.3082
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0048 0.0724 0.0504
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0115 0.3016 0.2471
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0298 0.9263 1
Echinococcus multilocularis 6 phosphogluconolactonase 0.0115 0.3016 0.3201
Loa Loa (eye worm) phosphoglucose isomerase 0.0048 0.0724 0.0781
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0132 0.3605 0.3842
Mycobacterium leprae PROBABLE 6-PHOSPHOGLUCONATE DEHYDROGENASE GND1 0.0124 0.3337 0.7348
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0298 0.9263 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NA 0 % EMT-6 tumor edema response induced in BALB/c mice after ZnPc and Photofrin-mediated photodynamic therapy (PDT) at a concentration of 2 umol/kg ChEMBL. 9599230
LC90 (functional) NA 0 uM Drug dose required to kill 90% of cells(EMT-6 mammary tumor cell line) after 1 hr incubation with a fixed fluence of 2.4 J cm-2. ChEMBL. 9599230
LC90 (functional) NA 0 uM Drug dose required to kill 90% of cells(EMT-6 mammary tumor cell line) after 24 hr incubation with a fixed fluence of 2.4 J cm-2. ChEMBL. 9599230
LD90 (functional) NA 0 J cm**-2 Light dose required to kill 90% of cells(EMT-6 mammary tumor cell line) after 24 hr incubation with 1 uM concentration ChEMBL. 9599230
LD90 (functional) = 0.14 J cm**-2 Light dose required to kill 90% of cells(EMT-6 mammary tumor cell line) after 1 hr incubation with 1 uM concentration ChEMBL. 9599230
Tumor response (functional) NA 0 % % EMT-6 tumor necrosis response induced in BALB/c mice after ZnPc and Photofrin-mediated photodynamic therapy (PDT) at a concentration of 2 umol/kg ChEMBL. 9599230
Tumor response (functional) = 100 % % EMT-6 tumor regression response induced in BALB/c mice after ZnPc and Photofrin-mediated photodynamic therapy (PDT) at a concentration of 2 umol/kg ChEMBL. 9599230

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

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.