Detailed information for compound 1280092

Basic information

Technical information
  • TDR Targets ID: 1280092
  • Name: (8S,8aR,11aS)-8-(4-Chloro-benzoyl)-10-(4-chlo ro-phenyl)-8,8a,11a,11b-tetrahydro-pyrrolo[3' ,4':3,4]pyrrolo[2,1-a]phthalazine-9,11-dione
  • MW: 490.337 | Formula: C26H17Cl2N3O3
  • H donors: 0 H acceptors: 3 LogP: 4.54 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)[C@H]1N2N=Cc3c(C2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)Cl)cccc3
  • InChi: 1S/C26H17Cl2N3O3/c27-16-7-5-14(6-8-16)24(32)23-21-20(22-19-4-2-1-3-15(19)13-29-31(22)23)25(33)30(26(21)34)18-11-9-17(28)10-12-18/h1-13,20-23H/t20-,21+,22?,23-/m0/s1
  • InChiKey: YMOJVYZQVRNCPX-KORDQABASA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000592005
  • SMR000218629
  • STOCK3S-42985

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji domain containing protein 0.006 0.0059 0.0059
Schistosoma mansoni hypothetical protein 0.037 0.3632 0.3632
Brugia malayi hypothetical protein 0.0267 0.2444 0.2444
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0082 0.0314 0.0314
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0407 0.4048 1
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0267 0.2444 0.2444
Loa Loa (eye worm) hypothetical protein 0.0082 0.0314 0.0314
Echinococcus granulosus prolyl endopeptidase 0.0082 0.0314 0.0314
Echinococcus granulosus lysine specific demethylase 5A 0.006 0.0059 0.0059
Mycobacterium ulcerans 6-phosphofructokinase 0.0131 0.0876 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.0082 0.0314 0.0314
Loa Loa (eye worm) hypothetical protein 0.0286 0.2658 0.2658
Brugia malayi prolyl oligopeptidase family protein 0.0407 0.4048 0.4048
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0131 0.0876 1
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0876 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.006 0.0059 0.0059
Brugia malayi Muscleblind-like protein 0.0286 0.2658 0.2658
Loa Loa (eye worm) prolyl oligopeptidase 0.0923 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0407 0.4048 0.4048
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0923 1 1
Loa Loa (eye worm) phosphofructokinase 0.0131 0.0876 0.0876
Echinococcus granulosus acylamino acid releasing enzyme 0.0082 0.0314 0.0314
Loa Loa (eye worm) hypothetical protein 0.0139 0.0968 0.0968
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0082 0.0314 0.0314
Echinococcus multilocularis muscleblind protein 0.0286 0.2658 0.2658
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0923 1 1
Echinococcus multilocularis 6 phosphofructokinase 0.0131 0.0876 0.0876
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0385 0.3804 0.3804
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0876 0.0876
Leishmania major ATP-dependent phosphofructokinase 0.0131 0.0876 0.1506
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0131 0.0876 0.265
Brugia malayi phosphofructokinase 0.0131 0.0876 0.0876
Echinococcus multilocularis lysine specific demethylase 5A 0.006 0.0059 0.0059
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0082 0.0314 0.0314
Echinococcus granulosus Dipeptidyl peptidase 9 0.0407 0.4048 0.4048
Brugia malayi prolyl oligopeptidase family protein 0.0082 0.0314 0.0314
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0059 0.0059
Brugia malayi jmjC domain containing protein 0.006 0.0059 0.0059
Echinococcus granulosus 6 phosphofructokinase 0.0131 0.0876 0.0876
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0923 1 1
Echinococcus multilocularis prolyl endopeptidase 0.0082 0.0314 0.0314
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.0876 0.1506
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0407 0.4048 0.4048
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0876 0.0876
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0876 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0059 0.0059
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.006 0.0059 0.0059
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.035 0.3394 1
Brugia malayi prolyl oligopeptidase family protein 0.0082 0.0314 0.0314
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.0876 0.1506
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0876 0.0876
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0876 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.2436 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0407 0.4048 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0082 0.0314 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0876 1
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0876 0.0876
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0385 0.3804 0.3804
Brugia malayi 6-phosphofructokinase 0.0131 0.0876 0.0876
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0407 0.4048 1
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0876 1
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0876 1
Plasmodium vivax hypothetical protein, conserved 0.0082 0.0314 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.2658 0.2658
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0923 1 1
Echinococcus granulosus muscleblind protein 0.0286 0.2658 0.2658
Schistosoma mansoni hypothetical protein 0.037 0.3632 0.3632
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0407 0.4048 1
Brugia malayi 6-phosphofructokinase 0.0131 0.0876 0.0876
Brugia malayi prolyl oligopeptidase family protein 0.0082 0.0314 0.0314
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0407 0.4048 1
Plasmodium falciparum peptidase, putative 0.0082 0.0314 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0876 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0314 0.0314
Loa Loa (eye worm) prolyl oligopeptidase 0.0082 0.0314 0.0314
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0385 0.3804 0.3804
Echinococcus multilocularis muscleblind protein 1 0.0286 0.2658 0.2658
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0082 0.0314 0.0314
Echinococcus granulosus geminin 0.037 0.3632 0.3632
Echinococcus multilocularis geminin 0.037 0.3632 0.3632
Giardia lamblia Alanyl dipeptidyl peptidase 0.0082 0.0314 0.5
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.0876 0.5
Brugia malayi jmjC domain containing protein 0.006 0.0059 0.0059

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7569 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

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.

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