Detailed information for compound 1212031

Basic information

Technical information
  • TDR Targets ID: 1212031
  • Name: 6-(3-aminopropyl)-9-methoxy-3-nitroindeno[3,2 -c]isoquinoline-5,11-dione hydrochloride
  • MW: 415.827 | Formula: C20H18ClN3O5
  • H donors: 1 H acceptors: 4 LogP: 2.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCn1c2c3ccc(cc3C(=O)c2c2c(c1=O)cc(cc2)[N+](=O)[O-])OC.Cl
  • InChi: 1S/C20H17N3O5.ClH/c1-28-12-4-6-14-15(10-12)19(24)17-13-5-3-11(23(26)27)9-16(13)20(25)22(18(14)17)8-2-7-21;/h3-6,9-10H,2,7-8,21H2,1H3;1H
  • InChiKey: GRBOMQHBPDTXLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(3-aminopropyl)-9-methoxy-3-nitro-indeno[3,2-c]isoquinoline-5,11-dione hydrochloride
  • 6-(3-aminopropyl)-9-methoxy-3-nitro-indeno[3,2-c]isoquinoline-5,11-quinone hydrochloride

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0071 0.0342
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0017 0.0041 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0071 0.003
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0928 0.0891
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0105 0.1261
Echinococcus granulosus dna polymerase eta 0.0019 0.0071 0.003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0105 0.1261
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.006 0.055 0.1517
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0071 0.0115
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.006 0.055 0.0511
Schistosoma mansoni hypothetical protein 0.0049 0.042 0.4269
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0071 0.009
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0034 0.0241 0.0597
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0599 0.1665
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0928 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.0928 0.337
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0017 0.0041 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0071 0.1186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.006 0.055 0.9171
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Entamoeba histolytica protein kinase rad3, putative 0.0034 0.0241 0.3937
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0928 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0928 0.0891
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0599 0.1665
Leishmania major phosphatidylinositol 3-related kinase, putative 0.006 0.055 0.1458
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Trypanosoma cruzi target of rapamycin kinase 3 0.006 0.055 0.1517
Leishmania major phosphatidylinositol 3-kinase, putative 0.006 0.055 0.1458
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0034 0.0241 0.0201
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0034 0.0241 0.0761
Schistosoma mansoni fkbp-rapamycin associated protein 0.0034 0.0241 0.2258
Echinococcus multilocularis dna polymerase eta 0.0019 0.0071 0.003
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.006 0.055 0.9171
Plasmodium vivax vivapain-2 0.0017 0.0041 0.5
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.006 0.055 0.1517
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0071 0.0087
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.006 0.055 0.5736
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.0928 0.0891
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0071 0.003
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0038 0.0287 0.4833
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.006 0.055 0.1933
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Echinococcus multilocularis serine protein kinase ATM 0.0034 0.0241 0.0201
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0071 0.0596
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Trypanosoma cruzi major cysteine proteinase, putative 0.005 0.0437 0.1182
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.006 0.055 0.0511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.009
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0151 0.2157
Leishmania major hypothetical protein, conserved 0.0311 0.3531 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0071 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0287 0.4833
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.0928 0.337
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0105 0.0191
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0071 0.0596
Echinococcus granulosus dna polymerase kappa 0.0019 0.0071 0.003
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0071 0.1186
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0038 0.0287 0.4784
Loa Loa (eye worm) phosphatidylinositol 3 0.006 0.055 0.1933
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0071 0.0342
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0071 0.003
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.042 0.1439
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0241 0.0761
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0034 0.0241 0.2258
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.006 0.055 0.9171
Brugia malayi hypothetical protein 0.0239 0.2674 1
Trypanosoma cruzi hypothetical protein, conserved 0.03 0.3395 1
Brugia malayi FAT domain containing protein 0.0026 0.0151 0.0417
Loa Loa (eye worm) hypothetical protein 0.0239 0.2674 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0071 0.1186
Loa Loa (eye worm) hypothetical protein 0.0022 0.0105 0.0244
Giardia lamblia GTOR 0.006 0.055 1
Trypanosoma cruzi cruzipain precursor, putative 0.0064 0.0599 0.1665
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0071 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0071 0.1186
Trypanosoma brucei unspecified product 0.0019 0.0071 0.1186
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.006 0.055 1
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.0599 0.1665
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Entamoeba histolytica hypothetical protein 0.0034 0.0241 0.3937
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.009
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.006 0.055 0.1458
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0071 0.0596
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.006 0.055 0.9171
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.006 0.055 0.0511
Loa Loa (eye worm) hypothetical protein 0.0038 0.0287 0.0934
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0026 0.0151 0.011
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.2674 0.2644
Schistosoma mansoni DNA polymerase eta 0.0019 0.0071 0.0342
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.006 0.055 0.1517
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.006 0.055 0.1458
Schistosoma mansoni hypothetical protein 0.0026 0.0151 0.1237
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.006 0.055 0.5736
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0071 0.5
Leishmania major cathepsin L-like protease 0.0064 0.0599 0.16
Leishmania major DNA polymerase kappa, putative 0.0019 0.0071 0.0087
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.006 0.055 0.1517
Leishmania major DNA polymerase eta, putative 0.0019 0.0071 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0034 0.0241 0.0201
Plasmodium vivax vivapain-2 0.0017 0.0041 0.5
Leishmania major cathepsin L-like protease 0.0064 0.0599 0.16
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.006 0.055 0.9171
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Toxoplasma gondii FATC domain-containing protein 0.0034 0.0241 0.3937
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.0928 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0026 0.0151 0.011
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.006 0.055 0.0511
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0034 0.0241 0.0597
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0287 0.4833
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0058 0.0534 0.1469
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.006 0.055 0.1933
Loa Loa (eye worm) hypothetical protein 0.0019 0.0071 0.0115
Onchocerca volvulus 0.0049 0.042 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0071 0.5
Leishmania major cathepsin L-like protease 0.0064 0.0599 0.16
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0034 0.0241 0.4023
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0034 0.0241 0.0761
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0071 0.0115
Echinococcus granulosus serine protein kinase ATM 0.0034 0.0241 0.0201
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0857 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.006 0.055 0.1933
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.006 0.055 0.1458
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0241 0.3937
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.0928 0.0891
Loa Loa (eye worm) hypothetical protein 0.0026 0.0151 0.0417
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.2674 0.2644
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.0599 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0071 0.009
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0017 0.0041 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.006 0.055 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0034 0.0241 0.3937
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0071 0.1186
Toxoplasma gondii target of rapamycin (TOR), putative 0.006 0.055 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0071 0.0115
Schistosoma mansoni survival motor neuron protein 0.0049 0.042 0.4269
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.055 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) < 0.001 uM Cytotoxicity against human HCT116 cells ChEMBL. 17696418
GI50 (functional) < 0.01 uM Cytotoxicity against human HOP62 cells ChEMBL. 17676830
GI50 (functional) < 0.01 uM Cytotoxicity against human HCT116 cells ChEMBL. 17676830
GI50 (functional) < 0.01 uM Cytotoxicity against human SF539 cells ChEMBL. 17676830
GI50 (functional) < 0.01 uM Cytotoxicity against human UACC62 cells ChEMBL. 17676830
GI50 (functional) < 0.01 uM Cytotoxicity against human SN12C cells ChEMBL. 17676830
GI50 (functional) < 0.01 uM Cytotoxicity against human HOP62 cells ChEMBL. 17696418
GI50 (functional) < 0.01 uM Cytotoxicity against human SF539 cells ChEMBL. 17696418
GI50 (functional) < 0.01 uM Cytotoxicity against human UACC62 cells ChEMBL. 17696418
GI50 (functional) < 0.01 uM Cytotoxicity against human SN12C cells ChEMBL. 17696418
GI50 (functional) = 2.82 uM Cytotoxicity against human OVCAR3 cells ChEMBL. 17676830
GI50 (functional) = 2.82 uM Cytotoxicity against human OVCAR3 cells ChEMBL. 17696418
GI50 (functional) = 3.31 uM Cytotoxicity against human MDA-MB-435 cells ChEMBL. 17676830
GI50 (functional) = 3.31 uM Cytotoxicity against human MDA-MB-435 cells ChEMBL. 17696418

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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