Detailed information for compound 78833

Basic information

Technical information
  • TDR Targets ID: 78833
  • Name: 83948-00-9
  • MW: 377.483 | Formula: C22H27N5O
  • H donors: 3 H acceptors: 3 LogP: 3.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CC(CNc1nccc2c1cc1c3cnccc3[nH]c1c2C)O)CC
  • InChi: 1S/C22H27N5O/c1-4-27(5-2)13-15(28)11-25-22-18-10-17-19-12-23-8-7-20(19)26-21(17)14(3)16(18)6-9-24-22/h6-10,12,15,26,28H,4-5,11,13H2,1-3H3,(H,24,25)
  • InChiKey: ZAMYMBBINBOWQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-Propanol, 1-(diethylamino)-3-((6-methyl-5H-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)amino)-, trimaleate
  • 5H-Pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinoline, 2-propanol deriv., trimaleate

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
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Mycobacterium ulcerans hypothetical protein 0.0008 0.0049 0.5
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0008 0.0049 0.0033
Schistosoma mansoni cpg binding protein 0.003 0.0593 0.0578
Schistosoma mansoni hypothetical protein 0.0017 0.0269 0.0254
Leishmania major deoxyhypusine synthase, putative 0.0138 0.3285 1
Schistosoma mansoni hypothetical protein 0.0407 1 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0056 0.0013
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Trypanosoma cruzi deoxyhypusine synthase, putative 0.0052 0.1141 0.289
Onchocerca volvulus 0.0017 0.0269 0.1024
Brugia malayi deoxyhypusine synthase 0.0138 0.3285 0.5714
Loa Loa (eye worm) hypothetical protein 0.0095 0.2204 0.3804
Echinococcus granulosus Mastin 0.0008 0.0049 0.0033
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.119 0.3053
Echinococcus granulosus enteropeptidase 0.0008 0.0049 0.0033
Brugia malayi hypothetical protein 0.0235 0.5713 1
Brugia malayi Protein kinase domain containing protein 0.0017 0.0269 0.0389
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0552 0.0888
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.5713 0.5706
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0008 0.0049 0.0033
Echinococcus granulosus deoxyhypusine synthase 0.0138 0.3285 0.3275
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Echinococcus granulosus cpg binding protein 0.003 0.0593 0.0578
Schistosoma mansoni cpg binding protein 0.0029 0.0552 0.0537
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0008 0.0049 0.0033
Giardia lamblia Deoxyhypusine synthase, putative 0.0138 0.3285 0.5
Trypanosoma brucei deoxyhypusine synthase 0.0138 0.3285 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Loa Loa (eye worm) TK/ROR protein kinase 0.0017 0.0269 0.0389
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0008 0.0049 0.0033
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.5713 0.5706
Loa Loa (eye worm) deoxyhypusine synthase 0.0138 0.3285 0.5714
Echinococcus multilocularis glycoprotein Antigen 5 0.0008 0.0049 0.0033
Brugia malayi Trypsin family protein 0.0095 0.2204 0.3804
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0095 0.2204 0.2191
Echinococcus multilocularis Mastin 0.0008 0.0049 0.0033
Onchocerca volvulus 0.0029 0.0552 0.2335
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Echinococcus multilocularis enteropeptidase 0.0008 0.0049 0.0033
Echinococcus granulosus transmembrane protease serine 3 0.0008 0.0049 0.0033
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0008 0.0049 0.0033
Trypanosoma cruzi deoxyhypusine synthase, putative 0.0138 0.3285 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0059 0.0018
Echinococcus granulosus tissue type plasminogen activator 0.0017 0.0269 0.0254
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0008 0.0049 0.0033
Schistosoma mansoni hypothetical protein 0.0008 0.0049 0.0033
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.1352 0.1338
Schistosoma mansoni survival motor neuron protein 0.0048 0.1037 0.1023
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Onchocerca volvulus 0.0048 0.1037 0.4585
Loa Loa (eye worm) hypothetical protein 0.0095 0.2204 0.3804
Trichomonas vaginalis deoxyhypusine synthase, putative 0.0138 0.3285 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Schistosoma mansoni cpg binding protein 0.003 0.0593 0.0578
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1037 0.1744
Plasmodium falciparum deoxyhypusine synthase 0.0138 0.3285 1
Schistosoma mansoni hypothetical protein 0.0048 0.1037 0.1023
Echinococcus multilocularis transmembrane protease serine 3 0.0008 0.0049 0.0033
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0008 0.0049 0.0033
Echinococcus multilocularis dnaJ subfamily B 0.0407 1 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.0552 0.0888
Trypanosoma cruzi deoxyhypusine synthase, putative 0.0052 0.1141 0.289
Onchocerca volvulus 0.0086 0.1993 0.9024
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0008 0.0049 0.0033
Echinococcus multilocularis deoxyhypusine synthase 0.0138 0.3285 0.3275
Plasmodium vivax deoxyhypusine synthase, putative 0.0138 0.3285 1
Toxoplasma gondii deoxyhypusine synthase 0.0138 0.3285 1
Entamoeba histolytica deoxyhypusine synthase, putative 0.0138 0.3285 0.5
Brugia malayi Kringle domain containing protein 0.0017 0.0269 0.0389
Echinococcus granulosus glycoprotein Antigen 5 0.0008 0.0049 0.0033
Loa Loa (eye worm) hypothetical protein 0.0235 0.5713 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0008 0.0049 0.0033
Echinococcus multilocularis cpg binding protein 0.003 0.0593 0.0578
Loa Loa (eye worm) hypothetical protein 0.0017 0.0269 0.0389
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Schistosoma mansoni hypothetical protein 0.0008 0.0049 0.0033
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0008 0.0049 0.0033
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Entamoeba histolytica deoxyhypusine synthase, putative 0.0138 0.3285 0.5
Onchocerca volvulus 0.0095 0.2204 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Schistosoma mansoni cercarial elastase (S01 family) 0.0008 0.0049 0.0033
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0095 0.2204 0.2191
Schistosoma mansoni deoxyhypusine synthase 0.0138 0.3285 0.3275
Echinococcus multilocularis tissue type plasminogen activator 0.0017 0.0269 0.0254
Leishmania major deoxyhypusine synthase;with=GeneDB:Linj34_V3.0350 0.0052 0.1141 0.289

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.05 uM In vitro cytotoxicity against L1210 cell line as concentration of the compound required for 50% inhibition of cell growth ChEMBL. 6827534
ID50 (functional) = 0.05 uM In vitro cytotoxicity against L1210 cell line as concentration of the compound required for 50% inhibition of cell growth ChEMBL. 6827534
ILS (functional) = 45 % Antitumor activity against L1210 leukemia cells measured as percent increase in life span (% ILS) at 10 mg/kg ChEMBL. 6827534
ILS (functional) = 45 % Antitumor activity against L1210 leukemia cells measured as percent increase in life span (% ILS) at 10 mg/kg ChEMBL. 6827534
K (functional) = 20 uM-1 Cytotoxicity against L1210 tumor cell line, activity is expressed as K (inverse value of drug concentration) ChEMBL. 6827534
K (functional) = 20 uM-1 Cytotoxicity against L1210 tumor cell line, activity is expressed as K (inverse value of drug concentration) ChEMBL. 6827534
LD0 (ADMET) = 25 mg kg-1 Acute toxicity in mice (LD0) after i.p. administration (highest nontoxic dose) ChEMBL. 6827534
LD0 (ADMET) = 25 mg kg-1 Acute toxicity in mice (LD0) after i.p. administration (highest nontoxic dose) ChEMBL. 6827534
LD100 (ADMET) = 40 mg kg-1 Acute toxicity in mice (LD100) after i.p. administration ChEMBL. 6827534
LD100 (ADMET) = 40 mg kg-1 Acute toxicity in mice (LD100) after i.p. administration ChEMBL. 6827534
MST (functional) = 16.3 day Antitumor activity against L1210 leukemia cells measured as Median survival time at 12.5 mg/kg ChEMBL. 6827534
MST (functional) = 16.3 day Antitumor activity against L1210 leukemia cells measured as Median survival time at 12.5 mg/kg ChEMBL. 6827534
Range of death (functional) = 27 day Antitumor activity against L1210 leukemia cells measured as range of death at 12.5 mg/kg ; value may range from 12 to 27 ChEMBL. 6827534
Range of death (functional) = 27 day Antitumor activity against L1210 leukemia cells measured as range of death at 12.5 mg/kg ; value may range from 12 to 27 ChEMBL. 6827534

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.

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