Detailed information for compound 113395

Basic information

Technical information
  • TDR Targets ID: 113395
  • Name: 5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dime thylpyrido[4,3-b]carbazol-9-yl]oxy-2-[(2-meth ylpropan-2-yl)oxycarbonylamino]-5-oxopentanoi c acid
  • MW: 605.681 | Formula: C32H39N5O7
  • H donors: 3 H acceptors: 6 LogP: 1.63 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCNC(=O)c1nccc2c1cc1c(c2C)n(c2c1cc(cc2)OC(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C)C)C
  • InChi: 1S/C32H39N5O7/c1-18-20-12-13-33-27(29(39)34-14-15-36(5)6)22(20)17-23-21-16-19(8-10-25(21)37(7)28(18)23)43-26(38)11-9-24(30(40)41)35-31(42)44-32(2,3)4/h8,10,12-13,16-17,24H,9,11,14-15H2,1-7H3,(H,34,39)(H,35,42)(H,40,41)
  • InChiKey: JBAARTHDSQEBIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(tert-butoxycarbonylamino)-5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl]oxy-5-oxo-pentanoic acid
  • 2-[[tert-butoxy(oxo)methyl]amino]-5-[[1-[(2-dimethylaminoethylamino)-oxomethyl]-5,6-dimethyl-9-pyrido[4,3-b]carbazolyl]oxy]-5-oxopentanoic acid
  • 5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-pentanoic acid
  • 2-(tert-butoxycarbonylamino)-5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl]oxy-5-keto-valeric acid
  • 5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethylpyrido[3,4-h]carbazol-9-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
  • 2-(tert-butoxycarbonylamino)-5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[3,4-h]carbazol-9-yl]oxy-5-oxo-pentanoic acid
  • 2-[(tert-butoxy-oxomethyl)amino]-5-[[1-[(2-dimethylaminoethylamino)-oxomethyl]-5,6-dimethyl-9-pyrido[3,4-h]carbazolyl]oxy]-5-oxopentanoic acid
  • 2-(tert-butoxycarbonylamino)-5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[3,4-h]carbazol-9-yl]oxy-5-keto-valeric acid
  • 5-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[3,4-h]carbazol-9-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-pentanoic acid

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
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0193 0.035 0.035
Loa Loa (eye worm) proteasome subunit beta type 1 0.0193 0.035 0.035
Echinococcus multilocularis proteasome subunit beta type 7 0.0631 0.8099 0.803
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0193 0.035 0.035
Plasmodium vivax proteasome subunit beta type-1, putative 0.0193 0.035 0.035
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0738 1 1
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0631 0.8099 0.803
Plasmodium vivax proteasome subunit beta type-5, putative 0.0738 1 1
Mycobacterium ulcerans proteasome PrcB 0.0738 1 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0738 1 0.5
Echinococcus granulosus proteasome subunit beta type 7 0.0631 0.8099 0.803
Plasmodium falciparum proteasome subunit beta type-5 0.0738 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0738 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0738 1 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0193 0.035 0.035
Echinococcus multilocularis proteasome (prosome, macropain) 0.0738 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0738 1 1
Echinococcus granulosus proteasome prosome macropain 0.0738 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0738 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0738 1 1
Giardia lamblia Proteasome subunit beta type 1 0.0193 0.035 0.035
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0193 0.035 0.035
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0738 1 0.5
Brugia malayi Proteasome A-type and B-type family protein 0.0631 0.8099 0.803
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0738 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.0193 0.035 0.035
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0193 0.035 0.035
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0193 0.035 0.035
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0738 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0738 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0193 0.035 0.035
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0738 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4 nM Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay ChEMBL. 10377224
IC50 (functional) = 4 nM Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay ChEMBL. 10377224
IC50 (functional) = 89.3 nM Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay ChEMBL. 10377224
IC50 (functional) = 89.3 nM Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay ChEMBL. 10377224
LTS (functional) = 0 Long-term survivors among 7 mice infected with P388 leukemia, scored on day 60 at 320 mg/kg dose on day 1 ChEMBL. 10377224
LTS (functional) = 0 Long-term survivors among 7 mice infected with B16 melanoma, scored on day 90 at 320 mg/kg dose on day 1 ChEMBL. 10377224
T/C (functional) = 188 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 20 mg/kg ChEMBL. 10377224
T/C (functional) = 188 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 20 mg/kg ChEMBL. 10377224
T/C (functional) > 614 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 320 mg/kg ChEMBL. 10377224
T/C (functional) > 614 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 80 mg/kg ChEMBL. 10377224
T/C (functional) > 614 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 320 mg/kg ChEMBL. 10377224
T/C (functional) > 614 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 80 mg/kg ChEMBL. 10377224

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10377224

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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