Detailed information for compound 113074

Basic information

Technical information
  • TDR Targets ID: 113074
  • Name: benzyl 4-[1-(2-dimethylaminoethylcarbamoyl)-5 ,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarb onyloxybutanoate
  • MW: 596.673 | Formula: C34H36N4O6
  • H donors: 1 H acceptors: 4 LogP: 5.36 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCNC(=O)c1nccc2c1cc1c(c2C)n(c2c1cc(cc2)OC(=O)OCCCC(=O)OCc1ccccc1)C)C
  • InChi: 1S/C34H36N4O6/c1-22-25-14-15-35-31(33(40)36-16-17-37(2)3)27(25)20-28-26-19-24(12-13-29(26)38(4)32(22)28)44-34(41)42-18-8-11-30(39)43-21-23-9-6-5-7-10-23/h5-7,9-10,12-15,19-20H,8,11,16-18,21H2,1-4H3,(H,36,40)
  • InChiKey: JAONFTPMMLCXAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl 4-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate
  • 4-[[1-[(2-dimethylaminoethylamino)-oxomethyl]-5,6-dimethyl-9-pyrido[4,3-b]carbazolyl]oxy-oxomethoxy]butanoic acid benzyl ester
  • phenylmethyl 4-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutanoate
  • 4-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl]oxycarbonyloxybutyric acid benzyl ester
  • phenylmethyl 4-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethylpyrido[3,4-h]carbazol-9-yl]oxycarbonyloxybutanoate
  • phenylmethyl 4-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[3,4-h]carbazol-9-yl]oxycarbonyloxybutanoate
  • 4-[[1-[(2-dimethylaminoethylamino)-oxomethyl]-5,6-dimethyl-9-pyrido[3,4-h]carbazolyl]oxy-oxomethoxy]butanoic acid phenylmethyl ester
  • 4-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[3,4-h]carbazol-9-yl]oxycarbonyloxybutyric acid benzyl ester

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 cruzi serine/threonine protein kinase, putative 0.0021 0 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.1474 1 1
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0063 0.0285 0.0285
Trichomonas vaginalis CMGC family protein kinase 0.1474 1 1
Echinococcus granulosus cyclin dependent kinase 9 0.0063 0.0285 0.0285
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.0286 0.1821 0.1821
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0021 0 0.5
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0021 0 0.5
Onchocerca volvulus 0.1474 1 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.0071 0.0346 0.0346
Leishmania major serine/threonine kinase-like protein, putative 0.0021 0 0.5
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.0021 0 0.5
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0021 0 0.5
Giardia lamblia Kinase, CDC7 0.1474 1 1
Trypanosoma brucei protein kinase, putative 0.0021 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1474 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1474 1 1
Echinococcus multilocularis CDC7 cell division cycle 7 0.1474 1 1
Echinococcus granulosus CDC7 cell division cycle 7 0.1474 1 1
Schistosoma mansoni kinase 0.0063 0.0285 0.0285
Plasmodium falciparum MO15-related protein kinase 0.0021 0 0.5
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0021 0 0.5
Echinococcus granulosus cyclin dependent kinase 9 0.0071 0.0346 0.0346
Schistosoma mansoni serine/threonine protein kinase 0.1474 1 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0063 0.0285 0.0285
Onchocerca volvulus 0.1474 1 0.5
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0021 0 0.5
Brugia malayi cyclin-dependent kinase 9 0.0063 0.0285 0.0285
Entamoeba histolytica protein kinase domain containing protein 0.0063 0.0285 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 nM The compound was tested for inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay; Not Tested ChEMBL. 10377224
IC50 (functional) 0 nM The compound was tested for the inhibition of murine B16 melanoma cell proliferation measured by the MTT assay; Not Tested ChEMBL. 10377224
LTS (functional) Long-term survivors among mice infected with B16 melanoma, scored on day 90 ; not tested ChEMBL. 10377224
LTS (functional) Long-term survivors among mice infected with P388 leukemia, scored on day 60; not tested ChEMBL. 10377224
LTS (functional) 0 Long-term survivors among mice infected with P388 leukemia, scored on day 60; not tested ChEMBL. 10377224
LTS (functional) 0 Long-term survivors among mice infected with B16 melanoma, scored on day 90 ; not tested ChEMBL. 10377224
T/C (functional) % Percent median survival time of mice intraperitoneally injected with B16 melanoma was determined from tested at 160 mg/kg dose to that of control; Not tested ChEMBL. 10377224
T/C (functional) % Percent median survival time of mice intraperitoneally injected with P388 leukemia was determined from tested at 160 mg/kg at day1,5,9 dose to that of control; Not Tested ChEMBL. 10377224
T/C (functional) % Percent median survival time of mice intraperitoneally injected with P388 leukemia was determined from tested at 160 mg/kg at day1 dose to that of control; Not Tested ChEMBL. 10377224
T/C (functional) 0 % Percent median survival time of mice intraperitoneally injected with P388 leukemia was determined from tested at 160 mg/kg at day1 dose to that of control; Not Tested ChEMBL. 10377224
T/C (functional) 0 % Percent median survival time of mice intraperitoneally injected with P388 leukemia was determined from tested at 160 mg/kg at day1,5,9 dose to that of control; Not Tested ChEMBL. 10377224
T/C (functional) 0 % Percent median survival time of mice intraperitoneally injected with B16 melanoma was determined from tested at 160 mg/kg dose to that of control; Not tested ChEMBL. 10377224

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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