Detailed information for compound 116119

Basic information

Technical information
  • TDR Targets ID: 116119
  • Name: 6-O-benzyl 1-O-[1-(2-dimethylaminoethylcarbam oyl)-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] hexanedioate
  • MW: 594.7 | Formula: C35H38N4O5
  • H donors: 1 H acceptors: 4 LogP: 5.25 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCNC(=O)c1nccc2c1cc1c(c2C)n(c2c1cc(cc2)OC(=O)CCCCC(=O)OCc1ccccc1)C)C
  • InChi: 1S/C35H38N4O5/c1-23-26-16-17-36-33(35(42)37-18-19-38(2)3)28(26)21-29-27-20-25(14-15-30(27)39(4)34(23)29)44-32(41)13-9-8-12-31(40)43-22-24-10-6-5-7-11-24/h5-7,10-11,14-17,20-21H,8-9,12-13,18-19,22H2,1-4H3,(H,37,42)
  • InChiKey: AERHULSJDMNIAZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • O6-benzyl O1-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl] hexanedioate
  • hexanedioic acid O6-benzyl ester O1-[1-[(2-dimethylaminoethylamino)-oxomethyl]-5,6-dimethyl-9-pyrido[4,3-b]carbazolyl] ester
  • O1-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl] O6-(phenylmethyl) hexanedioate
  • adipic acid O6-benzyl ester O1-[1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[4,3-b]carbazol-9-yl] ester
  • [1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethylpyrido[3,4-h]carbazol-9-yl] phenylmethyl hexanedioate
  • [1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[3,4-h]carbazol-9-yl] phenylmethyl hexanedioate
  • hexanedioic acid [1-[(2-dimethylaminoethylamino)-oxomethyl]-5,6-dimethyl-9-pyrido[3,4-h]carbazolyl] ester phenylmethyl ester
  • adipic acid [1-(2-dimethylaminoethylcarbamoyl)-5,6-dimethyl-pyrido[3,4-h]carbazol-9-yl] ester 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
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0167 0.2978 0.5
Brugia malayi Cytochrome P450 family protein 0.0167 0.2978 0.2978
Trypanosoma cruzi cytochrome P450, putative 0.0368 1 1
Onchocerca volvulus 0.0082 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0167 0.2978 0.2978
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0084 0.0081 0.0111
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0289 0.7267 0.7267
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0167 0.2978 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0084 0.0081 0.0111
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0167 0.2978 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0082 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0289 0.7267 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0167 0.2978 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0368 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.5931 0.5931
Loa Loa (eye worm) hypothetical protein 0.0084 0.0081 0.0081
Onchocerca volvulus 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0368 1 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Brugia malayi cytochrome P450 0.0167 0.2978 0.2978
Onchocerca volvulus 0.0082 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0167 0.2978 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0167 0.2978 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0316 0.8196 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0082 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0167 0.2978 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0084 0.0081 0.0081
Schistosoma mansoni voltage-gated potassium channel 0.0316 0.8196 1
Mycobacterium leprae Conserved hypothetical protein 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Onchocerca volvulus 0.0082 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.027 0.6601 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0167 0.2978 0.5
Echinococcus granulosus voltage gated potassium channel 0.0084 0.0081 0.0111
Loa Loa (eye worm) hypothetical protein 0.0201 0.4171 0.4171
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0084 0.0081 0.0111
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0289 0.7267 0.7267
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0167 0.2978 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.027 0.6601 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0167 0.2978 0.5
Echinococcus multilocularis 0.0167 0.2978 0.4099
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0167 0.2978 0.5
Loa Loa (eye worm) cytochrome P450 0.0167 0.2978 0.2978
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0368 1 1
Onchocerca volvulus 0.0082 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0167 0.2978 0.5
Trypanosoma brucei cytochrome P450, putative 0.0368 1 1
Echinococcus granulosus cytochrome P450 2K1 0.0167 0.2978 0.4099
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0167 0.2978 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0167 0.2978 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Leishmania major cytochrome p450-like protein 0.0368 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0368 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0084 0.0081 0.0099
Loa Loa (eye worm) cytochrome P450 family protein 0.0368 1 1
Loa Loa (eye worm) CYP4Cod1 0.0368 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0289 0.7267 1
Brugia malayi Cytochrome P450 family protein 0.0167 0.2978 0.2978
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0167 0.2978 0.5
Onchocerca volvulus 0.0082 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0084 0.0081 0.0099
Schistosoma mansoni hypothetical protein 0.0167 0.2978 0.3634
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0167 0.2978 0.5
Schistosoma mansoni cytochrome P450 0.0167 0.2978 0.3634

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 58.4 nM Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay ChEMBL. 10377224
IC50 (functional) = 58.4 nM Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay ChEMBL. 10377224
IC50 (functional) = 108.8 nM Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay ChEMBL. 10377224
IC50 (functional) = 108.8 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 20 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 20 mg/kg dose on day 1 ChEMBL. 10377224
T/C (functional) = 102 % Percent median survival time of mice injected with B16 melanoma, at a subcutaneous compound dose of 40 mg/kg ChEMBL. 10377224
T/C (functional) = 102 % Percent median survival time of mice injected with B16 melanoma, at a subcutaneous compound dose of 40 mg/kg ChEMBL. 10377224
T/C (functional) = 124 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 20 mg/kg ChEMBL. 10377224
T/C (functional) = 124 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 20 mg/kg ChEMBL. 10377224
T/C (functional) = 128 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 10 mg/kg ChEMBL. 10377224
T/C (functional) = 128 % Percent median survival time of mice injected with P388 leukemia, at a subcutaneous compound dose of 10 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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