Detailed information for compound 49199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.443 | Formula: C20H26N4O7
  • H donors: 4 H acceptors: 5 LogP: -1.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC12[C@@H]3N[C@@H]3CN1C1=C([C@@H]2COC(=O)N)C(=O)C(=C(C1=O)C)N1CCC(CC1)(O)O
  • InChi: 1S/C20H26N4O7/c1-9-13(23-5-3-19(28,29)4-6-23)16(26)12-10(8-31-18(21)27)20(30-2)17-11(22-17)7-24(20)14(12)15(9)25/h10-11,17,22,28-29H,3-8H2,1-2H3,(H2,21,27)/t10-,11+,17+,20?/m0/s1
  • InChiKey: ODWSQGVPZZZFNF-ICVREKNDSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0914
Schistosoma mansoni bromodomain containing protein 0.0075 0.7956 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.4188
Loa Loa (eye worm) hypothetical protein 0.0048 0.4024 0.4348
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0071 0.7332 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0199 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0199 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0199 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0199 0.5
Brugia malayi Bromodomain containing protein 0.0045 0.3599 0.3469
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0199 0.0215
Brugia malayi PHD-finger family protein 0.0029 0.1264 0.1086
Toxoplasma gondii exonuclease III APE 0.0022 0.0199 0.5
Echinococcus multilocularis zinc finger protein 0.0023 0.0333 0.0188
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.3611 0.3902
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0199 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0518 0.0559
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.4357 0.4709
Echinococcus granulosus zinc finger protein 0.0023 0.0333 0.0188
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0199 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.084
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0199 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0199 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0199 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.9254 1
Schistosoma mansoni zinc finger protein 0.0023 0.0333 0.0173
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.4188
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0071 0.7332 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0199 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0914
Schistosoma mansoni hypothetical protein 0.0024 0.0518 0.0411
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0199 0.5

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 25.6 mg kg-1 Optimal dose required for antitumor activity against P-388 murine leukemia cells in mice. ChEMBL. 6620304
Dose (functional) = 25.6 mg kg-1 Optimal dose required for antitumor activity against P-388 murine leukemia cells in mice. ChEMBL. 6620304
E1/2 (ADMET) = 0.28 E1/2 value related to the saturated calomal electrode. ChEMBL. 6620304
MED (functional) = 0.2 mg kg-1 Minimum effective dose required for antitumor activity against P-388 murine leukemia cells in mice. ChEMBL. 6620304
MED (functional) = 0.2 mg kg-1 Minimum effective dose required for antitumor activity against P-388 murine leukemia cells in mice. ChEMBL. 6620304
T/C (functional) = 219 % Maximum % T/C with mitomycin C against P-388 murine leukemia cells in mice. ChEMBL. 6620304
T/C (functional) = 219 % Maximum % T/C with mitomycin C against P-388 murine leukemia cells in mice. ChEMBL. 6620304
T/C (functional) = 231 % Maximum % T/C against P-388 murine leukemia cells in mice. ChEMBL. 6620304
T/C (functional) = 231 % Maximum % T/C against P-388 murine leukemia cells in mice. ChEMBL. 6620304

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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