Detailed information for compound 264097

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.367 | Formula: C20H17N3O4
  • H donors: 1 H acceptors: 5 LogP: 0.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC1(O)C(=O)OCc2c1cc1c3nc4ncccc4cc3Cn1c2=O
  • InChi: 1S/C20H17N3O4/c1-2-5-20(26)14-8-15-16-12(7-11-4-3-6-21-17(11)22-16)9-23(15)18(24)13(14)10-27-19(20)25/h3-4,6-8,26H,2,5,9-10H2,1H3
  • InChiKey: FJTBCKFKTWUMCF-UHFFFAOYSA-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 multilocularis adam 0.0264 0.0145 0.0131
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0284 0.0168 0.0242
Brugia malayi ADAM-TS Spacer 1 family protein 0.029 0.0176 0.0264
Onchocerca volvulus Matrix metalloproteinase homolog 0.5201 0.5982 0.9548
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0203 0.0073 0.0164
Trichomonas vaginalis glucosylceramidase, putative 0.0284 0.0168 1
Mycobacterium leprae PROBABLE HYDROLASE 0.283 0.3178 0.5
Loa Loa (eye worm) matrixin family protein 0.577 0.6654 1
Loa Loa (eye worm) hypothetical protein 0.0528 0.0458 0.0677
Onchocerca volvulus Matrilysin homolog 0.5438 0.6263 1
Trichomonas vaginalis glucosylceramidase, putative 0.0284 0.0168 1
Brugia malayi angiogenesis inhibito 0.0152 0.0012 0.0019
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.2291 0.2542 0.7108
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.024 0.0117 0.0288
Loa Loa (eye worm) hypothetical protein 0.0227 0.0101 0.0141
Echinococcus granulosus adam 0.0264 0.0145 0.0131
Loa Loa (eye worm) hypothetical protein 0.2371 0.2636 0.3955
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.283 0.3178 0.4776
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0227 0.0102 0.0087
Loa Loa (eye worm) hypothetical protein 0.029 0.0176 0.0252
Loa Loa (eye worm) hypothetical protein 0.2371 0.2636 0.3955
Echinococcus granulosus tachykinin peptides receptor 99D 0.0307 0.0196 0.0182
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0179 0.0044 0.0085
Brugia malayi Disintegrin family protein 0.0153 0.0014 0.0021
Onchocerca volvulus 0.3161 0.357 0.5664
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.132 0.1394 0.388
Schistosoma mansoni cathepsin D (A01 family) 0.0282 0.0166 0.0427
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.0065 0.1027
Brugia malayi hypothetical protein 0.0264 0.0145 0.0218
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0229 0.0104 0.009
Brugia malayi Hemopexin family protein 0.3161 0.357 0.5365
Trichomonas vaginalis glucosylceramidase, putative 0.0284 0.0168 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0264 0.0145 0.0367
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.2609 0.2917 0.8163
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0229 0.0104 0.009
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0179 0.0044 0.003
Loa Loa (eye worm) hypothetical protein 0.283 0.3178 0.477
Onchocerca volvulus 0.2371 0.2636 0.416
Brugia malayi Matrixin family protein 0.577 0.6654 1
Brugia malayi Matrixin family protein 0.2371 0.2636 0.3962
Brugia malayi Matrixin family protein 0.2371 0.2636 0.3962
Loa Loa (eye worm) hypothetical protein 0.2609 0.2917 0.4377
Loa Loa (eye worm) reprolysin 0.0227 0.0102 0.0141
Brugia malayi ADAMTS-like protease 0.0152 0.0012 0.0019
Schistosoma mansoni hypothetical protein 0.3161 0.357 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0284 0.0168 0.0253
Echinococcus granulosus adam 17 protease 0.0289 0.0174 0.016
Loa Loa (eye worm) matrix metalloproteinase 0.2371 0.2636 0.3955
Onchocerca volvulus Matrilysin homolog 0.2371 0.2636 0.416
Brugia malayi Matrixin family protein 0.2371 0.2636 0.3962
Echinococcus multilocularis adam 17 protease 0.0203 0.0073 0.0058
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0227 0.0102 0.0087
Loa Loa (eye worm) hypothetical protein 0.017 0.0034 0.0039
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.283 0.3178 0.5
Brugia malayi hypothetical protein 0.0227 0.0101 0.0152
Brugia malayi Matrixin family protein 0.2371 0.2636 0.3962
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0227 0.0102 0.0246
Trichomonas vaginalis glucosylceramidase, putative 0.0284 0.0168 1
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.0065 0.1027
Loa Loa (eye worm) matrixin family protein 0.5201 0.5982 0.8988
Brugia malayi sulfakinin receptor protein 0.0227 0.0101 0.0152
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.8599 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0284 0.0168 1
Trichomonas vaginalis glucosylceramidase, putative 0.0284 0.0168 1
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0227 0.0102 0.0246
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0179 0.0044 0.003
Schistosoma mansoni cathepsin D (A01 family) 0.0282 0.0166 0.0427
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0307 0.0196 0.0182
Mycobacterium ulcerans hydrolase 0.283 0.3178 0.5

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 32 mg kg-1 This is the dose at which optimal activity was observed against P-388 leukemia cells ChEMBL. 7381856
Dose (functional) = 32 mg kg-1 This is the dose at which optimal activity was observed against P-388 leukemia cells ChEMBL. 7381856
Dose range (functional) = 32 mg kg-1 Antileukemic activity against P-388 leukemia cells was measured at given dose range ChEMBL. 7381856
Dose range (functional) = 32 mg kg-1 Antileukemic activity against P-388 leukemia cells was measured at given dose range ChEMBL. 7381856
ED50 (functional) > 10000000000 ug ml-1 In vitro cytotoxicity of compound was tested against 9KB cells. ChEMBL. 7381856
T/C (functional) = 175 % Optimal activity expressed as percentage treated to that of control was measured in vivo against P-388 leukemia cells ChEMBL. 7381856
T/C (functional) = 175 % Optimal activity expressed as percentage treated to that of control was measured in vivo against P-388 leukemia cells ChEMBL. 7381856
Therapeutic index (ADMET) = 2 Therapeutic index was measured on P-388 leukemia cells against P-388 leukemia cells ChEMBL. 7381856

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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