Detailed information for compound 1651537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.475 | Formula: C20H29N5O4
  • H donors: 4 H acceptors: 4 LogP: 1.97 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=O)C(=O)N/N=C(/CC(=O)C(C)(C)C)\CCC(=O)Nc1ccc(c(c1)C)C
  • InChi: 1S/C20H29N5O4/c1-12-6-7-14(10-13(12)2)22-17(27)9-8-15(11-16(26)20(3,4)5)24-25-19(29)18(28)23-21/h6-7,10H,8-9,11,21H2,1-5H3,(H,22,27)(H,23,28)(H,25,29)/b24-15+
  • InChiKey: VIVLTDBJIFUSLH-BUVRLJJBSA-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
Trichomonas vaginalis hypothetical protein 0.0036 0.0245 0.0542
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0229 0.2265 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0843 0.869 0.869
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0229 0.2265 0.5006
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0045 0.0339 0.0339
Trypanosoma cruzi Rab-like 5, small G protein 0.0036 0.0245 0.1084
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0045 0.0339 0.0339
Onchocerca volvulus 0.0036 0.0245 0.5
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0229 0.2265 1
Echinococcus multilocularis myosin iiia 0.0229 0.2265 0.2265
Plasmodium falciparum ras-related protein Rab-5A 0.0036 0.0245 0.0542
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.0968 1 1
Entamoeba histolytica protein kinase, putative 0.0045 0.0339 0.075
Echinococcus granulosus tyrosine protein kinase Lyn 0.0017 0.0052 0.0052
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0012 0 0.5
Echinococcus granulosus serine threonine protein kinase 0.0445 0.4524 0.4524
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0445 0.4524 1
Entamoeba histolytica protein kinase, putative 0.0445 0.4524 1
Schistosoma mansoni hypothetical protein 0.0036 0.0245 0.032
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0045 0.0339 0.0339
Trichomonas vaginalis STE family protein kinase 0.0445 0.4524 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0245 0.1084
Echinococcus multilocularis serine:threonine protein kinase 3 0.0968 1 1
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0045 0.0339 0.0339
Brugia malayi Protein kinase domain containing protein 0.0843 0.869 0.8657
Plasmodium falciparum protein kinase, putative 0.0445 0.4524 1
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0849 0.875 0.875
Echinococcus multilocularis ras-related protein rab-5 0.0036 0.0245 0.0245
Leishmania major hypothetical protein, conserved 0.0036 0.0245 0.1084
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0245 0.1084
Trichomonas vaginalis STE family protein kinase 0.0229 0.2265 0.5005
Echinococcus granulosus serine:threonine protein kinase 3 0.0968 1 1
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0843 0.869 0.8657
Echinococcus multilocularis rab protein 3 0.0036 0.0245 0.0245
Echinococcus multilocularis GTP binding protein Parf 0.0036 0.0245 0.0245
Schistosoma mansoni ste20-related kinase 0.0746 0.7677 1
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0229 0.2265 1
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0036 0.0245 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0353 0.3563 0.4641
Giardia lamblia Kinase, STE STE20 0.0229 0.2265 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0245 0.0542
Brugia malayi Protein kinase domain containing protein 0.0353 0.3563 0.3401
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0245 0.1084
Echinococcus granulosus rab protein 3 0.0036 0.0245 0.0245
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0353 0.3563 0.3401
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.0445 0.4524 0.4387
Echinococcus multilocularis serine threonine protein kinase 0.0445 0.4524 0.4524
Trypanosoma brucei Rab-like 5, small G protein 0.0036 0.0245 0.1084
Entamoeba histolytica hypothetical protein 0.0036 0.0245 0.0542
Entamoeba histolytica protein kinase, putative 0.0045 0.0339 0.075
Echinococcus granulosus GTP binding protein Parf 0.0036 0.0245 0.0245
Entamoeba histolytica hypothetical protein 0.0012 0 0.0001
Schistosoma mansoni serine/threonine protein kinase 0.0445 0.4524 0.5893
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0229 0.2265 0.5006
Trichomonas vaginalis STE family protein kinase 0.0445 0.4524 1
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0339 0.0442
Leishmania major hypothetical protein, conserved 0.0036 0.0245 0.1084
Trichomonas vaginalis GTP binding protein rare7l, putative 0.0036 0.0245 0.0542
Entamoeba histolytica hypothetical protein 0.0036 0.0245 0.0542
Leishmania major protein kinase, putative 0.0229 0.2265 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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