Detailed information for compound 1648908

Basic information

Technical information
  • TDR Targets ID: 1648908
  • Name: (cyclopentylideneamino) 2-methyl-2-[2-[[2-met hyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylami no]propanoylamino]butanoyl]amino]propanoylami no]butanoate
  • MW: 539.665 | Formula: C26H45N5O7
  • H donors: 4 H acceptors: 5 LogP: 2.57 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(=O)NC(C(=O)NC(C(=O)ON=C1CCCC1)(CC)C)C)(NC(=O)C(NC(=O)OC(C)(C)C)C)C
  • InChi: 1S/C26H45N5O7/c1-10-25(8,29-20(33)17(4)28-23(36)37-24(5,6)7)21(34)27-16(3)19(32)30-26(9,11-2)22(35)38-31-18-14-12-13-15-18/h16-17H,10-15H2,1-9H3,(H,27,34)(H,28,36)(H,29,33)(H,30,32)
  • InChiKey: GOUKPABDJFZSMG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (cyclopentylideneamino) 2-[2-[[2-[2-(tert-butoxycarbonylamino)propanoylamino]-2-methyl-butanoyl]amino]propanoylamino]-2-methyl-butanoate
  • 2-[[2-[[2-[[2-[(tert-butoxy-oxomethyl)amino]-1-oxopropyl]amino]-2-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-2-methylbutanoic acid (cyclopentylideneamino) ester
  • 2-[2-[[2-[2-(tert-butoxycarbonylamino)propanoylamino]-2-methyl-butanoyl]amino]propanoylamino]-2-methyl-butyric acid (cyclopentylideneamino) ester
  • tert-Butyl 2-((1-(((2-((1-(((cyclopentylideneamino)oxy)carbonyl)-1-methylpropyl)amino)-1-methyl-2-oxoethyl)amino)carbonyl)-1-methylpropyl)amino)-1-methyl-2-oxoethylcarbamate
  • NCI60_023727
  • AIDS-144772
  • AIDS144772
  • NSC668035

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
Loa Loa (eye worm) hypothetical protein 0.0049 0.0078 0.3336
Schistosoma mansoni DNA polymerase I 0.0016 0.0004 0.0009
Onchocerca volvulus 0.0049 0.0078 0.005
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.002 0.0012 0.0027
Giardia lamblia Telomerase catalytic subunit 0.1221 0.2708 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0044 0.1871
Brugia malayi intermediate filament protein 0.0027 0.0028 0.0039
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.0235 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0003 0.0004
Echinococcus multilocularis lamin dm0 0.0027 0.0028 0.0166
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0028 0.1193
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0056 0.0094 1
Echinococcus granulosus lamin dm0 0.0027 0.0028 0.0166
Leishmania major telomerase reverse transcriptase, putative 0.1221 0.2708 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1221 0.2708 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1221 0.2708 1
Toxoplasma gondii RNA-directed DNA polymerase 0.1221 0.2708 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0044 0.0061
Echinococcus multilocularis musashi 0.0027 0.0028 0.0166
Loa Loa (eye worm) hypothetical protein 0.005 0.0079 0.3374
Loa Loa (eye worm) hypothetical protein 0.0016 0.0003 0.0126
Schistosoma mansoni microtubule-associated protein tau 0.0688 0.1512 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0056 0.0094 0.5
Brugia malayi MH2 domain containing protein 0.0119 0.0235 0.0323
Loa Loa (eye worm) hypothetical protein 0.0016 0.0004 0.0185
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0058 0.0197
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0056 0.0094 0.5
Trichomonas vaginalis DNA polymerase I, putative 0.0016 0.0004 0.5
Brugia malayi Telomerase reverse transcriptase 0.3249 0.726 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0079 0.3374
Trypanosoma brucei telomerase reverse transcriptase 0.1221 0.2708 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1221 0.2708 1
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0058 0.0197
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.1146
Echinococcus multilocularis tumor protein p63 0.0337 0.0724 0.4777
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0058 0.0197
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.004 0.0058 0.0197
Plasmodium falciparum telomerase reverse transcriptase 0.1221 0.2708 1
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.004 0.0058 0.0197
Loa Loa (eye worm) hypothetical protein 0.0027 0.0028 0.1193
Brugia malayi DNA polymerase I family protein 0.0016 0.0004 0.0006
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.0016 0.0004 0.5
Schistosoma mansoni lamin 0.0027 0.0028 0.0166
Echinococcus granulosus microtubule associated protein 2 0.0688 0.1512 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0079 0.0109
Schistosoma mansoni lamin 0.0027 0.0028 0.0166
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0028 0.0039
Mycobacterium ulcerans DNA polymerase I 0.0056 0.0094 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0028 0.0166
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.0235 1
Chlamydia trachomatis DNA polymerase I 0.0056 0.0094 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0003 0.0004
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0003 0.0126
Echinococcus multilocularis lamin 0.0027 0.0028 0.0166
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0028 0.1193
Schistosoma mansoni hypothetical protein 0.0034 0.0044 0.0271
Echinococcus granulosus tumor protein p63 0.0337 0.0724 0.4777
Schistosoma mansoni intermediate filament proteins 0.0027 0.0028 0.0166
Echinococcus granulosus lamin 0.0027 0.0028 0.0166
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0078 0.05
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0079 0.0109
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.004 0.0058 0.0197
Echinococcus multilocularis microtubule associated protein 2 0.0688 0.1512 1
Treponema pallidum DNA polymerase I (polA) 0.0056 0.0094 0.5

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 MDA-N Breast 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 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 HOP-92 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 DU-145 Prostate 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
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

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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