Detailed information for compound 1676962

Basic information

Technical information
  • TDR Targets ID: 1676962
  • Name: methyl (3R)-3-[[(3R)-3-[[(3R)-3-[(2-methylpro pan-2-yl)oxycarbonylamino]-5-methylsulfanylpe ntanoyl]amino]-5-methylsulfanylpentanoyl]amin o]-5-methylsulfanylpentanoate
  • MW: 567.826 | Formula: C24H45N3O6S3
  • H donors: 3 H acceptors: 4 LogP: 2.47 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@@H](CC(=O)N[C@H](CC(=O)OC)CCSC)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)CCSC
  • InChi: 1S/C24H45N3O6S3/c1-24(2,3)33-23(31)27-18(9-12-35-6)15-21(29)25-17(8-11-34-5)14-20(28)26-19(10-13-36-7)16-22(30)32-4/h17-19H,8-16H2,1-7H3,(H,25,29)(H,26,28)(H,27,31)/t17-,18-,19-/m0/s1
  • InChiKey: VCPBVKHVLJCGIW-FHWLQOOXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (3R)-3-[[(3R)-3-[[(3R)-3-(tert-butoxycarbonylamino)-5-methylsulfanyl-pentanoyl]amino]-5-methylsulfanyl-pentanoyl]amino]-5-methylsulfanyl-pentanoate
  • (3R)-3-[[(3R)-3-[[(3R)-3-[(tert-butoxy-oxomethyl)amino]-5-(methylthio)-1-oxopentyl]amino]-5-(methylthio)-1-oxopentyl]amino]-5-(methylthio)pentanoic acid methyl ester
  • (3R)-3-[[(3R)-3-[[(3R)-3-(tert-butoxycarbonylamino)-5-(methylthio)pentanoyl]amino]-5-(methylthio)pentanoyl]amino]-5-(methylthio)valeric acid methyl ester
  • methyl (3R)-3-[[(3R)-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanyl-pentanoyl]amino]-5-methylsulfanyl-pentanoyl]amino]-5-methylsulfanyl-pentanoate
  • NCI60_040598
  • NSC717705

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
Trypanosoma cruzi cysteine peptidase, putative 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0075 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Plasmodium vivax vivapain-2 0.0075 1 1
Onchocerca volvulus Cathepsin L homolog 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.005 0.3182 0.3182
Onchocerca volvulus Cathepsin F homolog 0.0075 1 1
Onchocerca volvulus 0.0075 1 1
Brugia malayi Cathepsin L-like precursor 0.005 0.3182 0.3182
Plasmodium falciparum cysteine proteinase falcipain 3 0.0075 1 1
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Onchocerca volvulus 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Loa Loa (eye worm) ctsf protein 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Echinococcus multilocularis cysteine protease 0.0075 1 1
Loa Loa (eye worm) cysteine protease 0.0075 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0075 1 1
Plasmodium vivax vivapain-2 0.0075 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0075 1 1
Onchocerca volvulus 0.0075 1 1
Brugia malayi Cathepsin L-like precursor 0.0075 1 1
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Entamoeba histolytica cysteine proteinase, putative 0.005 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.3182 0.3182
Echinococcus multilocularis cathepsin L cysteine protease 0.0075 1 1
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0075 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0075 1 1
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Onchocerca volvulus 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.3182 0.3182
Onchocerca volvulus 0.0075 1 1
Brugia malayi Cathepsin L-like precursor 0.005 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Entamoeba histolytica cysteine protease, putative 0.0075 1 1
Leishmania major cysteine peptidase A (CPA) 0.0075 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0075 1 1
Echinococcus granulosus cathepsin l1 0.005 0.3182 0.3182
Loa Loa (eye worm) hypothetical protein 0.0075 1 1
Echinococcus multilocularis cysteine protease 0.0075 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0075 1 1
Brugia malayi Cathepsin L-like precursor 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0075 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Loa Loa (eye worm) fibroinase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.005 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.005 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Toxoplasma gondii cathepsin CPL 0.0075 1 0.5
Leishmania major cathepsin L-like protease 0.0075 1 0.5
Brugia malayi Cathepsin L-like precursor 0.0075 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Onchocerca volvulus 0.0075 1 1
Onchocerca volvulus Cathepsin L homolog 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Brugia malayi Cathepsin L-like precursor 0.0075 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0075 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Onchocerca volvulus 0.0075 1 1
Echinococcus granulosus cathepsin l1 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0075 1 1
Brugia malayi Cathepsin L-like precursor 0.0075 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0075 1 1
Brugia malayi cathepsin L-like precursor 0.005 0.3182 0.3182

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.843 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) -4.789 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) -4.758 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) -4.484 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) -4.433 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) -4.326 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) -4.316 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) -4.249 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) -4.059 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 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 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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