Detailed information for compound 328560

Basic information

Technical information
  • TDR Targets ID: 328560
  • Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(meth ylamino)-2-(1-phenylcyclopentyl)acetyl]amino] butanoyl]-methylamino]-2,5-dimethylhex-2-enoi c acid
  • MW: 499.685 | Formula: C29H45N3O4
  • H donors: 3 H acceptors: 4 LogP: 3.07 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN[C@@H](C1(CCCC1)c1ccccc1)C(=O)N[C@@H](C(C)(C)C)C(=O)N([C@@H](C(C)C)/C=C(/C(=O)O)\C)C
  • InChi: 1S/C29H45N3O4/c1-19(2)22(18-20(3)27(35)36)32(8)26(34)24(28(4,5)6)31-25(33)23(30-7)29(16-12-13-17-29)21-14-10-9-11-15-21/h9-11,14-15,18-19,22-24,30H,12-13,16-17H2,1-8H3,(H,31,33)(H,35,36)/b20-18+/t22-,23-,24-/m1/s1
  • InChiKey: QCIBLZOXIYYDOQ-BHQPJMTKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-2-(1-phenylcyclopentyl)acetyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-1-oxo-2-(1-phenylcyclopentyl)ethyl]amino]-1-oxobutyl]-methylamino]-2,5-dimethyl-2-hexenoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-2-(1-phenylcyclopentyl)ethanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-methylamino-2-(1-phenylcyclopentyl)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-methylamino-2-(1-phenylcyclopentyl)acetyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-methylamino-1-oxo-2-(1-phenylcyclopentyl)ethyl]amino]-1-oxobutyl]-methylamino]-2,5-dimethylhex-2-enoic acid
  • (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-methylamino-2-(1-phenylcyclopentyl)ethanoyl]amino]butanoyl]-methyl-amino]-2,5-dimethyl-hex-2-enoic acid

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 voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0254 1 1
Echinococcus multilocularis pyruvate kinase 0.0039 0.1114 0.0805
Giardia lamblia Pyruvate kinase 0.0039 0.1114 1
Brugia malayi TAR-binding protein 0.0073 0.2551 0.2551
Brugia malayi MH2 domain containing protein 0.0138 0.5236 0.5236
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0088 0.3168 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0254 1 1
Loa Loa (eye worm) TAR-binding protein 0.0073 0.2551 0.2049
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0254 1 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.3168 0.2708
Plasmodium vivax pyruvate kinase, putative 0.0039 0.1114 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.2728 0.2238
Mycobacterium ulcerans pyruvate kinase 0.0039 0.1114 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0254 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1114 0.0516
Toxoplasma gondii pyruvate kinase PyK1 0.0039 0.1114 0.2747
Loa Loa (eye worm) hypothetical protein 0.0254 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0254 1 1
Schistosoma mansoni pyruvate kinase 0.0039 0.1114 0.0805
Loa Loa (eye worm) calcium channel 0.0254 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.5236 0.4915
Toxoplasma gondii transporter, cation channel family protein 0.0088 0.3168 1
Onchocerca volvulus Pyruvate kinase homolog 0.0039 0.1114 0.5
Echinococcus multilocularis pyruvate kinase 0.0031 0.0778 0.0456
Entamoeba histolytica pyruvate kinase, putative 0.0027 0.0631 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0254 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0254 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2551 0.2291
Echinococcus granulosus pyruvate kinase 0.0039 0.1114 0.0805
Schistosoma mansoni pyruvate kinase 0.0039 0.1114 0.0805
Loa Loa (eye worm) hypothetical protein 0.0078 0.2728 0.2238
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0088 0.3168 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.5236 0.4915
Echinococcus multilocularis tar DNA binding protein 0.0073 0.2551 0.2291
Echinococcus granulosus voltage dependent calcium channel 0.0254 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2551 0.2291
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0254 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0039 0.1114 0.5
Brugia malayi RNA binding protein 0.0073 0.2551 0.2551
Mycobacterium leprae Probable pyruvate kinase PykA 0.0039 0.1114 0.5
Leishmania major pyruvate kinase 0.0039 0.1114 0.5
Echinococcus granulosus pyruvate kinase 0.0039 0.1114 0.0805
Chlamydia trachomatis pyruvate kinase 0.0039 0.1114 0.5
Loa Loa (eye worm) pyruvate kinase 0.0039 0.1114 0.0516
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0254 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.2551 0.2551
Trichomonas vaginalis pyruvate kinase, putative 0.0039 0.1114 0.5
Loa Loa (eye worm) pyruvate kinase 0.0039 0.1114 0.0516
Echinococcus multilocularis pyruvate kinase 0.0039 0.1114 0.0805
Toxoplasma gondii hypothetical protein 0.0078 0.2728 0.8444
Brugia malayi Pyruvate kinase, muscle isozyme 0.0039 0.1114 0.1114
Leishmania major pyruvate kinase 0.0039 0.1114 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0039 0.1114 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0254 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0254 1 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0039 0.1114 0.5
Echinococcus granulosus tar DNA binding protein 0.0073 0.2551 0.2291
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.2551 0.2049
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2551 0.2291
Loa Loa (eye worm) pyruvate kinase 0.0039 0.1114 0.0516
Loa Loa (eye worm) voltage-dependent calcium channel 0.0088 0.3168 0.2708
Brugia malayi Pyruvate kinase, M2 isozyme 0.0039 0.1114 0.1114
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2551 0.2291
Plasmodium falciparum pyruvate kinase 0.0039 0.1114 1
Schistosoma mansoni voltage-gated cation channel 0.0254 1 1
Echinococcus granulosus voltage dependent calcium channel 0.0088 0.3168 0.293
Loa Loa (eye worm) RNA binding protein 0.0073 0.2551 0.2049
Schistosoma mansoni tar DNA-binding protein 0.0073 0.2551 0.2291
Trichomonas vaginalis pyruvate kinase, putative 0.0039 0.1114 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 59 nM Concentration required to inhibit tumor cell growth in KB-3-1 cells ChEMBL. 15341492
IC50 (functional) = 63 nM Concentration required to inhibit tumor cell growth in KB-8-5 cells ChEMBL. 15341492
IC50 (functional) = 63 nM Concentration required to inhibit tumor cell growth in KB-8-5 cells ChEMBL. 15341492
IC50 (functional) = 2665 nM Concentration required to inhibit tumor cell growth in KB-V1 cells ChEMBL. 15341492
IC50 (functional) = 2665 nM Concentration required to inhibit tumor cell growth in KB-V1 cells ChEMBL. 15341492
Inhibition (functional) = 77 % Percent inhibition of tubulin polymerization at 0.3 uM concentration ChEMBL. 15341492
Inhibition (functional) = 77 % Percent inhibition of tubulin polymerization at 0.3 uM concentration ChEMBL. 15341492

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15341492

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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