Detailed information for compound 1626776

Basic information

Technical information
  • TDR Targets ID: 1626776
  • Name: (1S,2S,4R)-1-[1-(2-aminophenyl)ethenyl]-4-[(E )-1-hydroxybut-2-en-2-yl]-2-(phenylmethylamin o)cyclopentan-1-ol
  • MW: 378.507 | Formula: C24H30N2O2
  • H donors: 4 H acceptors: 2 LogP: 3.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C(\[C@@H]1C[C@@H]([C@@](C1)(O)C(=C)c1ccccc1N)NCc1ccccc1)/CO
  • InChi: 1S/C24H30N2O2/c1-3-19(16-27)20-13-23(26-15-18-9-5-4-6-10-18)24(28,14-20)17(2)21-11-7-8-12-22(21)25/h3-12,20,23,26-28H,2,13-16,25H2,1H3/b19-3-/t20-,23+,24+/m1/s1
  • InChiKey: FOVDKDBHNLNUIY-WRHPGBTQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S,2S,4R)-1-[1-(2-aminophenyl)vinyl]-4-[(E)-1-(hydroxymethyl)prop-1-enyl]-2-(phenylmethylamino)cyclopentan-1-ol
  • (1S,2S,4R)-1-[1-(2-aminophenyl)vinyl]-4-[(E)-1-(hydroxymethyl)prop-1-enyl]-2-(phenylmethylamino)-1-cyclopentanol
  • (1S,2S,4R)-1-[1-(2-aminophenyl)vinyl]-2-(benzylamino)-4-[(E)-1-methylolprop-1-enyl]cyclopentan-1-ol
  • Cyclopentaneethanol, 3-[1-(2-aminophenyl)ethenyl]-.alpha.- ethylidene-3-hydroxy-4-[(phenylmethyl)amino]-, 1A,2A,4A(E)
  • NSC617189

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
Schistosoma mansoni cpg binding protein 0.0033 0.0359 0.0209
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0055 0.0871 0.0729
Schistosoma mansoni cpg binding protein 0.0033 0.0359 0.0209
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.1944 0.2178
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.0903 0.0913
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0227 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0072 0.1248 0.1332
Trypanosoma cruzi target of rapamycin kinase 3 0.0302 0.6583 0.7822
Loa Loa (eye worm) hypothetical protein 0.008 0.1438 0.1563
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0158 0.3236 0.375
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0072 0.1248 0.1332
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0127 0.2533 0.2417
Entamoeba histolytica hypothetical protein 0.0072 0.1248 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0227 0.4837 0.5698
Trichomonas vaginalis PIKK family atypical protein kinase 0.0324 0.7089 0.8437
Trichomonas vaginalis PIKK family atypical protein kinase 0.0224 0.4785 0.5634
Trichomonas vaginalis PIKK family atypical protein kinase 0.0379 0.8374 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0024 0.0153 0.0182
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0072 0.1248 0.149
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0127 0.2533 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.2533 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.0205 0.4331 0.5082
Loa Loa (eye worm) hypothetical protein 0.0047 0.0681 0.0642
Schistosoma mansoni hypothetical protein 0.0449 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0227 0.0125
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0379 0.8374 0.8349
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.2533 0.2895
Brugia malayi hypothetical protein 0.0028 0.0227 0.0272
Echinococcus multilocularis serine protein kinase ATM 0.0072 0.1248 0.1112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.6576 0.7813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0282 0.6122 0.7261
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.6576 0.7813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0224 0.4785 0.5634
Loa Loa (eye worm) hypothetical protein 0.0028 0.0227 0.0091
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0379 0.8374 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0205 0.4331 0.5082
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0227 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0072 0.1248 0.1112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.6576 0.7813
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0153 0.0182
Toxoplasma gondii hypothetical protein 0.0054 0.0826 0.1128
Schistosoma mansoni hypothetical protein 0.0055 0.0871 0.0729
Leishmania major phosphatidylinositol 3-kinase, putative 0.0127 0.2533 0.2895
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0072 0.1248 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0379 0.8374 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0379 0.8374 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0127 0.2533 0.2417
Loa Loa (eye worm) hypothetical protein 0.0055 0.0871 0.0873
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.2533 0.2895
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0379 0.8374 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0127 0.2533 0.2895
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0072 0.1248 0.1112
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0379 0.8374 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0379 0.8374 0.8349
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.0681 0.0642
Onchocerca volvulus 0.0032 0.0317 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.6576 0.7813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0282 0.6122 0.7261
Trichomonas vaginalis PIKK family atypical protein kinase 0.0282 0.6122 0.7261
Trichomonas vaginalis PIKK family atypical protein kinase 0.0072 0.1248 0.1332
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0379 0.8374 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0072 0.1248 0.149
Brugia malayi FAT domain containing protein 0.0055 0.0871 0.104
Echinococcus granulosus serine protein kinase ATM 0.0072 0.1248 0.1112
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0317 0.02
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0332 0.7275 0.8664
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0072 0.1248 0.1332
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0153 0.0182
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0379 0.8374 0.8349
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0047 0.0667 0.0626
Trichomonas vaginalis PIKK family atypical protein kinase 0.0302 0.6576 0.7813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0072 0.1248 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.5291 0.625
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0871 0.0873
Trichomonas vaginalis PIKK family atypical protein kinase 0.0227 0.4837 0.5698
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0047 0.0681 0.0642
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.1137 0.0999
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0227 0.0091
Toxoplasma gondii target of rapamycin (TOR), putative 0.0282 0.6122 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0332 0.7275 0.8664
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0055 0.0871 0.0729
Trichomonas vaginalis PIKK family atypical protein kinase 0.0282 0.6122 0.7261
Toxoplasma gondii FATC domain-containing protein 0.0072 0.1248 0.1835
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0153 0.0182
Loa Loa (eye worm) hypothetical protein 0.0072 0.1248 0.1332
Echinococcus multilocularis dnaJ subfamily B 0.0449 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0127 0.2533 0.3025
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0047 0.0667 0.0626
Echinococcus granulosus cpg binding protein 0.0033 0.0359 0.0209
Trichomonas vaginalis conserved hypothetical protein 0.008 0.1438 0.1563
Schistosoma mansoni cpg binding protein 0.0032 0.0317 0.0167
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0379 0.8374 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0252 0.0301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0205 0.4331 0.5082
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0179 0.3742 0.4366
Trichomonas vaginalis PIKK family atypical protein kinase 0.0282 0.6122 0.7261
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0157 0.3225 0.3737
Trichomonas vaginalis PIKK family atypical protein kinase 0.0204 0.4324 0.5074
Loa Loa (eye worm) hypothetical protein 0.0077 0.1377 0.1489
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.2533 0.2895
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0379 0.8374 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0302 0.6583 0.7822
Loa Loa (eye worm) phosphatidylinositol 3 0.0127 0.2533 0.2895
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0072 0.1248 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0204 0.4324 0.5074
Trichomonas vaginalis PIKK family atypical protein kinase 0.0204 0.4324 0.5074
Echinococcus multilocularis cpg binding protein 0.0033 0.0359 0.0209
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0153 0.0182
Trichomonas vaginalis PIKK family atypical protein kinase 0.0127 0.2533 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.0282 0.6122 0.7261
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0157 0.3225 0.3737
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0047 0.0667 0.0626
Trichomonas vaginalis PIKK family atypical protein kinase 0.0282 0.6122 0.7261
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.0971 0.1371
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0127 0.2533 0.2417
Entamoeba histolytica protein kinase rad3, putative 0.0072 0.1248 0.1332
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0127 0.2533 0.2895
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0379 0.8374 1
Brugia malayi CXXC zinc finger family protein 0.0032 0.0317 0.0378
Mycobacterium tuberculosis Conserved hypothetical protein 0.0175 0.3636 1
Giardia lamblia GTOR 0.0379 0.8374 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0227 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0379 0.8374 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0153 0.0182
Loa Loa (eye worm) phosphatidylinositol 3 0.0379 0.8374 1
Leishmania major hypothetical protein, conserved 0.0028 0.0227 0.0091
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0227 1
Mycobacterium ulcerans hypothetical protein 0.0175 0.3636 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0681 0.0642
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0047 0.0667 0.0626
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0153 0.0182
Trichomonas vaginalis PIKK family atypical protein kinase 0.0205 0.4331 0.5082
Leishmania major mitochondrial DNA polymerase beta 0.0332 0.7275 0.8664
Trichomonas vaginalis PIKK family atypical protein kinase 0.0254 0.548 0.6481
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0302 0.6583 0.7822
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0072 0.1248 0.1112
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0252 0.012
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0379 0.8374 1
Mycobacterium leprae conserved hypothetical protein 0.0024 0.0153 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0127 0.2533 0.2895
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0127 0.2533 0.2895
Schistosoma mansoni fkbp-rapamycin associated protein 0.0072 0.1248 0.1112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0227 0.4837 0.5698
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0227 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0332 0.7275 0.8664
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0157 0.3225 0.3737
Toxoplasma gondii non-specific serine/threonine protein kinase 0.008 0.1438 0.2153

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.423 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) -4.876 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) -4.872 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) -4.788 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) -4.766 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) -4.76 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) -4.524 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) -4.495 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) -4.434 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal 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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