Detailed information for compound 1879049

Basic information

Technical information
  • TDR Targets ID: 1879049
  • Name: methyl (E,5R,6S,7E)-7-[(2R,3R)-2,4-dimethyl-3 -(phenylmethoxy)pentoxy]imino-5-methyl-6-[(4- methylphenyl)sulfonylamino]hept-3-enoate
  • MW: 558.729 | Formula: C30H42N2O6S
  • H donors: 1 H acceptors: 3 LogP: 6.03 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C/C=C/[C@H]([C@H](NS(=O)(=O)c1ccc(cc1)C)/C=N/OC[C@H]([C@@H](C(C)C)OCc1ccccc1)C)C
  • InChi: 1S/C30H42N2O6S/c1-22(2)30(37-21-26-12-8-7-9-13-26)25(5)20-38-31-19-28(24(4)11-10-14-29(33)36-6)32-39(34,35)27-17-15-23(3)16-18-27/h7-13,15-19,22,24-25,28,30,32H,14,20-21H2,1-6H3/b11-10+,31-19+/t24-,25-,28-,30-/m1/s1
  • InChiKey: SRWAHIKTCGWLCB-FJKOUOQSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl (E,5R,6S)-7-[(2R,3R)-2,4-dimethyl-3-(phenylmethoxy)pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
  • methyl (5R,6S)-7-[(2R,3R)-2,4-dimethyl-3-(phenylmethoxy)pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
  • (E,5R,6S,7E)-7-[(2R,3R)-2,4-dimethyl-3-(phenylmethoxy)pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • (E,5R,6S)-7-[(2R,3R)-2,4-dimethyl-3-(phenylmethoxy)pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • (5R,6S)-7-[(2R,3R)-2,4-dimethyl-3-(phenylmethoxy)pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • (E,5R,6S,7E)-7-[(2R,3R)-3-(benzyloxy)-2,4-dimethyl-pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • (E,5R,6S)-7-[(2R,3R)-3-(benzyloxy)-2,4-dimethyl-pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • (5R,6S)-7-[(2R,3R)-3-(benzyloxy)-2,4-dimethyl-pentoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • SMR000113095
  • CMLDBU00002194
  • MLS000438692
  • CMLD2_000662

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 neuropeptide s receptor 0.0498 0.2103 0.2103
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0005 0.0246
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0067 0.02 0.1645
Schistosoma mansoni hypothetical protein 0.0033 0.0046 0.0053
Schistosoma mansoni importin beta-1 0.003 0.0035 0.0041
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0214 0.1761
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.001 0.0503
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0358 0.2952
Echinococcus granulosus snurportin 1 0.0323 0.1332 0.1332
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 0.02 0.023
Trichomonas vaginalis importin beta-1, putative 0.0025 0.001 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.001 1
Schistosoma mansoni hypothetical protein 0.0033 0.0046 0.0053
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0005 0.0246
Brugia malayi RNA, U transporter 1 0.0086 0.0282 0.2327
Echinococcus multilocularis kinesin family 1 0.2283 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.02 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0046 0.0379
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0005 0.0246
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0358 0.2952
Plasmodium vivax kinesin-5 0.0297 0.1213 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 0.02 0.02
Entamoeba histolytica kinesin, putative 0.0297 0.1213 1
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0035 0.1772
Brugia malayi Cytochrome P450 family protein 0.0023 0.0005 0.004
Echinococcus granulosus GPCR family 2 0.0033 0.0046 0.0046
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 0.02 0.1499
Brugia malayi Importin beta-1 subunit 0.003 0.0035 0.0292
Schistosoma mansoni kinesin eg-5 0.0297 0.1213 0.1397
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0074 0.0074
Toxoplasma gondii kinesin motor domain-containing protein 0.0297 0.1213 1
Plasmodium vivax importin-beta 2, putative 0.003 0.0035 0.0292
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0074 0.0074
Echinococcus multilocularis neuropeptide s receptor 0.0498 0.2103 0.2103
Echinococcus multilocularis importin subunit beta 1 0.003 0.0035 0.0035
Schistosoma mansoni amine GPCR 0.0351 0.1454 0.1673
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.02 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0046 0.0046
Schistosoma mansoni hypothetical protein 0.0033 0.0046 0.0053
Plasmodium falciparum importin beta, putative 0.003 0.0035 0.0292
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0005 0.0037
Schistosoma mansoni microtubule-associated protein tau 0.0705 0.3018 0.3474
Brugia malayi Cytochrome P450 family protein 0.0023 0.0005 0.004
Loa Loa (eye worm) hypothetical protein 0.0071 0.0214 0.1605
Loa Loa (eye worm) hypothetical protein 0.0033 0.0046 0.0345
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0035 0.1772
Schistosoma mansoni hypothetical protein 0.0033 0.0046 0.0053
Echinococcus granulosus microtubule associated protein 2 0.0705 0.3018 0.3018
Brugia malayi Kinesin motor domain containing protein 0.0297 0.1213 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0046 0.0345
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0323 0.1332 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0046 0.0046
Echinococcus granulosus neuropeptide receptor A26 0.0498 0.2103 0.2103
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0358 0.269
Loa Loa (eye worm) kinesin-like protein KLP2 0.0297 0.1213 0.9112
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0005 0.0037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.02 1
Giardia lamblia Kinesin-5 0.0297 0.1213 1
Leishmania major importin beta-1 subunit, putative 0.0025 0.001 0.0503
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0046 0.0046
Leishmania major cytochrome p450-like protein 0.0023 0.0005 0.0246
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0005 0.5
Schistosoma mansoni hypothetical protein 0.0071 0.0214 0.0246
Echinococcus granulosus importin subunit beta 1 0.003 0.0035 0.0035
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0046 0.0379
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0162 0.1216
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.001 1
Plasmodium falciparum kinesin-5 0.0297 0.1213 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0067 0.02 0.1645
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0779 0.3345 0.3345
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0005 0.0037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 0.02 0.02
Echinococcus granulosus biogenic amine 5HT receptor 0.0779 0.3345 0.3345
Brugia malayi Cytochrome P450 family protein 0.0059 0.0162 0.1335
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0067 0.02 1
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0035 0.0292
Echinococcus multilocularis neuropeptide receptor A26 0.0498 0.2103 0.2103
Schistosoma mansoni hypothetical protein 0.0323 0.1332 0.1533
Echinococcus multilocularis GPCR, family 2 0.0033 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0103 0.0358 0.269
Echinococcus multilocularis snurportin 1 0.0323 0.1332 0.1332
Loa Loa (eye worm) hypothetical protein 0.003 0.0035 0.0266
Schistosoma mansoni biogenic amine (5HT) receptor 0.0779 0.3345 0.385
Schistosoma mansoni hypothetical protein 0.1987 0.8688 1
Echinococcus multilocularis microtubule associated protein 2 0.0705 0.3018 0.3018
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0046 0.0046
Entamoeba histolytica hypothetical protein 0.0025 0.001 0.0083

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6109 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.