Detailed information for compound 1610226

Basic information

Technical information
  • TDR Targets ID: 1610226
  • Name: dimethyl 5-(benzoyl)-1-[(Z)-2-[(Z)-1,4-dimeth oxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1-phenyle thenyl]-2,3-dihydropyrrolo[1,2-a]imidazole-6, 7-dicarboxylate
  • MW: 604.627 | Formula: C31H28N2O9S
  • H donors: 0 H acceptors: 5 LogP: 4.55 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)/C=C(/C(=O)OC)\S/C=C(\N1CCn2c1c(C(=O)OC)c(c2C(=O)c1ccccc1)C(=O)OC)/c1ccccc1
  • InChi: 1S/C31H28N2O9S/c1-39-23(34)17-22(29(36)40-2)43-18-21(19-11-7-5-8-12-19)32-15-16-33-26(27(35)20-13-9-6-10-14-20)24(30(37)41-3)25(28(32)33)31(38)42-4/h5-14,17-18H,15-16H2,1-4H3/b21-18-,22-17-
  • InChiKey: WQYHLUMMWFVIAJ-XGBWRMQCSA-N  

Network

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Synonyms

  • dimethyl 5-(benzoyl)-1-[(Z)-2-[(Z)-3-methoxy-1-methoxycarbonyl-3-oxo-prop-1-enyl]sulfanyl-1-phenyl-vinyl]-2,3-dihydropyrrolo[1,2-a]imidazole-6,7-dicarboxylate
  • 1-[(Z)-2-[[(Z)-3-methoxy-1-methoxycarbonyl-3-oxoprop-1-enyl]thio]-1-phenylvinyl]-5-(oxo-phenylmethyl)-2,3-dihydropyrrolo[1,2-a]imidazole-6,7-dicarboxylic acid dimethyl ester
  • 5-(benzoyl)-1-[(Z)-2-[[(Z)-1-carbomethoxy-3-keto-3-methoxy-prop-1-enyl]thio]-1-phenyl-vinyl]-2,3-dihydropyrrolo[1,2-a]imidazole-6,7-dicarboxylic acid dimethyl ester
  • dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxo-but-2-en-2-yl]sulfanyl-1-phenyl-ethenyl]-5-phenylcarbonyl-2,3-dihydropyrrolo[1,2-a]imidazole-6,7-dicarboxylate

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 multilocularis serine:threonine protein kinase PAK 3 0.0204 0.0497 0.0545
Onchocerca volvulus 0.0092 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.02 0.0479 0.9648
Echinococcus multilocularis PAK box P21 Rho binding 0.0204 0.0497 0.0545
Schistosoma mansoni protein kinase 0.0204 0.0497 1
Onchocerca volvulus Bile acid receptor homolog 0.0092 0 0.5
Trichomonas vaginalis STE family protein kinase 0.0204 0.0497 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0204 0.0497 0.0545
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0204 0.0497 0.0545
Brugia malayi Protein kinase domain 0.0204 0.0497 0.0497
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0204 0.0497 0.0545
Schistosoma mansoni hypothetical protein 0.02 0.0479 0.9648
Trichomonas vaginalis STE family protein kinase 0.0204 0.0497 1
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.02 0.0479 0.0479
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.02 0.0479 0.0526
Loa Loa (eye worm) hypothetical protein 0.02 0.0479 0.0479
Brugia malayi P21-Rho-binding domain containing protein 0.02 0.0479 0.0479
Entamoeba histolytica protein kinase, putative 0.0204 0.0497 1
Echinococcus granulosus PAK box P21 Rho binding 0.02 0.0479 0.0526
Schistosoma mansoni hypothetical protein 0.02 0.0479 0.9648
Brugia malayi WH1 domain containing protein 0.02 0.0479 0.0479
Echinococcus multilocularis PAK box P21 Rho binding 0.02 0.0479 0.0526
Schistosoma mansoni protein kinase 0.02 0.0479 0.9648
Schistosoma mansoni protein kinase 0.0204 0.0497 1
Trichomonas vaginalis STE family protein kinase 0.0204 0.0497 1
Brugia malayi P21-Rho-binding domain containing protein 0.02 0.0479 0.0479
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.2143 0.9112 1
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0204 0.0497 0.0545
Entamoeba histolytica p21-activated kinase 0.0204 0.0497 1
Schistosoma mansoni protein kinase 0.0204 0.0497 1
Trichomonas vaginalis STE family protein kinase 0.0204 0.0497 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.2343 1 1
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.02 0.0479 0.0526
Entamoeba histolytica protein kinase, putative 0.0204 0.0497 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0092 0 0.5
Entamoeba histolytica protein kinase, putative 0.0204 0.0497 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.2143 0.9112 1
Entamoeba histolytica protein kinase, putative 0.0204 0.0497 1
Giardia lamblia Kinase, STE STE20 0.0204 0.0497 0.5
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0204 0.0497 0.0545
Schistosoma mansoni wiskott-aldrich syndrome protein 0.02 0.0479 0.9648
Trichomonas vaginalis STE family protein kinase 0.0204 0.0497 1
Schistosoma mansoni tyrosine kinase 0.02 0.0479 0.9648
Schistosoma mansoni hypothetical protein 0.02 0.0479 0.9648
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.02 0.0479 0.0526
Onchocerca volvulus Protein ultraspiracle homolog 0.0092 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.275 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) -5.909 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) -5.657 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) -5.641 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) -5.481 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) -5.476 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) -5.297 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) -5 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

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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