Detailed information for compound 676397

Basic information

Technical information
  • TDR Targets ID: 676397
  • Name: methyl 4-[3-[(E)-[1-[(4-fluorophenyl)methyl]- 2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-d imethylpyrrol-1-yl]benzoate
  • MW: 447.458 | Formula: C25H22FN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)n1c(C)cc(c1C)/C=C\1/NC(=O)N(C1=O)Cc1ccc(cc1)F
  • InChi: 1S/C25H22FN3O4/c1-15-12-19(16(2)29(15)21-10-6-18(7-11-21)24(31)33-3)13-22-23(30)28(25(32)27-22)14-17-4-8-20(26)9-5-17/h4-13H,14H2,1-3H3,(H,27,32)/b22-13+
  • InChiKey: RIWYEYBKNLEYID-LPYMAVHISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 4-[3-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
  • methyl 4-[3-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxo-imidazolidin-4-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]benzoate
  • methyl 4-[3-[[1-[(4-fluorophenyl)methyl]-2,5-dioxo-imidazolidin-4-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]benzoate
  • 4-[3-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-2,5-dimethyl-1-pyrrolyl]benzoic acid methyl ester
  • 4-[3-[[1-[(4-fluorophenyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-2,5-dimethyl-1-pyrrolyl]benzoic acid methyl ester
  • 4-[3-[[1-(4-fluorobenzyl)-2,5-diketo-imidazolidin-4-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]benzoic acid methyl ester
  • 4-[3-[(E)-[1-(4-fluorobenzyl)-2,5-diketo-imidazolidin-4-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]benzoic acid methyl ester
  • AH-487/41141640
  • ZINC00660762

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 glutaminase 0.0271 1 1
Brugia malayi TAR-binding protein 0.0125 0.3719 0.3678
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.2125 0.4995
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.2125 0.2125
Loa Loa (eye worm) glutaminase 2 0.0271 1 1
Loa Loa (eye worm) fli-1 protein 0.0218 0.7709 0.7694
Brugia malayi Fli-1 protein 0.0218 0.7709 0.7694
Mycobacterium ulcerans glutaminase 0.0271 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3719 0.3719
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.1394 0.1339
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3719 0.3719
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3719 0.3719
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.2125 0.4995
Brugia malayi Ets-domain containing protein 0.0072 0.1394 0.1339
Echinococcus multilocularis protein dispatched 1 0.0047 0.0314 0.0606
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.419 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.0945 0.0886
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.2125 0.2125
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.2125 0.4995
Loa Loa (eye worm) TAR-binding protein 0.0125 0.3719 0.3678
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.1394 0.3225
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.2125 0.4995
Echinococcus granulosus tar DNA binding protein 0.0125 0.3719 0.8858
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.419 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.2125 0.2074
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.2419 0.2371
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.2419 0.5709
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.1394 0.3225
Loa Loa (eye worm) RNA binding protein 0.0125 0.3719 0.3678
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.3719 0.3678
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.2483 0.2483
Brugia malayi Ets-domain containing protein 0.0072 0.1394 0.1339
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3719 0.3719
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.2419 0.5709
Trichomonas vaginalis glutaminase, putative 0.0271 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.3719 0.3678
Schistosoma mansoni gabp alpha 0.0072 0.1394 0.1394
Loa Loa (eye worm) hypothetical protein 0.005 0.0462 0.0401
Echinococcus multilocularis tar DNA binding protein 0.0125 0.3719 0.8858
Echinococcus multilocularis expressed conserved protein 0.009 0.2169 0.5102
Brugia malayi RNA binding protein 0.0125 0.3719 0.3678
Loa Loa (eye worm) hypothetical protein 0.0095 0.2419 0.2371
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3719 0.3719
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.2125 0.2074
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.2125 0.2125
Schistosoma mansoni ets-related 0.0218 0.7709 0.7709
Loa Loa (eye worm) glutaminase 0.0271 1 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.2419 0.5
Echinococcus granulosus expressed conserved protein 0.009 0.2169 0.5102
Schistosoma mansoni patched 1 0.0041 0.0064 0.0064

Activities

No activities found for this compound.

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.

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