Detailed information for compound 257265

Basic information

Technical information
  • TDR Targets ID: 257265
  • Name: 3-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilin o)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carb amoyl]benzoic acid
  • MW: 590.625 | Formula: C34H30N4O6
  • H donors: 2 H acceptors: 6 LogP: 4.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(N(c1ccccc1)C(=O)CN1c2ccccc2N(C(=O)C(C1=O)NC(=O)c1cccc(c1)C(=O)O)c1ccccc1)C
  • InChi: 1S/C34H30N4O6/c1-22(2)37(25-14-5-3-6-15-25)29(39)21-36-27-18-9-10-19-28(27)38(26-16-7-4-8-17-26)33(42)30(32(36)41)35-31(40)23-12-11-13-24(20-23)34(43)44/h3-20,22,30H,21H2,1-2H3,(H,35,40)(H,43,44)
  • InChiKey: MRUQBVYSVCKMKH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[1-[2-(N-isopropylanilino)-2-oxo-ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoyl]benzoic acid
  • 3-[[[1-[2-(N-isopropylanilino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]amino]-oxomethyl]benzoic acid
  • 3-[[2,4-dioxo-1-[2-oxo-2-[phenyl(propan-2-yl)amino]ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoyl]benzoic acid
  • 3-[[1-[2-(N-isopropylanilino)-2-keto-ethyl]-2,4-diketo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoyl]benzoic acid
  • 3-[[2,4-dioxo-1-[2-oxo-2-(phenyl-propan-2-ylamino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoyl]benzoic acid
  • 3-[[1-[2-(isopropyl-phenyl-amino)-2-oxo-ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoyl]benzoic acid
  • 3-[[[1-[2-(isopropyl-phenylamino)-2-oxoethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]amino]-oxomethyl]benzoic acid
  • 3-[[1-[2-(isopropyl-phenyl-amino)-2-keto-ethyl]-2,4-diketo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoyl]benzoic acid
  • 3-[[2,4-dioxo-1-[2-oxo-2-(phenyl-propan-2-yl-amino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoyl]benzoic 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
Mycobacterium ulcerans thymidylate synthase 0.2079 0.9393 1
Schistosoma mansoni lipoxygenase 0.0122 0.0174 0.0185
Onchocerca volvulus 0.2079 0.9393 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2208 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0989 0.4257 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2079 0.9393 1
Brugia malayi hypothetical protein 0.0989 0.4257 0.3744
Echinococcus multilocularis dihydrofolate reductase 0.0337 0.1183 0.1095
Schistosoma mansoni dihydrofolate reductase 0.0337 0.1183 0.126
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2079 0.9393 1
Echinococcus granulosus thymidylate synthase 0.2079 0.9393 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2208 1 0.5
Echinococcus multilocularis thymidylate synthase 0.2079 0.9393 1
Loa Loa (eye worm) thymidylate synthase 0.2079 0.9393 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2208 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0337 0.1183 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2208 1 0.5
Echinococcus granulosus dihydrofolate reductase 0.0337 0.1183 0.1095
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2208 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0989 0.4257 0.3744
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2079 0.9393 1
Brugia malayi thymidylate synthase 0.2079 0.9393 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 56 % In vitro functional activity on the isolated guinea pig gallbladder ChEMBL. 8978852

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

1 literature reference was collected for this gene.

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