Detailed information for compound 1394391

Basic information

Technical information
  • TDR Targets ID: 1394391
  • Name: tert-butyl (3S)-3-[(2S)-2-[(4-methoxyphenyl)m ethylcarbamoyl]pyrrolidine-1-carbonyl]-3,4-di hydro-1H-isoquinoline-2-carboxylate
  • MW: 493.595 | Formula: C28H35N3O5
  • H donors: 1 H acceptors: 3 LogP: 3.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C
  • InChi: 1S/C28H35N3O5/c1-28(2,3)36-27(34)31-18-21-9-6-5-8-20(21)16-24(31)26(33)30-15-7-10-23(30)25(32)29-17-19-11-13-22(35-4)14-12-19/h5-6,8-9,11-14,23-24H,7,10,15-18H2,1-4H3,(H,29,32)/t23-,24-/m0/s1
  • InChiKey: GQUFURKQWDBJHI-ZEQRLZLVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-[[(2S)-2-[[(4-methoxyphenyl)methylamino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  • (3S)-3-[(2S)-2-[(4-methoxybenzyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  • tert-butyl (3S)-3-[(2S)-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium ulcerans hypothetical protein 0.0138 0.6513 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6832 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6832 1
Mycobacterium tuberculosis Toxin MazF9 0.0138 0.6513 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0325 0.5
Mycobacterium tuberculosis Toxin MazF3 0.0138 0.6513 1
Mycobacterium tuberculosis Possible toxin MazF4 0.0138 0.6513 1
Mycobacterium tuberculosis Possible toxin MazF1 0.0138 0.6513 1
Echinococcus multilocularis dna polymerase eta 0.0046 0.1706 0.1428
Mycobacterium tuberculosis Possible toxin MazF7 0.0138 0.6513 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.1706 0.2123
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Brugia malayi MH2 domain containing protein 0.0144 0.6832 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0046 0.1706 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0325 0.1904
Echinococcus multilocularis geminin 0.0205 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0325 0.5
Leishmania major DNA polymerase eta, putative 0.0046 0.1706 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.0985 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0046 0.1706 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0325 0.5
Trypanosoma brucei unspecified product 0.002 0.0325 0.1904
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Loa Loa (eye worm) hypothetical protein 0.0046 0.1706 0.2123
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Echinococcus granulosus dna polymerase eta 0.0046 0.1706 0.1428
Giardia lamblia DINP protein human, muc B family 0.002 0.0325 0.5
Mycobacterium tuberculosis Toxin MazF2 0.0138 0.6513 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Leishmania major DNA polymerase eta, putative 0.0033 0.0985 0.4775
Mycobacterium tuberculosis Possible toxin MazF5 0.0138 0.6513 1
Schistosoma mansoni DNA polymerase eta 0.0046 0.1706 0.1428
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0325 0.1904
Mycobacterium tuberculosis Conserved protein 0.0138 0.6513 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.0985 0.4775
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0325 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0325 0.1904
Mycobacterium tuberculosis Toxin MazF6 0.0138 0.6513 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 12.9953 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 18.526 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) 25.1189 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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