Detailed information for compound 1709115

Basic information

Technical information
  • TDR Targets ID: 1709115
  • Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoeth yl] 2-methylaminobenzoate
  • MW: 324.374 | Formula: C19H20N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ccccc1C(=O)OCC(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C19H20N2O3/c1-20-17-9-5-4-8-16(17)19(23)24-13-18(22)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,20H,10-13H2,1H3
  • InChiKey: WZZOAMQNYRIVJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-methylaminobenzoate
  • 2-methylaminobenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester
  • 2-methylaminobenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester
  • ZINC03321271
  • T0516-4094

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

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
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.5 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.5 0.5
Giardia lamblia Replication factor C, subunit 1 0.0012 0.5 0.5
Schistosoma mansoni topbp1 0.0012 0.5 0.5
Treponema pallidum DNA ligase (lig) 0.0012 0.5 0.5
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.5 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.5 0.5
Schistosoma mansoni chromosome transmission fidelity factor 0.0012 0.5 0.5
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0012 0.5 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0.5 0.5
Chlamydia trachomatis DNA ligase 0.0012 0.5 0.5
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0012 0.5 0.5
Echinococcus multilocularis nibrin 0.0012 0.5 0.5
Toxoplasma gondii ATPase, AAA family protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.5 0.5
Brugia malayi Pax transcription activation domain interacting protein 0.0012 0.5 0.5
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0.5 0.5
Echinococcus multilocularis replication factor c subunit 1 0.0012 0.5 0.5
Brugia malayi topoisomerase 0.0012 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi hypothetical protein 0.0012 0.5 0.5
Schistosoma mansoni DNA ligase IV 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.5 0.5
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0.5 0.5
Echinococcus granulosus nibrin 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Entamoeba histolytica hypothetical protein 0.0012 0.5 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.5 0.5
Trypanosoma cruzi FHA domain containing protein, putative 0.0012 0.5 0.5
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0012 0.5 0.5
Onchocerca volvulus 0.0012 0.5 0.5
Schistosoma mansoni topbp1 0.0012 0.5 0.5
Brugia malayi DKFZp564C0469 protein 0.0012 0.5 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.5 0.5
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.5 0.5
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0.5 0.5
Trichomonas vaginalis replication factor C large subunit, putative 0.0012 0.5 0.5
Echinococcus granulosus replication factor c subunit 1 0.0012 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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.

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