Detailed information for compound 1376733

Basic information

Technical information
  • TDR Targets ID: 1376733
  • Name: N-cyclopropyl-2-[[2-(6,7-diethoxy-3,4-dihydro -1H-isoquinolin-2-yl)acetyl]amino]benzamide
  • MW: 437.531 | Formula: C25H31N3O4
  • H donors: 2 H acceptors: 2 LogP: 3.75 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc2CN(CCc2cc1OCC)CC(=O)Nc1ccccc1C(=O)NC1CC1
  • InChi: 1S/C25H31N3O4/c1-3-31-22-13-17-11-12-28(15-18(17)14-23(22)32-4-2)16-24(29)27-21-8-6-5-7-20(21)25(30)26-19-9-10-19/h5-8,13-14,19H,3-4,9-12,15-16H2,1-2H3,(H,26,30)(H,27,29)
  • InChiKey: YSHMCYSDEUEHBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclopropyl-2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxoethyl]amino]benzamide
  • N-cyclopropyl-2-[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanoylamino]benzamide
  • T5600191

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0676 0.6716 1
Schistosoma mansoni hypothetical protein 0.0313 0.2904 0.4324
Onchocerca volvulus Cell death protein 3 homolog 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1768 0.2632
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0989 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0313 0.2904 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0989 1 1
Loa Loa (eye worm) hypothetical protein 0.0989 1 1
Loa Loa (eye worm) hypothetical protein 0.0676 0.6716 0.6716
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0313 0.2904 1
Loa Loa (eye worm) hypothetical protein 0.0313 0.2904 0.2904
Schistosoma mansoni hypothetical protein 0.0313 0.2904 0.4324
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0313 0.2904 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0313 0.2904 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0313 0.2904 0.2904
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0577 0.568 0.5
Echinococcus multilocularis GPCR, family 2 0.0313 0.2904 1
Schistosoma mansoni hypothetical protein 0.0313 0.2904 0.4324
Mycobacterium ulcerans proteasome PrcA 0.0577 0.568 0.5
Echinococcus granulosus geminin 0.0205 0.1768 0.6087
Loa Loa (eye worm) latrophilin receptor protein 2 0.0313 0.2904 0.2904
Brugia malayi Latrophilin receptor protein 2 0.0313 0.2904 0.2904
Onchocerca volvulus 0.0036 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1768 0.2632
Schistosoma mansoni hypothetical protein 0.0313 0.2904 0.4324
Brugia malayi latrophilin 2 splice variant baaae 0.0676 0.6716 0.6716
Echinococcus granulosus GPCR family 2 0.0313 0.2904 1
Echinococcus multilocularis geminin 0.0205 0.1768 0.6087
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.0577 0.568 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0058 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) 8.2753 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) 11.6891 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

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