Detailed information for compound 1228235

Basic information

Technical information
  • TDR Targets ID: 1228235
  • Name: (3S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxop ropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3- carboxamide
  • MW: 327.378 | Formula: C18H21N3O3
  • H donors: 3 H acceptors: 2 LogP: 1.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](C(=O)NCc1ccco1)NC(=O)[C@H]1NCc2c(C1)cccc2
  • InChi: 1S/C18H21N3O3/c1-12(17(22)20-11-15-7-4-8-24-15)21-18(23)16-9-13-5-2-3-6-14(13)10-19-16/h2-8,12,16,19H,9-11H2,1H3,(H,20,22)(H,21,23)/t12-,16+/m1/s1
  • InChiKey: FMSVNJWEDDJFCV-WBMJQRKESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-N-[(1R)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
  • (3S)-N-[(1R)-2-(2-furylmethylamino)-1-methyl-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
  • (3S)-N-[(1R)-2-(2-furylmethylamino)-2-keto-1-methyl-ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
  • (3S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxo-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Schistosoma mansoni microtubule-associated protein tau 0.0669 0.8 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0074 0.0134
Plasmodium vivax SET domain protein, putative 0.0031 0.0028 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0284 0.0511
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0472 0.5546 0.5546
Loa Loa (eye worm) hypothetical protein 0.0051 0.0284 0.0511
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0138 0.0173
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.3185 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0082 0.0148
Giardia lamblia Fructose-bisphosphate aldolase 0.0283 0.3185 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0028 0.0051
Toxoplasma gondii fructose-bisphospatase II 0.0472 0.5546 1
Brugia malayi Pre-SET motif family protein 0.0213 0.2304 0.4155
Leishmania major 0.0472 0.5546 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Schistosoma mansoni hypothetical protein 0.0205 0.2204 0.2755
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0376 0.0678
Onchocerca volvulus 0.0031 0.0028 0.0106
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0252 0.0455
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0074 0.0093
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0074 0.0093
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0382 0.0689
Schistosoma mansoni hypothetical protein 0.0205 0.2204 0.2755
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.1375 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0472 0.5546 0.6932
Toxoplasma gondii fructose-bisphospatase I 0.0176 0.1841 0.3319
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0472 0.5546 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0382 0.0382
Onchocerca volvulus 0.0242 0.2671 1
Treponema pallidum fructose-bisphosphate aldolase 0.0283 0.3185 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0803 0.0803
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0074 0.0074
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0028 0.0035
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0082 0.0148
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0028 0.0035
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0028 0.0035
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0028 0.0028
Echinococcus granulosus microtubule associated protein 2 0.0669 0.8 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0472 0.5546 0.6932
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.3185 0.5
Schistosoma mansoni jumonji domain containing protein 0.0073 0.0565 0.0707
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0472 0.5546 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0472 0.5546 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0382 0.0478
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0472 0.5546 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0176 0.1841 0.3319
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0014 0.0018
Loa Loa (eye worm) hypothetical protein 0.0031 0.0028 0.0051
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0028 0.0035
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0382 0.0478
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0382 0.0478
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0028 0.0028
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.2304 0.4155
Brugia malayi Pre-SET motif family protein 0.0031 0.0028 0.0051
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0074 0.0093
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0028 0.0035
Brugia malayi fructose-1,6-bisphosphatase 0.0472 0.5546 1
Echinococcus granulosus geminin 0.0205 0.2204 0.2755
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0284 0.0511
Brugia malayi jmjC domain containing protein 0.0034 0.0074 0.0134
Echinococcus multilocularis geminin 0.0205 0.2204 0.2204
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0803 0.1004
Plasmodium falciparum phd finger protein, putative 0.0028 0 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Echinococcus multilocularis microtubule associated protein 2 0.0669 0.8 0.8
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0138 0.0138
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.3185 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.1375 1
Schistosoma mansoni hypothetical protein 0.0035 0.0082 0.0103
Brugia malayi jmjC domain containing protein 0.0093 0.0803 0.1448
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0284 0.0511
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.1375 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1095 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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