Detailed information for compound 1548418

Basic information

Technical information
  • TDR Targets ID: 1548418
  • Name: 6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1- oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4- carboxamide
  • MW: 447.483 | Formula: C25H25N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(=O)C1C(c2cccnc2)N(C)C(=O)c2c1cc(OC)c(c2)OC
  • InChi: 1S/C25H25N3O5/c1-28-23(15-7-6-10-26-14-15)22(24(29)27-16-8-5-9-17(11-16)31-2)18-12-20(32-3)21(33-4)13-19(18)25(28)30/h5-14,22-23H,1-4H3,(H,27,29)
  • InChiKey: UWHFKZIYVWZHTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-(3-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide
  • 1-keto-6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-3-(3-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide
  • MLS000519819
  • SMR000130237

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0013 0.0027 0.0529
Onchocerca volvulus 0.0013 0.0027 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.051 1
Loa Loa (eye worm) aminopeptidase N 0.0013 0.0027 0.0529
Echinococcus multilocularis microtubule associated protein 2 0.0716 0.8491 0.8491
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0013 0.0027 0.0032
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0445 0.8724
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.051 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0013 0.0027 0.0032
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0053 0.103
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0053 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0445 0.0445
Toxoplasma gondii aminopeptidase N protein 0.0323 0.3756 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0013 0.0027 0.0529
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0013 0.0027 0.0027
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0445 0.8724
Leishmania major cytochrome p450-like protein 0.0015 0.0053 0.0529
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.051 0.0601
Schistosoma mansoni hypothetical protein 0.0176 0.199 0.2343
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.051 1
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.051 0.051
Brugia malayi TATA binding protein associated factor 0.0013 0.0027 0.0529
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0323 0.3756 1
Echinococcus granulosus microtubule associated protein 2 0.0716 0.8491 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0013 0.0027 0.0027
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0323 0.3756 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0013 0.0027 0.0032
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0445 0.0524
Loa Loa (eye worm) hypothetical protein 0.0013 0.0027 0.0529
Entamoeba histolytica aminopeptidase, putative 0.0013 0.0027 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0013 0.0027 0.0027
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0053 0.0529
Brugia malayi Cytochrome P450 family protein 0.0015 0.0053 0.103
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.051 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.051 1
Toxoplasma gondii aminopeptidase n, putative 0.0323 0.3756 1
Brugia malayi Peptidase family M1 containing protein 0.0013 0.0027 0.0529
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.051 0.051
Echinococcus multilocularis geminin 0.0176 0.199 0.199
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.051 0.0601
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0013 0.0027 0.0032
Echinococcus granulosus aminopeptidase N 0.0013 0.0027 0.0032
Loa Loa (eye worm) hypothetical protein 0.0011 0.0001 0.0022
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.051 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0445 0.0524
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0053 0.0529
Schistosoma mansoni aminopeptidase A (M01 family) 0.0013 0.0027 0.0032
Brugia malayi Peptidase family M1 containing protein 0.0013 0.0027 0.0529
Schistosoma mansoni microtubule-associated protein tau 0.0716 0.8491 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0445 0.0524
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0445 0.0445
Onchocerca volvulus 0.0013 0.0027 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0027 0.0529
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0013 0.0027 0.0027
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0013 0.0027 0.0032
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.051 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.051 1
Brugia malayi MAP kinase sur-1 0.0053 0.051 1
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0053 0.103
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0013 0.0027 0.0027
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0053 0.0529
Brugia malayi hypothetical protein 0.0013 0.0027 0.0529
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.051 1
Schistosoma mansoni hypothetical protein 0.0176 0.199 0.2343
Brugia malayi Cytochrome P450 family protein 0.0015 0.0053 0.103
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.051 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.051 1
Onchocerca volvulus 0.0013 0.0027 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0013 0.0027 0.0027
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0013 0.0027 0.0027
Echinococcus multilocularis aminopeptidase N 0.0013 0.0027 0.0027
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0445 0.0524
Toxoplasma gondii aminopeptidase N, putative 0.0323 0.3756 1
Brugia malayi Peptidase family M1 containing protein 0.0013 0.0027 0.0529
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0013 0.0027 0.0032
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0013 0.0027 0.0032
Echinococcus granulosus geminin 0.0176 0.199 0.2343
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0445 0.0524
Echinococcus granulosus leukotriene A 4 hydrolase 0.0013 0.0027 0.0032
Loa Loa (eye worm) hypothetical protein 0.0013 0.0027 0.0529
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.051 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0013 0.0027 0.0032
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.051 0.0601
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.051 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0013 0.0027 0.0032
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0053 0.103
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0013 0.0027 0.0032
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0013 0.0027 0.0529
Trypanosoma brucei protein kinase, putative 0.0053 0.051 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0013 0.0027 0.0529

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 5.8584 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) 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] 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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