Detailed information for compound 1269256

Basic information

Technical information
  • TDR Targets ID: 1269256
  • Name: N-[3-(methyl-(phenylmethyl)amino)propyl]-2-[( 4-propan-2-ylphenyl)amino]quinoline-4-carboxa mide
  • MW: 466.617 | Formula: C30H34N4O
  • H donors: 2 H acceptors: 2 LogP: 6.36 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1)CCCNC(=O)c1cc(Nc2ccc(cc2)C(C)C)nc2c1cccc2
  • InChi: 1S/C30H34N4O/c1-22(2)24-14-16-25(17-15-24)32-29-20-27(26-12-7-8-13-28(26)33-29)30(35)31-18-9-19-34(3)21-23-10-5-4-6-11-23/h4-8,10-17,20,22H,9,18-19,21H2,1-3H3,(H,31,35)(H,32,33)
  • InChiKey: BSXIZHLPFVZOHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-isopropylphenyl)amino]-N-[3-(methyl-(phenylmethyl)amino)propyl]quinoline-4-carboxamide
  • 2-[(4-isopropylphenyl)amino]-N-[3-(methyl-(phenylmethyl)amino)propyl]-4-quinolinecarboxamide
  • N-[3-(benzyl-methyl-amino)propyl]-2-[(4-isopropylphenyl)amino]cinchoninamide
  • K788-6352
  • NCGC00140342-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus BC026374 protein S09 family 0.152 0.1675 0.1675
Schistosoma mansoni BC026374 protein (S09 family) 0.152 0.1675 0.1663
Brugia malayi Carboxylesterase family protein 0.152 0.1675 0.1674
Onchocerca volvulus 0.152 0.1675 1
Plasmodium vivax aspartyl protease, putative 0.0038 0.0025 0.1749
Brugia malayi hypothetical protein 0.0038 0.0025 0.0023
Plasmodium vivax aspartyl protease, putative 0.0038 0.0025 0.1749
Brugia malayi Eukaryotic aspartyl protease family protein 0.0038 0.0025 0.0023
Echinococcus granulosus family S9 non peptidase ue S09 family 0.152 0.1675 0.1675
Loa Loa (eye worm) hypothetical protein 0.0033 0.0019 0.0019
Loa Loa (eye worm) carboxylesterase 0.152 0.1675 0.1675
Echinococcus multilocularis thioredoxin glutathione reductase 0.0084 0.0076 0.0076
Plasmodium falciparum glutathione reductase 0.0084 0.0076 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.152 0.1675 0.1675
Loa Loa (eye worm) hypothetical protein 0.8995 1 1
Loa Loa (eye worm) aspartyl protease 6 0.0038 0.0025 0.0025
Echinococcus granulosus microtubule associated protein 2 0.0833 0.0911 0.0911
Echinococcus multilocularis acetylcholinesterase 0.8995 1 1
Loa Loa (eye worm) hypothetical protein 0.152 0.1675 0.1675
Echinococcus multilocularis carboxylesterase 5A 0.8995 1 1
Brugia malayi glutathione reductase 0.0084 0.0076 0.0074
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0002 0.0002
Brugia malayi hypothetical protein 0.152 0.1675 0.1674
Plasmodium vivax aspartyl proteinase, putative 0.0038 0.0025 0.1749
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0015 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0021 0.0006 0.0004
Trypanosoma cruzi trypanothione reductase, putative 0.0084 0.0076 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.152 0.1675 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.0015 0.0015
Plasmodium falciparum plasmepsin I 0.0038 0.0025 0.1749
Echinococcus multilocularis para nitrobenzyl esterase 0.152 0.1675 0.1675
Loa Loa (eye worm) hypothetical protein 0.152 0.1675 0.1675
Loa Loa (eye worm) hypothetical protein 0.0038 0.0025 0.0025
Plasmodium vivax plasmepsin IV, putative 0.0038 0.0025 0.1749
Plasmodium falciparum plasmepsin VIII, putative 0.0038 0.0025 0.1749
Echinococcus multilocularis musashi 0.0033 0.0019 0.0019
Plasmodium falciparum plasmepsin III 0.0038 0.0025 0.1749
Loa Loa (eye worm) hypothetical protein 0.0038 0.0025 0.0025
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.0015 0.0015
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.0015 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0038 0.0025 0.0011
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0038 0.0025 0.1749
Brugia malayi Thioredoxin reductase 0.0084 0.0076 0.0074
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0038 0.0025 0.0025
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.152 0.1675 1
Echinococcus granulosus lamin 0.0033 0.0019 0.0019
Treponema pallidum NADH oxidase 0.0029 0.0015 0.5
Echinococcus granulosus neuroligin 0.152 0.1675 0.1675
Brugia malayi aspartic protease BmAsp-2, identical 0.0038 0.0025 0.0023
Plasmodium falciparum plasmepsin IX 0.0038 0.0025 0.1749
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0038 0.0025 0.1749
Plasmodium falciparum thioredoxin reductase 0.0084 0.0076 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0959 0.105 0.1037
Loa Loa (eye worm) thioredoxin reductase 0.0084 0.0076 0.0076
Onchocerca volvulus 0.152 0.1675 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0038 0.0025 0.0025
Toxoplasma gondii aspartyl protease 0.0038 0.0025 0.1749
Plasmodium falciparum plasmepsin IV 0.0038 0.0025 0.1749
Loa Loa (eye worm) glutathione reductase 0.0084 0.0076 0.0076
Mycobacterium tuberculosis Carboxylesterase LipT 0.152 0.1675 1
Plasmodium falciparum plasmepsin VII 0.0038 0.0025 0.1749
Plasmodium vivax aspartyl proteinase, putative 0.0038 0.0025 0.1749
Onchocerca volvulus 0.152 0.1675 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.8995 1 1
Echinococcus granulosus acetylcholinesterase 0.8995 1 1
Schistosoma mansoni gliotactin 0.152 0.1675 0.1663
Echinococcus granulosus intermediate filament protein 0.0033 0.0019 0.0019
Echinococcus granulosus acetylcholinesterase 0.8995 1 1
Brugia malayi hypothetical protein 0.0038 0.0025 0.0023
Mycobacterium ulcerans carboxylesterase, LipT 0.152 0.1675 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0015 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Echinococcus granulosus lamin dm0 0.0033 0.0019 0.0019
Echinococcus multilocularis neuroligin 0.152 0.1675 0.1675
Brugia malayi Carboxylesterase family protein 0.8995 1 1
Loa Loa (eye worm) carboxylesterase 0.152 0.1675 0.1675
Loa Loa (eye worm) acetylcholinesterase 1 0.8995 1 1
Loa Loa (eye worm) hypothetical protein 0.152 0.1675 0.1675
Onchocerca volvulus 0.152 0.1675 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0038 0.0025 0.0064
Plasmodium falciparum plasmepsin X 0.0038 0.0025 0.1749
Echinococcus granulosus thioredoxin glutathione reductase 0.0084 0.0076 0.0076
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0038 0.0025 0.0025
Echinococcus multilocularis lamin 0.0033 0.0019 0.0019
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0084 0.0076 0.0366
Brugia malayi intermediate filament protein 0.0033 0.0019 0.0017
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0029 0.0015 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0019 0.0019
Trichomonas vaginalis spcc417.12 protein, putative 0.152 0.1675 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.152 0.1675 0.1675
Loa Loa (eye worm) hypothetical protein 0.152 0.1675 0.1675
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.0911 0.0911
Brugia malayi aspartic protease BmAsp-1, identical 0.0038 0.0025 0.0023
Plasmodium falciparum plasmepsin VI 0.0038 0.0025 0.1749
Loa Loa (eye worm) carboxylesterase 0.8995 1 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0019 0.0004
Trypanosoma brucei trypanothione reductase 0.0084 0.0076 1
Leishmania major trypanothione reductase 0.0084 0.0076 1
Schistosoma mansoni acetylcholinesterase 0.152 0.1675 0.1663
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.152 0.1675 0.1663
Echinococcus granulosus carboxylesterase 5A 0.8995 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.152 0.1675 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0025 0.0025
Brugia malayi Pepsin A precursor 0.0038 0.0025 0.0023
Loa Loa (eye worm) hypothetical protein 0.152 0.1675 0.1675
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.0911 0.0897
Brugia malayi Carboxylesterase family protein 0.152 0.1675 0.1674
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.0015 0.5
Toxoplasma gondii aspartyl protease ASP3 0.0038 0.0025 0.1749
Echinococcus multilocularis acetylcholinesterase 0.8995 1 1
Onchocerca volvulus 0.0038 0.0025 0.004
Plasmodium vivax aspartyl protease, putative 0.0038 0.0025 0.1749
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Plasmodium falciparum plasmepsin V 0.0038 0.0025 0.1749
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.152 0.1675 0.1663
Onchocerca volvulus 0.152 0.1675 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.152 0.1675 0.1663
Schistosoma mansoni lamin 0.0033 0.0019 0.0004
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0038 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.152 0.1675 0.1675
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Schistosoma mansoni lamin 0.0033 0.0019 0.0004
Plasmodium vivax plasmepsin V, putative 0.0038 0.0025 0.1749
Brugia malayi Carboxylesterase family protein 0.152 0.1675 0.1674
Schistosoma mansoni cathepsin D (A01 family) 0.0038 0.0025 0.0011
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.0015 0.0013
Echinococcus multilocularis lamin dm0 0.0033 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.8995 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Brugia malayi Carboxylesterase family protein 0.152 0.1675 0.1674
Loa Loa (eye worm) hypothetical protein 0.152 0.1675 0.1675
Toxoplasma gondii aspartyl protease ASP1 0.0038 0.0025 0.1749
Plasmodium vivax thioredoxin reductase, putative 0.0084 0.0076 1
Echinococcus granulosus para nitrobenzyl esterase 0.152 0.1675 0.1675
Plasmodium falciparum plasmepsin II 0.0038 0.0025 0.1749
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.152 0.1675 0.1663
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0021 0.0006 0.0004
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0038 0.0025 0.0011
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0019 0.0019
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0019 0.0017
Loa Loa (eye worm) hypothetical protein 0.0032 0.0018 0.0018
Onchocerca volvulus 0.0038 0.0025 0.004
Toxoplasma gondii thioredoxin reductase 0.0084 0.0076 1
Plasmodium vivax glutathione reductase, putative 0.0084 0.0076 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.