Detailed information for compound 1397672

Basic information

Technical information
  • TDR Targets ID: 1397672
  • Name: CMLDBU00004662
  • MW: 404.505 | Formula: C24H28N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nc2CCN(Cc2c2c1C[C@H](C)OC2)C(=O)Nc1cccc(c1)C#N
  • InChi: 1S/C24H28N4O2/c1-3-4-8-22-19-11-16(2)30-15-21(19)20-14-28(10-9-23(20)27-22)24(29)26-18-7-5-6-17(12-18)13-25/h5-7,12,16H,3-4,8-11,14-15H2,1-2H3,(H,26,29)/t16-/m0/s1
  • InChiKey: PMHWGZSLQHQEOV-INIZCTEOSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • NCGC00162912-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus cytoplasmic 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
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical 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 japonicum ko:K07611 lamin, putative 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis 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
Onchocerca volvulus 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni DNA helicase recq1 0.0019 0.1545 0.1495
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.1545 0.5359
Loa Loa (eye worm) hypothetical protein 0.0015 0.0882 0.2315
Echinococcus granulosus intermediate filament protein 0.0033 0.3615 0.2925
Onchocerca volvulus 0.0033 0.3615 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1545 0.1262
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.1545 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.3615 0.3577
Echinococcus multilocularis musashi 0.0033 0.3615 0.2925
Echinococcus granulosus lamin dm0 0.0033 0.3615 0.2925
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0059 0.5
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.1545 0.0631
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0028 0.2833 0.1523
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0028 0.2833 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3615 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0028 0.2833 1
Schistosoma mansoni lamin 0.0033 0.3615 0.3577
Loa Loa (eye worm) hypothetical protein 0.0015 0.0882 0.2315
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0028 0.2833 1
Entamoeba histolytica recQ family helicase, putative 0.0019 0.1545 0.5455
Giardia lamblia Rrm3p helicase 0.0028 0.2833 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.0032 0.3522 0.9738
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.1545 0.0631
Echinococcus multilocularis lamin 0.0033 0.3615 0.2925
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0028 0.2833 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1545 0.1545
Brugia malayi intermediate filament protein 0.0033 0.3615 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0028 0.2833 1
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.1545 0.1262
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.1246 0.3339
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0059 0.0059
Schistosoma mansoni hypothetical protein 0.0028 0.2833 0.279
Entamoeba histolytica hypothetical protein, conserved 0.0028 0.2833 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0028 0.2833 0.1523
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0028 0.2833 1
Schistosoma mansoni DNA helicase recq5 0.0019 0.1545 0.1495
Echinococcus granulosus lamin 0.0033 0.3615 0.2925
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0028 0.2833 0.2058
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.1545 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.3615 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1545 0.1262
Loa Loa (eye worm) RecQ helicase 0.0019 0.1545 0.418
Entamoeba histolytica recQ family DNA helicase 0.001 0.0059 0.0208
Echinococcus granulosus bloom syndrome protein 0.0019 0.1545 0.0631
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3615 1
Schistosoma mansoni lamin 0.0033 0.3615 0.3577
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0028 0.2833 0.2058
Loa Loa (eye worm) hypothetical protein 0.0016 0.0976 0.2578
Loa Loa (eye worm) hypothetical protein 0.001 0.0059 0.0000000035153
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.1545 0.418
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3615 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0059 1
Echinococcus multilocularis lamin dm0 0.0033 0.3615 0.2925
Loa Loa (eye worm) hypothetical protein 0.0019 0.1545 0.418
Onchocerca volvulus 0.0033 0.3615 0.5
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.1545 0.0631
Echinococcus multilocularis bloom syndrome protein 0.0019 0.1545 0.0631
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.1545 0.0631
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.2833 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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