Detailed information for compound 1457032

Basic information

Technical information
  • TDR Targets ID: 1457032
  • Name: MLS000772001
  • MW: 392.451 | Formula: C22H24N4O3
  • H donors: 1 H acceptors: 4 LogP: 2.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCn1cc(c2c1cccc2)C(=O)CN1C(=O)NC2(C1=O)CCC(CC2)C
  • InChi: 1S/C22H24N4O3/c1-15-7-9-22(10-8-15)20(28)26(21(29)24-22)14-19(27)17-13-25(12-4-11-23)18-6-3-2-5-16(17)18/h2-3,5-6,13,15H,4,7-10,12,14H2,1H3,(H,24,29)
  • InChiKey: AEEXDVWVZHWXIP-UHFFFAOYSA-N  

Network

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Synonyms

  • T5320739
  • SMR000376599
  • ZINC04469304

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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 mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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
Schistosoma japonicum Retinal dehydrogenase 1, putative 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638

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 acetyl-CoA C-acetyltransferase 0.0027 0.0535 0.0679
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7424 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3391 0.3541
Loa Loa (eye worm) hypothetical protein 0.0041 0.2617 0.2684
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0535 0.0721
Loa Loa (eye worm) hypothetical protein 0.0085 0.9228 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7424 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.3975
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7424 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.7886 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7424 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.4163 0.4395
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7424 0.9414
Schistosoma mansoni hypothetical protein 0.0025 0.0191 0.0242
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7424 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.5463 0.5833
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.724 0.9752
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7424 0.9414
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5463 0.4979
Brugia malayi Bromodomain containing protein 0.0046 0.3378 0.2673
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7424 1
Schistosoma mansoni hypothetical protein 0.0041 0.2617 0.3318
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.724 0.9752
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.3975
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5463 0.5833
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0535 0.0721
Loa Loa (eye worm) hypothetical protein 0.0049 0.3818 0.4014
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7424 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5463 0.4979
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2617 0.183
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7424 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2332 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) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 7.0795 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
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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