Detailed information for compound 1443350

Basic information

Technical information
  • TDR Targets ID: 1443350
  • Name: (2R,5R)-N-[(4-dimethylaminophenyl)methyl]-1,2 -dimethyl-5-(phenylmethyl)-5H-pyrrole-2-carbo xamide
  • MW: 363.496 | Formula: C23H29N3O
  • H donors: 1 H acceptors: 1 LogP: 3.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1ccc(cc1)CNC(=O)[C@@]1(C)C=C[C@H](N1C)Cc1ccccc1)C
  • InChi: 1S/C23H29N3O/c1-23(15-14-21(26(23)4)16-18-8-6-5-7-9-18)22(27)24-17-19-10-12-20(13-11-19)25(2)3/h5-15,21H,16-17H2,1-4H3,(H,24,27)/t21-,23+/m0/s1
  • InChiKey: VIATVYBFMKBMPA-JTHBVZDNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,5R)-5-(benzyl)-N-(4-dimethylaminobenzyl)-1,2-dimethyl-3-pyrroline-2-carboxamide
  • CMLD4_000570
  • NCGC00092267-01
  • UPCMLD08ADHK001168
  • SDCCGMLS-0091628.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
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 mansoni 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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
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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0004 0.0104
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0029 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0077 0.045
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.0004 0.0081
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0004 0.0026
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0025 0.0146
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0004 0.0026
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0134 0.0424 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0004 0.0026
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0074 0.1358
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.2527 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.0004 0.0081
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0004 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0004 0.0026
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.0004 0.0081
Schistosoma mansoni ATP-citrate synthase 0.0125 0.0386 0.7112
Schistosoma mansoni retinoic acid receptor RXR 0.003 0.0004 0.0081
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0083 0.0491
Onchocerca volvulus 0.0035 0.0025 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0004 0.0081
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.003 0.0004 0.0081
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0004 0.0026
Trypanosoma brucei carbonic anhydrase-like protein 0.0029 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0004 0.0026
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.003 0.0004 0.0104
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0543 1
Plasmodium falciparum carbonic anhydrase 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0083 0.0491
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0004 0.0026
Brugia malayi steroid hormone receptor 0.003 0.0004 0.0026
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.0004 0.0081
Echinococcus granulosus FTZ F1 alpha 0.003 0.0004 0.0104
Loa Loa (eye worm) hypothetical protein 0.0034 0.0021 0.0123
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0179 0.0155
Echinococcus multilocularis ecdysone induced protein 78C 0.003 0.0004 0.0081
Echinococcus granulosus ecdysone induced protein 78C 0.003 0.0004 0.0104
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0004 0.0026
Brugia malayi nuclear hormone receptor 0.003 0.0004 0.0026
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0021 0.0123
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.003 0.0004 0.0081
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0004 0.0104
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0004 0.0026
Brugia malayi hypothetical protein 0.0158 0.0517 0.3038
Schistosoma mansoni hypothetical protein 0.0034 0.0021 0.0385
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0453 0.17 1
Brugia malayi Cytochrome P450 family protein 0.0048 0.0077 0.045
Brugia malayi ecdysteroid receptor 0.003 0.0004 0.0026
Brugia malayi hypoxia-induced factor 1 0.0145 0.0468 0.275
Brugia malayi ATP-citrate synthase 0.0142 0.0456 0.268
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0179 1
Brugia malayi nuclear receptor NHR-88 0.003 0.0004 0.0026
Echinococcus granulosus single minded 2 0.0035 0.0025 0.0585
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.0004 0.0081
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0004 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0004 0.0026
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0004 0.0081
Brugia malayi follicle stimulating hormone receptor 0.0453 0.17 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.0543 1
Brugia malayi PAS domain containing protein 0.0047 0.0074 0.0433
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.003 0.0004 0.0104
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.003 0.0004 0.0081
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.003 0.0004 0.0081
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0179 0.33
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0004 0.0026
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0179 0.4225
Mycobacterium tuberculosis Probable oxidoreductase 0.0375 0.1385 0.1228
Schistosoma mansoni single-minded 0.0047 0.0074 0.1358
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0134 0.0424 0.781
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0083 0.0491
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0025 0.0457
Loa Loa (eye worm) hypoxia-induced factor 1 0.0145 0.0468 0.275
Echinococcus granulosus retinoic acid receptor rxr beta a 0.003 0.0004 0.0104
Echinococcus multilocularis FTZ F1 alpha 0.003 0.0004 0.0081
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0179 0.0155
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.003 0.0004 0.0081
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0004 0.0026
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0004 0.0026
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.003 0.0004 0.0104
Toxoplasma gondii ATP-citrate lyase, putative 0.0142 0.0456 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.003 0.0004 0.0104
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Schistosoma mansoni coup transcription factor 0.003 0.0004 0.0081
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0029 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0004 0.0081
Schistosoma mansoni nuclear hormone receptor 0.003 0.0004 0.0081
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0083 0.0491
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0004 0.0026
Schistosoma mansoni hypothetical protein 0.0134 0.0424 0.781
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.0004 0.0081
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0179 0.3928
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0004 0.0026
Schistosoma mansoni thyroid hormone receptor 0.0164 0.0543 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0179 0.0155
Loa Loa (eye worm) hypothetical protein 0.0158 0.0517 0.3038
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0179 0.33
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0004 0.0026
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0179 0.33
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0004 0.0026
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0004 0.0026
Mycobacterium ulcerans short chain dehydrogenase 0.0375 0.1385 0.1363
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0004 0.0026
Loa Loa (eye worm) hypothetical protein 0.003 0.0004 0.0026
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0004 0.0026
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0004 0.0026
Loa Loa (eye worm) ATP-citrate synthase 0.0142 0.0456 0.268
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0004 0.0026
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.2527 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 19.9526 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 (binding) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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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