Detailed information for compound 1446667

Basic information

Technical information
  • TDR Targets ID: 1446667
  • Name: (2R)-3-cyclohexyl-N-[(2R)-1-methylamino-3-phe nylpropan-2-yl]-N'-(3-phenylpropyl)propane-1, 2-diamine
  • MW: 421.661 | Formula: C28H43N3
  • H donors: 3 H acceptors: 0 LogP: 6.44 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC[C@@H](Cc1ccccc1)NC[C@@H](CC1CCCCC1)NCCCc1ccccc1
  • InChi: 1S/C28H43N3/c1-29-22-27(20-25-14-7-3-8-15-25)31-23-28(21-26-16-9-4-10-17-26)30-19-11-18-24-12-5-2-6-13-24/h2-3,5-8,12-15,26-31H,4,9-11,16-23H2,1H3/t27-,28-/m1/s1
  • InChiKey: OXFYWPFKKIAGTJ-VSGBNLITSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R)-3-cyclohexyl-N-[(1R)-1-(methylaminomethyl)-2-phenyl-ethyl]-N'-(3-phenylpropyl)propane-1,2-diamine
  • (2R)-3-cyclohexyl-N-[(1R)-1-(methylaminomethyl)-2-phenylethyl]-N'-(3-phenylpropyl)propane-1,2-diamine
  • [(1R)-1-[[[(1R)-1-(benzyl)-2-methylamino-ethyl]amino]methyl]-2-cyclohexyl-ethyl]-(3-phenylpropyl)amine
  • (2R)-3-cyclohexyl-N-[(2R)-1-methylamino-3-phenyl-propan-2-yl]-N'-(3-phenylpropyl)propane-1,2-diamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.5506 0.7025
Entamoeba histolytica hypothetical protein 0.0037 0.4098 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus granulosus cpg binding protein 0.0039 0.4274 0.5423
Schistosoma mansoni thyroid hormone receptor 0.001 0.0367 0.029
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.4098 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.5506 0.7025
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.9123 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0367 0.034
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0367 0.029
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3135 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0367 0.029
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.4098 0.5193
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0367 0.034
Brugia malayi Bromodomain containing protein 0.004 0.4433 0.4221
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0367 0.034
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0367 0.034
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.1474 0.178
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.1474 0.1518
Echinococcus granulosus zinc finger protein 0.0022 0.2007 0.2473
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.1885 0.1737
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0367 0.034
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0367 0.029
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis cpg binding protein 0.0039 0.4274 0.5423
Brugia malayi F/Y-rich N-terminus family protein 0.0013 0.0655 0.03
Schistosoma mansoni hypothetical protein 0.0014 0.0805 0.0776
Echinococcus multilocularis zinc finger protein 0.0022 0.2007 0.2473
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.2435 0.303
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0805 0.091
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0367 0.029
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.7182 0.7075
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.4091 0.5184
Brugia malayi hypothetical protein 0.0037 0.4098 0.3873
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.5506 0.5989
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.7794 1
Entamoeba histolytica hypothetical protein 0.0037 0.4098 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0068 0.8373 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.1457 0.1247
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.1368 0.1401
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3135 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0367 0.034
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0367 0.029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.5506 0.5989
Entamoeba histolytica hypothetical protein 0.0037 0.4098 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3135 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3135 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.1474 0.178
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.7794 1
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0367 0.034
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.7182 0.9205
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.7182 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.4443 0.4663
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.1368 0.1401
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0367 0.029
Loa Loa (eye worm) hypothetical protein 0.0046 0.5334 0.5682
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.5506 0.5879
Schistosoma mansoni cpg binding protein 0.0039 0.4274 0.4623
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0367 0.034
Schistosoma mansoni nuclear hormone receptor 0.001 0.0367 0.029
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0367 0.034
Schistosoma mansoni coup transcription factor 0.001 0.0367 0.029
Schistosoma mansoni zinc finger protein 0.0022 0.2007 0.2109
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0367 0.034
Schistosoma mansoni thyroid hormone receptor 0.001 0.0367 0.029
Schistosoma mansoni zinc finger protein 0.0016 0.1115 0.112
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0367 0.034
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Brugia malayi PHD-finger family protein 0.0028 0.2776 0.2501
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3135 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0399 0.0382
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0367 0.034
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.4098 0.5193
Echinococcus granulosus FTZ F1 alpha 0.001 0.0367 0.034
Schistosoma mansoni hypothetical protein 0.0016 0.1115 0.112
Trichomonas vaginalis helicase, putative 0.0008 0 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.4091 0.5184
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0367 0.029
Schistosoma mansoni bromodomain containing protein 0.0068 0.831 0.9099
Onchocerca volvulus 0.0035 0.3724 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.7182 0.5
Schistosoma mansoni hypothetical protein 0.0021 0.1885 0.1973
Schistosoma mansoni hypothetical protein 0.0037 0.4098 0.4427
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0367 0.034
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.1368 0.1643
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3724 0.3841
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0399 0.0037
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.1474 0.1518
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0367 0.029
Loa Loa (eye worm) hypothetical protein 0.003 0.3135 0.3167
Schistosoma mansoni cpg binding protein 0.0039 0.4274 0.4623
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.006 0.7182 0.7848
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0367 0.034
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.3724 0.4013
Brugia malayi hypothetical protein 0.003 0.3135 0.2874
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.5506 0.5335
Loa Loa (eye worm) hypothetical protein 0.0042 0.4784 0.5053
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.006 0.7182 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.1368 0.1643
Loa Loa (eye worm) hypothetical protein 0.0018 0.1474 0.1266
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.2435 0.303
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.4098 0.4427
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.006 0.7182 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0367 0.034
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0399 0.0382
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.5506 0.7025
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0367 0.034
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3135 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.2435 0.2583
Loa Loa (eye worm) hypothetical protein 0.0073 0.9109 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.7182 0.9205
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.5506 0.7025
Leishmania major hypothetical protein, conserved 0.003 0.3135 0.3329
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0805 0.091
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0367 0.034
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.5506 0.5989
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0367 0.029
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.6626 0.716
Brugia malayi hypothetical protein 0.002 0.1637 0.1319
Brugia malayi CXXC zinc finger family protein 0.0035 0.3724 0.3485

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.532 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compounds Cytotoxic to RAS-Dependent BJ-TERT-LT-ST Fibroblast. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1554, AID1674] ChEMBL. No reference
EC50 (functional) = 4.998 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 5.133 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to BJeLR RAS-Dependent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 5.717 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compounds Cytotoxic to BJ-TERT-LT-ST RAS-Independent Fibroblast. (Class of assay: confirmatory) [Related pubchem assays: 1674 (Project Summary), 1554 (Primary HTS)] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 1.6511 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) 2.2387 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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