Detailed information for compound 1467570

Basic information

Technical information
  • TDR Targets ID: 1467570
  • Name: N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamin e
  • MW: 165.235 | Formula: C9H15N3
  • H donors: 1 H acceptors: 1 LogP: 1.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNc1ccccn1)C
  • InChi: 1S/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11)
  • InChiKey: PBPMFHCGVZTYHV-UHFFFAOYSA-N  

Network

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Synonyms

  • N,N-dimethyl-N'-(2-pyridyl)ethane-1,2-diamine
  • dimethyl-[2-(2-pyridylamino)ethyl]amine
  • N,N-dimethyl-N'-pyridin-2-yl-ethane-1,2-diamine
  • 23826-72-4
  • N1,N1-dimethyl-N2-(2-pyridinyl)-1,2-ethanediamine
  • NCIStruc2_000209
  • NCIStruc1_000247
  • 1,2-Ethanediamine, N,N-dimethyl-N'-2-pyridinyl- (9CI)
  • 2-(2-(Dimethylamino)ethylamino)pyridine
  • 2-(2-Pyridylamino)ethyldimethylamine
  • 4-22-00-03923 (Beilstein Handbook Reference)
  • BRN 0132314
  • EINECS 245-898-7
  • NSC 30154
  • Pyridine, 2-((2-(dimethylamino)ethyl)amino)-
  • Pyridine, 2-(2-(dimethylamino)ethylamino)-
  • NCI60_002532
  • NCI30154
  • NCGC00013368
  • NSC-30154
  • 1,2-Ethanediamine, N,N-dimethyl-N'-2-pyridinyl-
  • NSC30154
  • Pyridine, 2-[[(2-(dimethylamino)ethyl]amino]-
  • Pyridine, 2-[[2-(dimethylamino)ethyl]amino]-
  • R.518

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum thioredoxin reductase 0.0046 0.0597 1
Brugia malayi MH2 domain containing protein 0.0116 0.1736 1
Mycobacterium tuberculosis Probable reductase 0.0105 0.1554 0.2056
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1736 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.027 0.281
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0597 0.2019
Trypanosoma cruzi DNA polymerase eta, putative 0.0036 0.0441 0.489
Trypanosoma brucei unspecified product 0.0037 0.0459 0.511
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0108 0.0846
Giardia lamblia DINP protein human, muc B family 0.0037 0.0459 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0036 0.0441 0.1506
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.1744 0.0341
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.0108 0.1248
Mycobacterium ulcerans DNA polymerase IV 0.0037 0.0459 0.0422
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0108 0.0846
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.0459 0.511
Leishmania major DNA polymerase eta, putative 0.0062 0.0862 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0037 0.0459 0.0499
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.027 0.281
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.1744 0.2327
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0176 0.2711 0.2072
Schistosoma mansoni terminal deoxycytidyl transferase 0.0037 0.0459 0.169
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.1554 0.2056
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0037 0.0459 0.169
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0597 0.2019
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.0459 0.511
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0624 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0037 0.0459 0.0422
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.1554 0.2056
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0108 0.0846
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0597 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.0108 0.0846
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0108 0.0846
Schistosoma mansoni hypothetical protein 0.0165 0.2527 1
Schistosoma mansoni hypothetical protein 0.0165 0.2527 1
Trypanosoma brucei trypanothione reductase 0.0046 0.0597 0.6778
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0108 0.236
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0108 0.007
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0459 0.511
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0294 0.1503
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.1744 0.2327
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0459 0.511
Brugia malayi Thioredoxin reductase 0.0046 0.0597 0.3287
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Brugia malayi ImpB/MucB/SamB family protein 0.0062 0.0862 0.485
Echinococcus multilocularis dna polymerase eta 0.0062 0.0862 0.3115
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.1554 0.2056
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.004 0.0005
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Plasmodium falciparum thioredoxin reductase 0.0016 0.0108 0.1248
Echinococcus multilocularis dna polymerase kappa 0.0037 0.0459 0.1451
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.1744 0.2327
Leishmania major DNA polymerase eta, putative 0.0036 0.0441 0.489
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.1554 0.2056
Trypanosoma cruzi DNA polymerase eta, putative 0.0062 0.0862 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0448 0.7138 1
Echinococcus granulosus dna polymerase kappa 0.0037 0.0459 0.1451
Loa Loa (eye worm) glutathione reductase 0.0046 0.0597 0.3287
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.027 0.281
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Echinococcus granulosus geminin 0.0165 0.2527 1
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0108 0.0261
Trichomonas vaginalis DNA polymerase eta, putative 0.0037 0.0459 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.0108 0.0846
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0016 0.0108 0.1248
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0176 0.2711 0.2683
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0176 0.2711 0.2631
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0448 0.7138 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0108 0.1655
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Entamoeba histolytica deoxycytidyl transferase, putative 0.0037 0.0459 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0459 0.511
Echinococcus granulosus dna polymerase eta 0.0062 0.0862 0.3115
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0037 0.0459 0.1451
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Plasmodium vivax glutathione reductase, putative 0.0046 0.0597 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.1554 0.2056
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0108 0.007
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0037 0.0459 0.511
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Plasmodium falciparum glutathione reductase 0.0046 0.0597 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0016 0.0108 0.1248
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0037 0.0459 0.2478
Loa Loa (eye worm) hypothetical protein 0.0062 0.0862 0.485
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0108 0.236
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0108 0.041
Toxoplasma gondii thioredoxin reductase 0.0046 0.0597 0.2088
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0108 0.007
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0176 0.2711 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0624 1 1
Echinococcus multilocularis geminin 0.0165 0.2527 1
Schistosoma mansoni DNA polymerase eta 0.0062 0.0862 0.3308
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0108 0.0261
Brugia malayi ImpB/MucB/SamB family protein 0.0037 0.0459 0.2478
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0624 1 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0108 0.0846
Leishmania major DNA polymerase kappa, putative 0.0037 0.0459 0.511
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0597 0.6778
Trypanosoma brucei DNA polymerase eta, putative 0.0062 0.0862 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0108 0.0846
Plasmodium falciparum glutathione reductase 0.0016 0.0108 0.1248
Leishmania major trypanothione reductase 0.0046 0.0597 0.6778
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1736 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0108 0.028
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0108 0.0846
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0037 0.0459 1
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0108 0.0846
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.0459 0.511
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0597 0.3287
Trypanosoma brucei unspecified product 0.0026 0.027 0.281
Brugia malayi glutathione reductase 0.0046 0.0597 0.3287
Brugia malayi Cytochrome P450 family protein 0.0027 0.0294 0.1503
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0037 0.0459 0.1451
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0.0459 0.0499
Trypanosoma brucei unspecified product 0.0026 0.027 0.281
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.004 0.0005
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.0459 0.511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0037 0.0459 0.511
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.0108 0.1248
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0597 0.0695

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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