Detailed information for compound 102587

Basic information

Technical information
  • TDR Targets ID: 102587
  • Name: dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro -1-benzoxepine-4-carbonyl]amino]phenyl]methyl ]-pentan-3-ylazanium iodide
  • MW: 610.569 | Formula: C32H39IN2O2
  • H donors: 1 H acceptors: 1 LogP: 7.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC([N+](Cc1ccc(cc1)NC(=O)C1=Cc2cc(ccc2OCC1)c1ccc(cc1)C)(C)C)CC.[I-]
  • InChi: 1S/C32H38N2O2.HI/c1-6-30(7-2)34(4,5)22-24-10-15-29(16-11-24)33-32(35)27-18-19-36-31-17-14-26(20-28(31)21-27)25-12-8-23(3)9-13-25;/h8-17,20-21,30H,6-7,18-19,22H2,1-5H3;1H
  • InChiKey: MPGAKRURDHKUAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-ethylpropyl-dimethyl-[[4-[[7-(p-tolyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]ammonium iodide
  • 1-ethylpropyl-dimethyl-[[4-[[oxo-[7-(p-tolyl)-2,3-dihydro-1-benzoxepin-4-yl]methyl]amino]phenyl]methyl]ammonium iodide
  • dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]carbonylamino]phenyl]methyl]-pentan-3-yl-azanium iodide
  • 1-ethylpropyl-dimethyl-[4-[[7-(p-tolyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]benzyl]ammonium iodide
  • dimethyl-[[4-[[7-(4-methylphenyl)2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-pentan-3-ylazanium iodide
  • 1-ethylpropyl-dimethyl-[[4-[[7-(p-tolyl)2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]ammonium iodide
  • 1-ethylpropyl-dimethyl-[4-[[7-(p-tolyl)2,3-dihydro-1-benzoxepine-4-carbonyl]amino]benzyl]ammonium iodide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0876 0.1017
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.551 0.5371
Brugia malayi jmjC domain containing protein 0.0035 0.0789 0.0587
Schistosoma mansoni tar DNA-binding protein 0.0063 0.303 0.2814
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.7537 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.6578 0.856
Echinococcus multilocularis pyruvate kinase 0.0036 0.0876 0.1148
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0789 0.0985
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.195 0.17
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.1209 0.1776
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0301 0.0066
Schistosoma mansoni jumonji domain containing protein 0.0076 0.4017 0.3831
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.303 0.3285
Loa Loa (eye worm) hypothetical protein 0.005 0.1955 0.227
Loa Loa (eye worm) hypothetical protein 0.0036 0.0876 0.1017
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.551 1
Echinococcus granulosus pyruvate kinase 0.0036 0.0876 0.1089
Plasmodium falciparum pyruvate kinase 0.0036 0.0876 0.3965
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.7537 1
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0301 0.035
Onchocerca volvulus Huntingtin homolog 0.0134 0.861 1
Echinococcus multilocularis peregrin 0.0029 0.0301 0.0066
Echinococcus granulosus jumonji domain containing protein 0.0041 0.1209 0.1721
Brugia malayi hypothetical protein 0.0134 0.861 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.195 0.317
Toxoplasma gondii pyruvate kinase PyK1 0.0036 0.0876 0.3965
Onchocerca volvulus Huntingtin homolog 0.0134 0.861 1
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.175 0.2033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.195 0.3125
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0876 0.1017
Echinococcus granulosus pyruvate kinase 0.0036 0.0876 0.1089
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.551 0.9872
Trypanosoma brucei polo-like protein kinase 0.0095 0.551 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.175 0.2746
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.303 0.352
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.551 0.64
Brugia malayi TAR-binding protein 0.0063 0.303 0.3285
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.7537 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.0876 0.0692
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.551 1
Schistosoma mansoni pyruvate kinase 0.0036 0.0876 0.0592
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.551 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.195 0.1985
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0876 0.0692
Plasmodium vivax pyruvate kinase, putative 0.0036 0.0876 0.3965
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0876 0.1017
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1955 0.227
Brugia malayi jmjC domain containing protein 0.0096 0.5578 0.6351
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.195 0.317
Brugia malayi Thioredoxin reductase 0.0047 0.175 0.1744
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.175 1
Brugia malayi RNA binding protein 0.0063 0.303 0.3285
Mycobacterium ulcerans pyruvate kinase 0.0036 0.0876 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.6578 0.856
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.551 0.6269
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.551 0.9871
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.551 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.6578 0.856
Schistosoma mansoni hypothetical protein 0.0034 0.0698 0.0409
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.551 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0876 0.0692
Loa Loa (eye worm) glutathione reductase 0.0047 0.175 0.2033
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.6578 0.856
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0789 0.0503
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.551 1
Chlamydia trachomatis pyruvate kinase 0.0036 0.0876 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.195 0.2265
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1955 0.199
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1955 0.199
Schistosoma mansoni tar DNA-binding protein 0.0063 0.303 0.2814
Schistosoma mansoni tar DNA-binding protein 0.0063 0.303 0.2814
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0108 0.6578 0.856
Echinococcus multilocularis tar DNA binding protein 0.0063 0.303 0.5204
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.5578 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.175 1
Schistosoma mansoni kinase 0.0048 0.1808 0.1554
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.175 0.2794
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.175 0.1313
Loa Loa (eye worm) hypothetical protein 0.005 0.1958 0.2274
Toxoplasma gondii thioredoxin reductase 0.0047 0.175 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.861 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.5578 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.7537 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.175 1
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0789 0.0925
Plasmodium falciparum glutathione reductase 0.0047 0.175 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.551 1
Brugia malayi glutathione reductase 0.0047 0.175 0.1744
Loa Loa (eye worm) hypothetical protein 0.0034 0.0698 0.081
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.551 1
Trypanosoma brucei trypanothione reductase 0.0047 0.175 0.1887
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.551 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0789 0.0503
Schistosoma mansoni tar DNA-binding protein 0.0063 0.303 0.2814
Leishmania major trypanothione reductase 0.0047 0.175 0.1887
Giardia lamblia Kinase, PLK 0.0095 0.551 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.195 0.3125
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0876 0.0692
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.551 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.6578 0.856
Loa Loa (eye worm) hypothetical protein 0.0134 0.861 1
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.1708 0.1797
Echinococcus granulosus tar DNA binding protein 0.0063 0.303 0.5172
Loa Loa (eye worm) TAR-binding protein 0.0063 0.303 0.352
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.551 0.6269
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.0876 0.0692
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.195 0.17
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.175 0.1887
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0789 0.0916
Giardia lamblia Pyruvate kinase 0.0036 0.0876 0.1103
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.551 1
Mycobacterium tuberculosis Probable reductase 0.0108 0.6578 0.856
Trichomonas vaginalis CAMK family protein kinase 0.0047 0.1708 0.1797
Loa Loa (eye worm) RNA binding protein 0.0063 0.303 0.352
Schistosoma mansoni pyruvate kinase 0.0036 0.0876 0.0592
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.195 0.17
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.2771 0.3218
Loa Loa (eye worm) hypothetical protein 0.0029 0.0301 0.035
Schistosoma mansoni tar DNA-binding protein 0.0063 0.303 0.2814
Echinococcus multilocularis pyruvate kinase 0.0036 0.0876 0.1148
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0698 0.0477

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0033 uM Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES ChEMBL. 10821717
IC50 (binding) = 0.0033 uM Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]-RANTES ChEMBL. 10821717

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

1 literature reference was collected for this gene.

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