Detailed information for compound 432022

Basic information

Technical information
  • TDR Targets ID: 432022
  • Name: N-[3-[4-[3-(2-methylpropanoylamino)phenyl]pip eridin-1-yl]propyl]-2,2-diphenylbutanamide
  • MW: 525.724 | Formula: C34H43N3O2
  • H donors: 2 H acceptors: 2 LogP: 6.4 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(c1ccccc1)(c1ccccc1)C(=O)NCCCN1CCC(CC1)c1cccc(c1)NC(=O)C(C)C
  • InChi: 1S/C34H43N3O2/c1-4-34(29-14-7-5-8-15-29,30-16-9-6-10-17-30)33(39)35-21-12-22-37-23-19-27(20-24-37)28-13-11-18-31(25-28)36-32(38)26(2)3/h5-11,13-18,25-27H,4,12,19-24H2,1-3H3,(H,35,39)(H,36,38)
  • InChiKey: GDXCCQORISFUQU-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[3-[4-[3-(2-methylpropanoylamino)phenyl]-1-piperidyl]propyl]-2,2-diphenyl-butanamide
  • N-[3-[4-[3-[(2-methyl-1-oxopropyl)amino]phenyl]-1-piperidinyl]propyl]-2,2-diphenylbutanamide
  • N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2,2-diphenyl-butanamide
  • N-[3-[4-[3-(isobutyrylamino)phenyl]piperidino]propyl]-2,2-diphenyl-butyramide
  • N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-2,2-di(phenyl)butanamide
  • N-[3-[4-[3-(2-methylpropanoylamino)phenyl]-1-piperidyl]propyl]-2,2-di(phenyl)butanamide
  • N-[3-[4-[3-[(2-methyl-1-oxopropyl)amino]phenyl]-1-piperidinyl]propyl]-2,2-di(phenyl)butanamide
  • N-[3-[4-[3-(isobutyrylamino)phenyl]-1-piperidyl]propyl]-2,2-di(phenyl)butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Melanin-concentrating hormone receptor 1 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 18.8 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Melanin-concentrating hormone receptor 1   360 aa 351 aa 19.9 %
Echinococcus multilocularis G protein coupled receptor 139 Melanin-concentrating hormone receptor 1   360 aa 330 aa 23.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Melanin-concentrating hormone receptor 1   360 aa 358 aa 25.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Melanin-concentrating hormone receptor 1   360 aa 352 aa 23.9 %
Echinococcus multilocularis neuropeptide receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 27.9 %
Echinococcus granulosus G protein coupled receptor 139 Melanin-concentrating hormone receptor 1   360 aa 335 aa 23.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Melanin-concentrating hormone receptor 1   360 aa 331 aa 23.6 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 340 aa 22.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Melanin-concentrating hormone receptor 1   360 aa 322 aa 23.9 %
Echinococcus granulosus neuropeptides capa receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 21.0 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 290 aa 25.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Melanin-concentrating hormone receptor 1   360 aa 315 aa 26.3 %
Echinococcus granulosus neuropeptide receptor Melanin-concentrating hormone receptor 1   360 aa 351 aa 27.1 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 374 aa 25.7 %
Echinococcus multilocularis allatostatin A receptor Melanin-concentrating hormone receptor 1   360 aa 336 aa 23.2 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 323 aa 26.3 %
Brugia malayi ORL1-like opioid receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 24.3 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Melanin-concentrating hormone receptor 1   360 aa 355 aa 21.7 %
Schistosoma mansoni adenoreceptor Melanin-concentrating hormone receptor 1   360 aa 355 aa 25.4 %
Echinococcus granulosus allatostatin A receptor Melanin-concentrating hormone receptor 1   360 aa 368 aa 23.4 %
Echinococcus multilocularis neuropeptides capa receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 21.0 %
Onchocerca volvulus Melanin-concentrating hormone receptor 1   360 aa 332 aa 22.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Melanin-concentrating hormone receptor 1   360 aa 334 aa 26.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Melanin-concentrating hormone receptor 1   360 aa 351 aa 21.1 %
Brugia malayi GnHR receptor homolog Melanin-concentrating hormone receptor 1   360 aa 347 aa 20.5 %
Loa Loa (eye worm) neuropeptide F receptor Melanin-concentrating hormone receptor 1   360 aa 315 aa 23.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0083 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0083 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0083 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0083 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0083 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0083 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0083 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0083 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0083 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0083 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0083 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0083 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0083 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0083 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0083 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0083 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0083 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0083 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0083 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0083 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0083 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0083 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0083 0.5 0.5
Loa Loa (eye worm) cytochrome P450 0.0083 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0083 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0083 0.5 0.5
Brugia malayi cytochrome P450 0.0083 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0083 0.5 0.5
Echinococcus multilocularis 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0083 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0083 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0083 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0083 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0083 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 190 nM Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization ChEMBL. 17668921
IC50 (functional) = 190 nM Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization ChEMBL. 17668921
Ki (binding) = 14 nM Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells ChEMBL. 17668921
Ki (binding) = 14 nM Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells ChEMBL. 17668921

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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