Detailed information for compound 373109

Basic information

Technical information
  • TDR Targets ID: 373109
  • Name: 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbam oylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
  • MW: 480.506 | Formula: C26H26F2N4O3
  • H donors: 3 H acceptors: 2 LogP: 4.02 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1Oc1cccc(c1)F)C(=O)NCCN1CCCC1)Nc1cccc(c1)F
  • InChi: 1S/C26H26F2N4O3/c27-19-5-3-7-21(16-19)30-26(34)31-23-15-18(25(33)29-11-14-32-12-1-2-13-32)9-10-24(23)35-22-8-4-6-20(28)17-22/h3-10,15-17H,1-2,11-14H2,(H,29,33)(H2,30,31,34)
  • InChiKey: QXGAUBMIKBEJAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[(3-fluoroanilino)-oxomethyl]amino]-4-(3-fluorophenoxy)-N-[2-(1-pyrrolidinyl)ethyl]benzamide
  • 4-(3-fluorophenoxy)-3-[(3-fluorophenyl)carbamoylamino]-N-(2-pyrrolidinoethyl)benzamide
  • 4-(3-fluorophenoxy)-3-[[[(3-fluorophenyl)amino]-oxomethyl]amino]-N-(2-1-pyrrolidinylethyl)benzamide

Targets

Known targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0027 0.0206 0.019
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0772 1 1
Echinococcus multilocularis GPCR, family 2 0.0017 0.0074 0.08
Schistosoma mansoni helicase 0.0071 0.0791 1
Echinococcus multilocularis BRK domain containing protein 0.0012 0.0016 0.0057
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0369 0.4704 0.3958
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0074 0.08
Loa Loa (eye worm) hypothetical protein 0.0017 0.0074 0.0058
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0772 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0772 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0074 0.08
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0206 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0772 1 1
Echinococcus granulosus GPCR family 2 0.0017 0.0074 0.08
Schistosoma mansoni hypothetical protein 0.0017 0.0074 0.08
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0772 1 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0772 1 0.5
Echinococcus multilocularis global transcription activator snf2l2 0.0071 0.0791 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0206 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0772 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0772 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0074 0.08
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0206 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0549 0.0534
Echinococcus multilocularis BRK domain 0.0012 0.0016 0.0057
Echinococcus multilocularis BRK domain containing protein 0.0012 0.0016 0.0057
Schistosoma mansoni hypothetical protein 0.0012 0.0016 0.0059
Schistosoma mansoni hypothetical protein 0.0017 0.0074 0.08
Trypanosoma cruzi hypothetical protein, conserved 0.0238 0.2982 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0238 0.2982 1
Echinococcus multilocularis Chromo domain 0.0012 0.0016 0.0059
Echinococcus granulosus global transcription activator snf2l2 0.0071 0.0791 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0074 0.0058
Trypanosoma cruzi hypothetical protein, conserved 0.0238 0.2982 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0549 0.0534
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0549 0.0534
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0074 0.08
Loa Loa (eye worm) hypothetical protein 0.0053 0.0549 0.0534
Schistosoma mansoni hypothetical protein 0.0017 0.0074 0.08
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0206 1
Echinococcus multilocularis BRK domain containing protein 0.0012 0.0016 0.0057
Schistosoma mansoni hypothetical protein 0.0012 0.0016 0.0057
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0534 0.6872 0.5
Echinococcus multilocularis BRK domain containing protein 0.0012 0.0016 0.0057
Brugia malayi BRM protein 0.0071 0.0791 0.0776
Schistosoma mansoni hypothetical protein 0.0036 0.0329 0.4077
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0772 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0329 0.0314
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0238 0.2982 0.2964
Onchocerca volvulus 0.0772 1 0.5
Echinococcus multilocularis BRK domain containing protein 0.0012 0.0016 0.0057
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0074 0.0058
Echinococcus granulosus Chromo domain 0.0012 0.0016 0.0059
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0238 0.2982 0.2964
Brugia malayi hypothetical protein 0.0027 0.0206 0.019
Loa Loa (eye worm) BRM protein 0.0046 0.0452 0.0437
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0074 0.0058
Loa Loa (eye worm) BRM protein 0.0037 0.0339 0.0323
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0074 0.08
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0772 1 1
Leishmania major hypothetical protein, conserved 0.0238 0.2982 1
Toxoplasma gondii SWI2/SNF2 Brahma-like putative 0.0013 0.0025 0.1204
Loa Loa (eye worm) hypothetical protein 0.0036 0.0329 0.0314
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0772 1 1
Echinococcus multilocularis BRK domain containing protein 0.0012 0.0016 0.0057
Brugia malayi hypothetical protein 0.0017 0.0081 0.0065
Echinococcus multilocularis chromodomain helicase DNA binding protein 7 0.0012 0.0016 0.0057
Echinococcus granulosus BRK domain containing protein 0.0012 0.0016 0.0057

Activities

Activity type Activity value Assay description Source Reference
beta t1/2 (ADMET) = 3.9 hr Terminal half life in Sprague-Dawley rat at 2 mg/kg, iv ChEMBL. 16887348
CL (ADMET) = 5600 ml/hr.kg Clearance in Sprague-Dawley rat at 2 mg/kg, iv ChEMBL. 16887348
CL (ADMET) = 196 uL/min.mg Clearance in rat liver microsome ChEMBL. 16887348
Drug uptake (ADMET) = 46 ng/g Drug level in Sprague-Dawley rat brain at 2 mg/kg, iv after 30 mins ChEMBL. 16887348
IC50 (binding) = 9 nM Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA ChEMBL. 16887348
IC50 (binding) = 9 nM Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA ChEMBL. 16887348
IC50 (binding) = 40 nM Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA ChEMBL. 16887348
IC50 (binding) = 40 nM Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA ChEMBL. 16887348
Vss (ADMET) = 23000 ml/kg Volume of distribution in Sprague-Dawley rat at 2 mg/kg, iv ChEMBL. 16887348

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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