Detailed information for compound 65188

Basic information

Technical information
  • TDR Targets ID: 65188
  • Name: 1-[[1-(3-aminophenyl)cyclopentyl]methyl]-3-[2 ,6-di(propan-2-yl)phenyl]urea
  • MW: 393.565 | Formula: C25H35N3O
  • H donors: 3 H acceptors: 1 LogP: 5.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1cccc(c1)N
  • InChi: 1S/C25H35N3O/c1-17(2)21-11-8-12-22(18(3)4)23(21)28-24(29)27-16-25(13-5-6-14-25)19-9-7-10-20(26)15-19/h7-12,15,17-18H,5-6,13-14,16,26H2,1-4H3,(H2,27,28,29)
  • InChiKey: CXMGUSWNOXOLNT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[1-(3-aminophenyl)cyclopentyl]methyl]-3-(2,6-diisopropylphenyl)urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Acyl-CoA:cholesterol acyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0065 0.0379 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0219 0.4219 1
Echinococcus multilocularis neuropeptide receptor A26 0.0452 1 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.533 0.9001
Schistosoma mansoni hypothetical protein 0.0168 0.295 0.4974
Echinococcus granulosus geminin 0.0168 0.295 0.2943
Echinococcus multilocularis neuropeptide s receptor 0.0452 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0192 0.3549 0.3543
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0065 0.0379 0.0876
Trichomonas vaginalis CMGC family protein kinase 0.005 0.001 0.5
Echinococcus multilocularis geminin 0.0168 0.295 0.2943
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0065 0.0379 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0065 0.0379 1
Brugia malayi MAP kinase sur-1 0.005 0.001 0.0015
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0065 0.0379 0.0369
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0111 0.0102
Loa Loa (eye worm) MBCTL1 0.0054 0.0111 0.0168
Loa Loa (eye worm) hypothetical protein 0.0054 0.0111 0.0168
Loa Loa (eye worm) prolyl oligopeptidase 0.0192 0.3549 0.5345
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0186 0.3407 0.34
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.533 0.5326
Loa Loa (eye worm) STAT protein 0.0317 0.664 1
Echinococcus granulosus neuropeptide receptor A26 0.0452 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.533 0.8028
Trichomonas vaginalis CMGC family protein kinase 0.005 0.001 0.5
Brugia malayi STAT protein, DNA binding domain containing protein 0.0317 0.664 1
Schistosoma mansoni hypothetical protein 0.0168 0.295 0.4974
Brugia malayi prolyl oligopeptidase family protein 0.0192 0.3549 0.5345
Trichomonas vaginalis CMGC family protein kinase 0.005 0.001 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0186 0.3407 0.34
Loa Loa (eye worm) hypothetical protein 0.0238 0.469 0.7063
Trichomonas vaginalis CMGC family protein kinase 0.005 0.001 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0065 0.0379 0.0624
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0192 0.3549 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0111 0.0168
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.001 0.0015
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0192 0.3549 0.3543
Echinococcus granulosus Dipeptidyl peptidase 9 0.0065 0.0379 0.0369
Giardia lamblia Kinase, CMGC MAPK 0.005 0.001 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0111 0.0102
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0111 0.0102
Schistosoma mansoni hypothetical protein 0.0288 0.5921 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0065 0.0379 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0111 0.0102
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0065 0.0379 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0111 0.0172
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0192 0.3549 0.5988
Brugia malayi prolyl oligopeptidase family protein 0.0065 0.0379 0.057
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.533 0.5326

Activities

Activity type Activity value Assay description Source Reference
Delta TC (functional) = -75 % Percent change in total cholesterol in peanut oil (5.5%)-, cholic acid (0.3%)-, Cholesterol (1.5%)-fed rats after a single dose. ChEMBL. 8201599
IC50 (binding) = 0.021 uM Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits ChEMBL. 8201599
IC50 (binding) = 0.021 uM Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits ChEMBL. 8201599

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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