Detailed information for compound 64713

Basic information

Technical information
  • TDR Targets ID: 64713
  • Name: 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyc lopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl ]urea
  • MW: 481.67 | Formula: C29H43N3O3
  • H donors: 4 H acceptors: 3 LogP: 5.26 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(c1ccc(cc1)C1(CCCC1)CNC(=O)Nc1c(cccc1C(C)C)C(C)C)CCO
  • InChi: 1S/C29H43N3O3/c1-21(2)25-8-7-9-26(22(3)4)27(25)31-28(35)30-20-29(14-5-6-15-29)23-10-12-24(13-11-23)32(16-18-33)17-19-34/h7-13,21-22,33-34H,5-6,14-20H2,1-4H3,(H2,30,31,35)
  • InChiKey: YGFPCFVUUSLJRZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-(2,6-diisopropylphenyl)urea
  • 1-[[1-[4-(bis(2-hydroxyethyl)amino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
  • 1-[[1-[4-(bis(2-hydroxyethyl)amino)phenyl]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
Schistosoma mansoni 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
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
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni SWI/SNF complex-related 0.0017 0.0151 0.0165
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0082 0.1221 1
Onchocerca volvulus 0.0259 0.4121 0.5083
Loa Loa (eye worm) hhat protein 0.0026 0.0294 0.0322
Entamoeba histolytica hypothetical protein, conserved 0.0026 0.0294 0.0664
Loa Loa (eye worm) hypothetical protein 0.0242 0.3841 0.42
Echinococcus multilocularis sphingosine kinase 1 0.0149 0.2314 0.253
Loa Loa (eye worm) hypothetical protein 0.0264 0.4203 0.4595
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Leishmania major UDP-galactopyranose mutase 0.0081 0.1208 1
Plasmodium vivax hypothetical protein, conserved 0.0081 0.1208 0.9868
Loa Loa (eye worm) hypothetical protein 0.0484 0.7822 0.8552
Brugia malayi Myb-like DNA-binding domain containing protein 0.0161 0.2512 0.2746
Loa Loa (eye worm) hypothetical protein 0.0161 0.2512 0.2746
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0081 0.1208 0.1321
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0082 0.1221 0.1335
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0026 0.0294 0.0322
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0294 0.0322
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0081 0.1208 0.9868
Loa Loa (eye worm) hypothetical protein 0.0484 0.7822 0.8552
Trypanosoma brucei glycerol uptake protein, putative 0.0026 0.0294 0.5
Mycobacterium tuberculosis Conserved protein 0.0149 0.2314 0.1484
Plasmodium vivax hypothetical protein, conserved 0.0081 0.1208 0.9868
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0294 0.0322
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.4203 0.4595
Brugia malayi MBOAT family protein 0.0026 0.0294 0.0322
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0017 0.0151 0.0165
Schistosoma mansoni amine oxidase 0.0081 0.1208 0.1321
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0026 0.0294 0.0322
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0026 0.0294 0.1342
Loa Loa (eye worm) hypothetical protein 0.0242 0.3841 0.42
Loa Loa (eye worm) serotonin transporter b 0.0484 0.7822 0.8552
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0294 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1208 0.1321
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0082 0.1221 1
Echinococcus multilocularis serotonin transporter 0.0484 0.7822 0.8552
Loa Loa (eye worm) hypothetical protein 0.0082 0.1221 0.1335
Plasmodium falciparum transporter, putative 0.0082 0.1221 1
Echinococcus granulosus serotonin transporter 0.0484 0.7822 0.8552
Loa Loa (eye worm) hypothetical protein 0.0082 0.1221 0.1335
Loa Loa (eye worm) hypothetical protein 0.0026 0.0294 0.0322
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0026 0.0294 0.0322
Giardia lamblia hypothetical protein 0.0017 0.0151 0.5
Schistosoma mansoni hypothetical protein 0.0026 0.0294 0.0322
Echinococcus multilocularis 0.0081 0.1208 0.1321
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0294 0.0664
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0026 0.0294 0.0322
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0026 0.0294 0.0322
Trypanosoma cruzi UDP-galactopyranose mutase 0.0081 0.1208 1
Entamoeba histolytica vacuolar protein sorting 26 0.0026 0.0294 0.0664
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0082 0.1221 0.1335
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Loa Loa (eye worm) hypothetical protein 0.0082 0.1221 0.1335
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0082 0.1221 1
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0026 0.0294 0.0322
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0294 0.0322
Loa Loa (eye worm) hhat protein 0.0026 0.0294 0.0322
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0294 0.0664
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.4203 0.4595
Schistosoma mansoni sodium-dependent amino acid transporter 0.0082 0.1221 0.1335
Toxoplasma gondii hypothetical protein 0.0082 0.1221 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Loa Loa (eye worm) hypothetical protein 0.0098 0.1488 0.1627
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0026 0.0294 0.0322
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0617 1 1
Brugia malayi MBOAT family protein 0.0026 0.0294 0.0322
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0082 0.1221 1
Trypanosoma brucei glycerol uptake protein, putative 0.0026 0.0294 0.5
Brugia malayi Hhat protein 0.0026 0.0294 0.0322
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.4203 0.4595
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0294 0.0322
Brugia malayi hypothetical protein 0.0082 0.1221 0.1335
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0294 1
Schistosoma mansoni zinc finger protein 0.0026 0.0294 0.0322
Schistosoma mansoni vesicular amine transporter 0.0565 0.9147 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0081 0.1208 0.9868
Loa Loa (eye worm) hypothetical protein 0.0026 0.0294 0.0322
Echinococcus multilocularis sodium and chloride dependent glycine 0.0082 0.1221 0.1335
Onchocerca volvulus 0.0082 0.1221 0.1231
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.1764 0.1929
Brugia malayi hypothetical protein 0.0081 0.1208 0.1321
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0536 0.8663 1
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0026 0.0294 0.0322
Plasmodium falciparum amino acid transporter, putative 0.0082 0.1221 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1221 0.1335
Echinococcus granulosus synaptic vesicular amine transporter 0.0565 0.9147 1
Brugia malayi SWIRM domain containing protein 0.0017 0.0151 0.0165
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0294 0.0322
Loa Loa (eye worm) hypothetical protein 0.0259 0.4121 0.4505
Plasmodium falciparum protoporphyrinogen oxidase 0.0081 0.1208 0.9868
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0026 0.0294 0.0322
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0484 0.7822 0.8552
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0082 0.1221 0.1335
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0242 0.3841 0.42
Trichomonas vaginalis transmembrane protein nessy, putative 0.0026 0.0294 1
Mycobacterium ulcerans hypothetical protein 0.0149 0.2314 0.1258
Schistosoma mansoni sodium/chloride dependent transporter 0.0484 0.7822 0.8552
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0026 0.0294 0.0322
Toxoplasma gondii histone lysine-specific demethylase 0.0081 0.1208 0.9886
Schistosoma mansoni sphingoid long chain base kinase 0.0149 0.2314 0.253
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0082 0.1221 0.1335
Loa Loa (eye worm) hypothetical protein 0.0166 0.2589 0.283
Onchocerca volvulus CoRest homolog 0.0166 0.2589 0.3048
Loa Loa (eye worm) hypothetical protein 0.0484 0.7822 0.8552
Echinococcus multilocularis synaptic vesicular amine transporter 0.0565 0.9147 1
Brugia malayi SWIRM domain containing protein 0.0259 0.4121 0.4505
Brugia malayi MH2 domain containing protein 0.0115 0.1764 0.1929
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0294 0.0322
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0026 0.0294 0.0322
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0082 0.1221 0.1335
Loa Loa (eye worm) hypothetical protein 0.0082 0.1221 0.1335
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0082 0.1221 0.1335
Brugia malayi MBOAT family protein 0.0026 0.0294 0.0322
Echinococcus granulosus sodium and chloride dependent glycine 0.0082 0.1221 0.1335
Brugia malayi MBOAT family protein 0.0026 0.0294 0.0322
Loa Loa (eye worm) hypothetical protein 0.0149 0.2314 0.253
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0082 0.1221 0.1335
Loa Loa (eye worm) norepinephrine transporter 0.0484 0.7822 0.8552
Toxoplasma gondii hypothetical protein 0.0026 0.0294 0.1342
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Onchocerca volvulus 0.0082 0.1221 0.1231
Loa Loa (eye worm) hypothetical protein 0.0238 0.378 0.4132
Schistosoma mansoni sodium/chloride dependent transporter 0.0082 0.1221 0.1335
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Schistosoma mansoni sodium/chloride dependent transporter 0.0082 0.1221 0.1335
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0242 0.3841 0.42
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0.0294 0.0664
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0294 0.0322
Plasmodium vivax hypothetical protein, conserved 0.0082 0.1221 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0026 0.0294 0.0322
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0026 0.0294 0.1342
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0026 0.0294 0.0322
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0082 0.1221 0.1335
Brugia malayi amine oxidase, flavin-containing family protein 0.0098 0.1488 0.1627
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 0.0565 0.9147 1
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0294 1
Entamoeba histolytica hypothetical protein 0.0026 0.0294 0.0664
Loa Loa (eye worm) hypothetical protein 0.0026 0.0294 0.0322
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0026 0.0294 0.0322
Echinococcus granulosus sphingosine kinase 1 0.0149 0.2314 0.253
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.1764 0.1929
Echinococcus multilocularis sodium and chloride dependent glycine 0.0082 0.1221 0.1335
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0081 0.1208 0.9868
Toxoplasma gondii hypothetical protein 0.0082 0.1221 1
Entamoeba histolytica hypothetical protein, conserved 0.0149 0.2314 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0082 0.1221 0.1335
Brugia malayi Abnormal catecholamine distribution protein 1 0.0565 0.9147 1
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0017 0.0151 0.0165
Echinococcus granulosus sodium and chloride dependent glycine 0.0082 0.1221 0.1335
Trichomonas vaginalis porcupine, putative 0.0026 0.0294 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0294 0.0322
Echinococcus granulosus lysine specific histone demethylase 1A 0.0242 0.3841 0.42
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0081 0.1208 0.9886
Brugia malayi MBOAT family protein 0.0026 0.0294 0.0322
Brugia malayi diacylglycerol acyltransferase 0.0026 0.0294 0.0322
Loa Loa (eye worm) hypothetical protein 0.0017 0.0151 0.0165
Loa Loa (eye worm) hypothetical protein 0.0082 0.1221 0.1335
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0082 0.1221 0.1335
Loa Loa (eye worm) hypothetical protein 0.0082 0.1221 0.1335
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0082 0.1221 0.1335
Loa Loa (eye worm) MBOAT family protein 0.0026 0.0294 0.0322
Echinococcus granulosus o acyltransferase membrane bound domain 0.0026 0.0294 0.0322
Echinococcus multilocularis protoporphyrinogen oxidase 0.0081 0.1208 0.1321
Treponema pallidum sodium- and chloride- dependent transporter 0.0484 0.7822 1
Onchocerca volvulus 0.0082 0.1221 0.1231
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0081 0.1208 0.9868
Loa Loa (eye worm) hypothetical protein 0.0081 0.1208 0.1321
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0082 0.1221 0.1335
Echinococcus granulosus lysine specific histone demethylase 1A 0.0081 0.1208 0.1321
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0484 0.7822 0.8552
Loa Loa (eye worm) solute carrier family 6 member 4 0.0484 0.7822 0.8552
Trypanosoma cruzi UDP-galactopyranose mutase 0.0081 0.1208 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0026 0.0294 0.0322
Onchocerca volvulus 0.0484 0.7822 1
Schistosoma mansoni amine oxidase 0.0081 0.1208 0.1321
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0026 0.0294 0.0322
Schistosoma mansoni sphingosine kinase A B 0.0149 0.2314 0.253
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0082 0.1221 0.1335
Plasmodium vivax amine transporter, putative 0.0082 0.1221 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0026 0.0294 0.0322
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0082 0.1221 0.1335
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0081 0.1208 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta TC (functional) = -50 % 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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