Detailed information for compound 187125

Basic information

Technical information
  • TDR Targets ID: 187125
  • Name: [4-[[5-(3-cyclohexylpropanoylamino)-2-methylp henyl]carbamoyl]phenyl] acetate
  • MW: 422.517 | Formula: C25H30N2O4
  • H donors: 2 H acceptors: 3 LogP: 5.08 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)NC(=O)c1ccc(cc1)OC(=O)C)C)CCC1CCCCC1
  • InChi: 1S/C25H30N2O4/c1-17-8-12-21(26-24(29)15-9-19-6-4-3-5-7-19)16-23(17)27-25(30)20-10-13-22(14-11-20)31-18(2)28/h8,10-14,16,19H,3-7,9,15H2,1-2H3,(H,26,29)(H,27,30)
  • InChiKey: FOUFNSPRFFRKSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[[5-(3-cyclohexylpropanoylamino)-2-methyl-phenyl]carbamoyl]phenyl] acetate
  • acetic acid [4-[[5-[(3-cyclohexyl-1-oxopropyl)amino]-2-methylanilino]-oxomethyl]phenyl] ester
  • [4-[[5-(3-cyclohexylpropanoylamino)-2-methyl-phenyl]carbamoyl]phenyl] ethanoate
  • acetic acid [4-[[5-(3-cyclohexylpropanoylamino)-2-methyl-phenyl]carbamoyl]phenyl] ester
  • acetic acid [4-[[[5-[(3-cyclohexyl-1-oxopropyl)amino]-2-methylphenyl]amino]-oxomethyl]phenyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens low density lipoprotein receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130540 All targets in OG5_130540
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130540 All targets in OG5_130540
Loa Loa (eye worm) calcium binding EGF domain-containing protein Get druggable targets OG5_130540 All targets in OG5_130540
Brugia malayi Calcium binding EGF domain containing protein Get druggable targets OG5_130540 All targets in OG5_130540
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
Brugia malayi Isocitrate dehydrogenase 0.0187 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0187 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0187 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0187 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0187 1 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0023 0.036 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0187 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1994 0.1929
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0023 0.036 0.036
Entamoeba histolytica tartrate dehydrogenase, putative 0.0023 0.036 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0023 0.036 0.036
Echinococcus multilocularis isocitrate dehydrogenase 0.0187 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0023 0.036 0.0282
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0187 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0187 1 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0023 0.036 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0023 0.036 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0106 0.0025
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0187 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0018 0.0081 0.0081
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0187 1 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0064 0.2802 0.2802
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0187 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0023 0.036 0.036
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0187 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0352 0.0273
Loa Loa (eye worm) hypothetical protein 0.0023 0.036 0.0282
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0187 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.1053 0.098
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0187 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0023 0.036 0.0282
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0033 0.0947 0.0947
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0023 0.036 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0187 1 0.5
Brugia malayi Fibulin-1 precursor 0.0018 0.0081 0.0081
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0187 1 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0023 0.036 0.0282
Brugia malayi Probable isocitrate dehydrogenase 0.0023 0.036 0.036
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0023 0.036 0.036
Onchocerca volvulus 0.0064 0.2802 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0023 0.036 0.0282
Loa Loa (eye worm) isocitrate dehydrogenase 0.0187 1 1
Loa Loa (eye worm) calcium binding EGF domain-containing protein 0.0064 0.2802 0.2743
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0023 0.036 0.0282
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0187 1 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0033 0.0947 0.0873

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 82 % Compound was tested in vitro for upregulation of low density lipoprotein (LDL) receptor in human hepatocytes (HepG2 cells) at a concentration 3 uM ChEMBL. 8765518
Activity (functional) = 82 % Compound was tested in vitro for upregulation of low density lipoprotein (LDL) receptor in human hepatocytes (HepG2 cells) at a concentration 3 uM ChEMBL. 8765518
EC50 (binding) = 2.5 uM Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells ChEMBL. 8765518
EC50 (binding) = 2.5 uM Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells ChEMBL. 8765518

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.