Detailed information for compound 448252

Basic information

Technical information
  • TDR Targets ID: 448252
  • Name: 1-(4-hexylphenyl)-3-(propylamino)propan-1-one
  • MW: 275.429 | Formula: C18H29NO
  • H donors: 1 H acceptors: 1 LogP: 4.97 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCc1ccc(cc1)C(=O)CCNCCC
  • InChi: 1S/C18H29NO/c1-3-5-6-7-8-16-9-11-17(12-10-16)18(20)13-15-19-14-4-2/h9-12,19H,3-8,13-15H2,1-2H3
  • InChiKey: IHAKHGFZWJHPER-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(4-hexylphenyl)-3-(propylamino)-1-propanone
  • 1-(4-hexylphenyl)-3-propylaminopropan-1-one
  • 1-(4-hexylphenyl)-3-propylamino-propan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor-like 1 0.0312 0.8986 0.8986
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0552 0.0552
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0552 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0042 0.0552 0.5
Echinococcus multilocularis cyclin dependent kinase 0.0042 0.0552 0.0552
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 0 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0552 0.0552
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.0552 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3983 0.3983
Schistosoma mansoni thyroid hormone receptor 0.0176 0.4744 0.4744
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0042 0.0552 0.0552
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.0552 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.0552 0.5
Echinococcus granulosus cyclin dependent kinase 1 0.0042 0.0552 0.0552
Giardia lamblia Kinase, CMGC CDK 0.0042 0.0552 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0538 0.0538
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0345 1 1
Onchocerca volvulus 0.0024 0 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0042 0.0552 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.8626 0.8626
Plasmodium falciparum protein kinase 5 0.0042 0.0552 0.5
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0042 0.0552 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0552 0.0552
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 0 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0042 0.0552 0.0552
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3983 0.3983
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0042 0.0552 0.0552
Brugia malayi cell division control protein 2 homolog 0.0042 0.0552 0.0552
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0301 0.8626 0.8626
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0552 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0345 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0345 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0301 0.8626 0.8626
Trypanosoma brucei cdc2-related kinase 1 0.0042 0.0552 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0345 1 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0042 0.0552 0.0552
Trypanosoma cruzi cdc2-related kinase 1 0.0042 0.0552 0.5
Schistosoma mansoni thyroid hormone receptor 0.0176 0.4744 0.4744
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0042 0.0552 0.0552
Trypanosoma brucei cdc2-related kinase 3 0.0042 0.0552 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0042 0.0552 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0042 0.0552 0.5
Loa Loa (eye worm) hypothetical protein 0.0299 0.8583 0.8583
Schistosoma mansoni hypothetical protein 0.0152 0.3983 0.3983
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0552 0.0552
Echinococcus granulosus cyclin dependent kinase 5 0.0042 0.0552 0.0552
Plasmodium vivax protein kinase Crk2 0.0042 0.0552 0.5
Brugia malayi Protein kinase domain containing protein 0.0042 0.0552 0.0552
Echinococcus multilocularis thyroid hormone receptor alpha 0.0176 0.4744 0.4744
Giardia lamblia Kinase, CMGC CDK 0.0042 0.0552 0.5
Echinococcus granulosus cyclin dependent kinase 0.0042 0.0552 0.0552
Trichomonas vaginalis CMGC family protein kinase 0.0042 0.0552 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.2 uM Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay ChEMBL. 17918822
IC50 (binding) = 15.2 uM Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay ChEMBL. 17918822
IC50 (binding) = 25.8 uM Displacement of labeled SRC2-2 from human TRalpha by FP assay ChEMBL. 17918822
IC50 (binding) = 25.8 uM Displacement of labeled SRC2-2 from human TRalpha by FP assay ChEMBL. 17918822
LD50 (functional) = 107 uM Cytotoxicity against human ARO cells after 48 hrs by MTS assay ChEMBL. 17918822
LD50 (functional) = 107 uM Cytotoxicity against human ARO cells after 48 hrs by MTS assay ChEMBL. 17918822
LD50 (functional) = 160 uM Cytotoxicity against human U2OS cells after 48 hrs by MTS assay ChEMBL. 17918822
LD50 (functional) = 160 uM Cytotoxicity against human U2OS cells after 48 hrs by MTS assay ChEMBL. 17918822
permeability (ADMET) = 254 10^-6 cm/s Permeability across artificial membrane at pH 7.4 by PAMPA assay ChEMBL. 17918822
Ratio IC50 (binding) = 1.7 Selectivity ratio of IC50 for TRBeta to IC50 for TRalpha ChEMBL. 17918822
Solubility = 354 uM Solubility in PBS ChEMBL. 17918822

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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