Detailed information for compound 255202

Basic information

Technical information
  • TDR Targets ID: 255202
  • Name: 1-(4-tert-butylphenyl)-3-[(2R)-1-chlorobutan- 2-yl]urea
  • MW: 282.809 | Formula: C15H23ClN2O
  • H donors: 2 H acceptors: 1 LogP: 4.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](NC(=O)Nc1ccc(cc1)C(C)(C)C)CCl
  • InChi: 1S/C15H23ClN2O/c1-5-12(10-16)17-14(19)18-13-8-6-11(7-9-13)15(2,3)4/h6-9,12H,5,10H2,1-4H3,(H2,17,18,19)/t12-/m1/s1
  • InChiKey: GRCFWNDTKTXPDV-GFCCVEGCSA-N  

Network

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Synonyms

  • 1-(4-tert-butylphenyl)-3-[(1R)-1-(chloromethyl)propyl]urea
  • 3-(4-tert-butylphenyl)-1-[(2R)-1-chlorobutan-2-yl]urea
  • 3-(4-tert-butylphenyl)-1-[(1R)-1-(chloromethyl)propyl]urea

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus histone deacetylase 0.0834 0.9842 0.9842
Echinococcus multilocularis histone deacetylase 6 0.0834 0.9842 0.9842
Echinococcus multilocularis histone deacetylase 0.0834 0.9842 0.9842
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0822 0.9688 0.5
Echinococcus granulosus histone deacetylase 8 0.0366 0.3837 0.3837
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0245 0.2288 0.2288
Schistosoma mansoni histone deacetylase 1 2 3 0.0366 0.3837 0.3837
Plasmodium vivax histone deacetylase, putative 0.0834 0.9842 1
Echinococcus granulosus histone deacetylase 6 0.0834 0.9842 0.9842
Echinococcus multilocularis histone deacetylase 1 0.0822 0.9688 0.9688
Toxoplasma gondii histone deacetylase HDAC4 0.0543 0.6103 0.3775
Echinococcus multilocularis histone deacetylase 8 0.0366 0.3837 0.3837
Trypanosoma brucei histone deacetylase 1 0.0822 0.9688 0.9744
Toxoplasma gondii histone deacetylase HDAC1 0.0834 0.9842 1
Trypanosoma cruzi histone deacetylase, putative 0.0834 0.9842 1
Trichomonas vaginalis histone deacetylase, putative 0.0822 0.9688 0.5
Plasmodium falciparum histone deacetylase 2 0.0834 0.9842 1
Loa Loa (eye worm) histone deacetylase 0.0834 0.9842 1
Trichomonas vaginalis histone deacetylase, putative 0.0822 0.9688 0.5
Plasmodium falciparum histone deacetylase, putative 0.0834 0.9842 1
Loa Loa (eye worm) hypothetical protein 0.0822 0.9688 0.9844
Brugia malayi Histone deacetylase family protein 0.0834 0.9842 1
Toxoplasma gondii histone deacetylase HDAC2 0.0822 0.9688 0.9744
Brugia malayi histone deacetylase 11 0.0543 0.6103 0.6202
Brugia malayi histone deacetylase 3 (HD3) 0.0822 0.9688 0.9844
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0484 0.5355 1
Echinococcus granulosus histone deacetylase 7 0.0834 0.9842 0.9842
Trypanosoma cruzi histone deacetylase 1, putative 0.0822 0.9688 0.9744
Brugia malayi nuclear hormone receptor 0.0465 0.5103 0.5185
Loa Loa (eye worm) histone deacetylase 3 0.0822 0.9688 0.9844
Echinococcus multilocularis histone deacetylase 7 0.0834 0.9842 0.9842
Leishmania major histone deacetylase, putative 0.0834 0.9842 1
Plasmodium vivax histone deacetylase 2, putative 0.0834 0.9842 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0225 0.2036 0.2036
Trypanosoma brucei histone deacetylase 3 0.0834 0.9842 1
Trypanosoma brucei histone deacetylase, putative 0.0834 0.9842 1
Trypanosoma cruzi histone deacetylase, putative 0.0834 0.9842 1
Echinococcus granulosus histone deacetylase 3 0.0822 0.9688 0.9688
Trypanosoma cruzi histone deacetylase, putative 0.0834 0.9842 1
Brugia malayi Histone deacetylase 1 0.0822 0.9688 0.9844
Schistosoma mansoni retinoic acid receptor RXR 0.0245 0.2288 0.2288
Schistosoma mansoni histone deacetylase 4 5 0.0834 0.9842 0.9842
Schistosoma mansoni histone deacetylase 0.0822 0.9688 0.9688
Echinococcus granulosus histone deacetylase 1 0.0822 0.9688 0.9688
Echinococcus granulosus histone deacetylase 6 0.0834 0.9842 0.9842
Schistosoma mansoni histone deacetylase hda2 0.0847 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0822 0.9688 0.9744
Echinococcus multilocularis histone deacetylase 3 0.0822 0.9688 0.9688
Brugia malayi histone deacetylase 1 (HD1) 0.0822 0.9688 0.9844
Trichomonas vaginalis histone deacetylase, putative 0.0822 0.9688 0.5
Trypanosoma brucei histone deacetylase 4 0.0834 0.9842 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0822 0.9688 0.9744
Entamoeba histolytica histone deacetylase, putative 0.0822 0.9688 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0822 0.9688 0.9844
Echinococcus multilocularis histone deacetylase 6 0.0847 1 1
Leishmania major histone deacetylase, putative 0.0834 0.9842 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0822 0.9688 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0822 0.9688 0.5
Loa Loa (eye worm) hypothetical protein 0.0481 0.5317 0.5402
Schistosoma mansoni histone deacetylase 0.0822 0.9688 0.9688
Echinococcus multilocularis histone deacetylase 6 0.0834 0.9842 0.9842
Trichomonas vaginalis histone deacetylase, putative 0.0822 0.9688 0.5
Loa Loa (eye worm) hypothetical protein 0.0469 0.5158 0.5241
Loa Loa (eye worm) histone deacetylase 11 0.0543 0.6103 0.6202
Loa Loa (eye worm) hypothetical protein 0.0366 0.3837 0.3898
Trichomonas vaginalis histone deacetylase, putative 0.0822 0.9688 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0465 0.5103 0.5185
Brugia malayi Histone deacetylase family protein 0.0834 0.9842 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.142 0.1443
Schistosoma mansoni histone deacetylase hda2 0.0366 0.3837 0.3837
Loa Loa (eye worm) hypothetical protein 0.0447 0.4878 0.4957
Giardia lamblia Histone deacetylase 0.0822 0.9688 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0834 0.9842 0.9842
Loa Loa (eye worm) histone deacetylase 7A 0.0834 0.9842 1
Plasmodium vivax histone deacetylase 1, putative 0.0822 0.9688 0.9588
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0822 0.9688 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 56 uM Antiproliferative activity against human HT29 cells ChEMBL. 18023585
GI50 (functional) = 56 uM Antiproliferative activity against human HT29 cells ChEMBL. 18023585
IC50 (functional) = 17 uM In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1210 cell line ChEMBL. 14584955
IC50 (functional) = 17 uM In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1210 cell line ChEMBL. 14584955
IC50 (functional) = 25 uM In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29 cell line ChEMBL. 14584955
IC50 (functional) = 25 uM In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29 cell line ChEMBL. 14584955
IC50 (functional) = 27 uM In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line ChEMBL. 14584955
IC50 (functional) = 27 uM In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line ChEMBL. 14584955
IC50 (functional) = 28 uM In vitro cytotoxic activity required to inhibit human chronic myelogenous leukemia K-562 cell line ChEMBL. 14584955
IC50 (functional) = 28 uM In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell line ChEMBL. 14584955
IC50 (functional) = 28 uM In vitro cytotoxic activity required to inhibit human chronic myelogenous leukemia K-562 cell line ChEMBL. 14584955
IC50 (functional) = 28 uM In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell line ChEMBL. 14584955
IC50 (functional) = 52 uM In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast adenocarcinoma MCF-7 cell line ChEMBL. 14584955
IC50 (functional) = 52 uM In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast adenocarcinoma MCF-7 cell line ChEMBL. 14584955

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 14584955

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

2 literature references were collected for this gene.

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