Detailed information for compound 1396579

Basic information

Technical information
  • TDR Targets ID: 1396579
  • Name: 1-chroman-3-yl-3-(2-ethyl-6-methylphenyl)urea
  • MW: 310.39 | Formula: C19H22N2O2
  • H donors: 2 H acceptors: 1 LogP: 3.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1NC(=O)NC1COc2c(C1)cccc2)C
  • InChi: 1S/C19H22N2O2/c1-3-14-9-6-7-13(2)18(14)21-19(22)20-16-11-15-8-4-5-10-17(15)23-12-16/h4-10,16H,3,11-12H2,1-2H3,(H2,20,21,22)
  • InChiKey: KGAANCWSDZHAMJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-chroman-3-yl-3-(2-ethyl-6-methyl-phenyl)urea
  • 1-(3-chromanyl)-3-(2-ethyl-6-methylphenyl)urea
  • G765-0132
  • NCGC00133913-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.1498 0.4235 0.5733
Entamoeba histolytica glycogen phosphorylase, putative 0.0942 0.2624 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0504 0.1355 0.1355
Trypanosoma cruzi cysteine peptidase, putative 0.0036 0.0001 0.5
Mycobacterium ulcerans hydrolase 0.0919 0.2559 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0098 0.0179 0.0424
Schistosoma mansoni hypothetical protein 0.107 0.2997 0.7076
Entamoeba histolytica glycogen phosphorylase, putative 0.0942 0.2624 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0919 0.2559 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.1674 0.4746 0.6849
Onchocerca volvulus 0.0755 0.2083 0.2949
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0942 0.2624 0.5
Schistosoma mansoni glycogen phosphorylase 0.0407 0.1075 0.2539
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.013 0.0273 0.0273
Echinococcus granulosus tm gpcr rhodopsin 0.0504 0.1355 0.1355
Onchocerca volvulus Glycogen phosphorylase homolog 0.0942 0.2624 0.3742
Echinococcus multilocularis tumor protein p63 0.0408 0.1078 0.1078
Onchocerca volvulus Matrilysin homolog 0.0755 0.2083 0.2949
Loa Loa (eye worm) matrixin family protein 0.1674 0.4746 0.6437
Brugia malayi Matrixin family protein 0.0755 0.2083 0.2839
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0919 0.2559 0.3489
Trypanosoma cruzi cruzipain precursor, putative 0.0036 0.0001 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.094 0.2619 0.6185
Brugia malayi Matrixin family protein 0.2568 0.7336 1
Chlamydia trachomatis glycogen phosphorylase 0.0942 0.2624 0.5
Loa Loa (eye worm) hypothetical protein 0.0755 0.2083 0.2771
Loa Loa (eye worm) hypothetical protein 0.0755 0.2083 0.2771
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.013 0.0273 0.0273
Leishmania major cathepsin L-like protease 0.0036 0.0001 0.5
Brugia malayi Matrixin family protein 0.0755 0.2083 0.2839
Loa Loa (eye worm) hypothetical protein 0.0919 0.2559 0.3427
Brugia malayi carbohydrate phosphorylase 0.0942 0.2624 0.3577
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0098 0.0179 0.0245
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0208 0.0497 0.1174
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Schistosoma mansoni glycogen phosphorylase 0.0942 0.2624 0.6197
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0098 0.0179 0.0179
Leishmania major cathepsin L-like protease 0.0036 0.0001 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.0755 0.2083 0.2771
Echinococcus multilocularis Glycosyl transferase, family 35 0.0942 0.2624 0.2624
Loa Loa (eye worm) matrixin family protein 0.2568 0.7336 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0098 0.0179 0.0179
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1498 0.4235 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0068 0.0162
Trichomonas vaginalis glycogen phosphorylase, putative 0.0942 0.2624 0.5
Onchocerca volvulus 0.107 0.2997 0.4287
Brugia malayi Matrixin family protein 0.0755 0.2083 0.2839
Leishmania major cathepsin L-like protease 0.0036 0.0001 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0036 0.0001 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0942 0.2624 0.2624
Mycobacterium leprae PROBABLE HYDROLASE 0.0919 0.2559 0.5
Giardia lamblia Glycogen phosphorylase 0.0942 0.2624 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.0942 0.2624 0.2624
Loa Loa (eye worm) hypothetical protein 0.0436 0.116 0.1501
Trypanosoma cruzi cysteine peptidase, putative 0.0036 0.0001 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.1078 0.1078
Loa Loa (eye worm) glycogen phosphorylase 0.0942 0.2624 0.3517
Echinococcus multilocularis adam 17 protease 0.0208 0.0497 0.0497
Brugia malayi Hemopexin family protein 0.107 0.2997 0.4085
Brugia malayi Matrixin family protein 0.0755 0.2083 0.2839
Echinococcus granulosus adam 17 protease 0.0228 0.0557 0.0557
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0036 0.0001 0.5
Onchocerca volvulus Matrilysin homolog 0.2417 0.6899 1
Echinococcus granulosus glycogen phosphorylase 0.0942 0.2624 0.2624
Echinococcus multilocularis glycogen phosphorylase 0.0942 0.2624 0.2624
Echinococcus granulosus glycogen phosphorylase 0.0942 0.2624 0.2624
Schistosoma mansoni glycogen phosphorylase 0.0942 0.2624 0.6197

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.01 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 158.4893 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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