Detailed information for compound 1412279

Basic information

Technical information
  • TDR Targets ID: 1412279
  • Name: 1-[2-[2-hydroxy-3-(2-methylpropoxy)propyl]hex anoylamino]-3-phenylthiourea
  • MW: 395.559 | Formula: C20H33N3O3S
  • H donors: 3 H acceptors: 2 LogP: 4.34 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(C(=O)NN=C(Nc1ccccc1)S)CC(COCC(C)C)O
  • InChi: 1S/C20H33N3O3S/c1-4-5-9-16(12-18(24)14-26-13-15(2)3)19(25)22-23-20(27)21-17-10-7-6-8-11-17/h6-8,10-11,15-16,18,24H,4-5,9,12-14H2,1-3H3,(H,22,25)(H2,21,23,27)
  • InChiKey: CJRFZUOUSOMGQN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(2-hydroxy-3-isobutoxy-propyl)hexanoylamino]-3-phenyl-thiourea
  • 1-[[2-(2-hydroxy-3-isobutoxypropyl)-1-oxohexyl]amino]-3-phenylthiourea
  • 1-[2-[2-hydroxy-3-(2-methylpropoxy)propyl]hexanoylamino]-3-phenyl-thiourea
  • MLS000587033
  • SMR000211122
  • STOCK3S-91426

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0587 0.4953 0.4953
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0937 0.8099 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0335 0.0414
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1935 0.1935
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0335 0.0414
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0335 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2247 0.5
Onchocerca volvulus 0.0286 0.2247 0.2774
Echinococcus granulosus tumor protein p63 0.0408 0.3343 0.4128
Loa Loa (eye worm) hypothetical protein 0.1149 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0335 0.0414
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0335 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0335 0.0414
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0937 0.8099 0.8099
Trypanosoma brucei C-8 sterol isomerase, putative 0.1149 1 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.1935 0.1935
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0335 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.3343 0.4128
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0335 0.5
Brugia malayi vesicular acetylcholine transporter unc-17 0.0937 0.8099 0.8099
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0335 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0937 0.8099 1
Onchocerca volvulus 0.006 0.0213 0.0263
Loa Loa (eye worm) hypothetical protein 0.006 0.0213 0.0213
Echinococcus multilocularis vesicular acetylcholine transporter 0.0937 0.8099 1
Leishmania major C-8 sterol isomerase-like protein 0.1149 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1149 1 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0937 0.8099 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0213 0.0263

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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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