Detailed information for compound 1632494

Basic information

Technical information
  • TDR Targets ID: 1632494
  • Name: 5-methyl-2-propan-2-yl-4-thiocyanatophenol
  • MW: 207.292 | Formula: C11H13NOS
  • H donors: 1 H acceptors: 2 LogP: 3.62 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CSc1cc(C(C)C)c(cc1C)O
  • InChi: 1S/C11H13NOS/c1-7(2)9-5-11(14-6-12)8(3)4-10(9)13/h4-5,7,13H,1-3H3
  • InChiKey: JCBPZRGUDJXNCD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-isopropyl-5-methyl-4-thiocyanato-phenol
  • 2-isopropyl-5-methyl-4-thiocyanatophenol
  • 5-methyl-2-propan-2-yl-4-thiocyanato-phenol
  • 6074-31-3
  • Thymol thiocyanate
  • NSC31029
  • NSC4698
  • Oprea1_316078
  • 3-06-00-04676 (Beilstein Handbook Reference)
  • 5-Hydroxycarvacryl thiocyanate
  • AI3-19642
  • BRN 2967583
  • NSC 31029
  • NSC 4698
  • Thiocyanic acid, 4-hydroxy-2-methyl-5-(1-methylethyl)phenyl ester
  • Thiocyanic acid, 5-hydroxycarvacryl ester
  • NCI60_004105
  • ZINC00165572

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
Brugia malayi Protein kinase domain containing protein 0.2571 0.6112 0.6112
Schistosoma mansoni hypothetical protein 0.048 0.0691 1
Loa Loa (eye worm) TK/ALK protein kinase 0.407 0.9996 1
Echinococcus multilocularis MAM 0.048 0.0691 0.113
Loa Loa (eye worm) hypothetical protein 0.048 0.0691 0.0691
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0226 0.0031 0.0031
Loa Loa (eye worm) TK protein kinase 0.2571 0.6112 0.6114
Loa Loa (eye worm) hypothetical protein 0.2509 0.595 0.5952
Brugia malayi Immunoglobulin I-set domain containing protein 0.0226 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.048 0.0691 0.0691
Brugia malayi hypothetical protein 0.048 0.0691 0.0691
Schistosoma mansoni hypothetical protein 0.048 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.048 0.0691 0.0691
Echinococcus granulosus MAM 0.048 0.0691 0.113
Onchocerca volvulus 0.053 0.0821 1
Loa Loa (eye worm) hypothetical protein 0.3527 0.859 0.8593
Echinococcus multilocularis tyrosine protein kinase 0.2571 0.6112 1
Echinococcus granulosus tyrosine protein kinase 0.2571 0.6112 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.969 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.81 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.807 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.79 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.765 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.76 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.707 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.455 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (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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