Detailed information for compound 1620066

Basic information

Technical information
  • TDR Targets ID: 1620066
  • Name: 3-chloro-7-(2-hydroxy-3-propan-2-yloxypropoxy )-4-methylchromen-2-one
  • MW: 326.772 | Formula: C16H19ClO5
  • H donors: 1 H acceptors: 2 LogP: 2.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1ccc2c(c1)oc(=O)c(c2C)Cl)COC(C)C
  • InChi: 1S/C16H19ClO5/c1-9(2)20-7-11(18)8-21-12-4-5-13-10(3)15(17)16(19)22-14(13)6-12/h4-6,9,11,18H,7-8H2,1-3H3
  • InChiKey: WOLCQMQHVGPURS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-chloro-7-(2-hydroxy-3-isopropoxy-propoxy)-4-methyl-chromen-2-one
  • 3-chloro-7-(2-hydroxy-3-isopropoxypropoxy)-4-methyl-2-chromenone
  • 3-chloro-7-(2-hydroxy-3-isopropoxy-propoxy)-4-methyl-coumarin
  • 3-chloro-7-(2-hydroxy-3-propan-2-yloxy-propoxy)-4-methyl-chromen-2-one
  • NCI60_023775
  • 3-Chloro-7-(2-hydroxy-3-isopropoxypropoxy)-4-methyl-2H-chromen-2-one
  • AIDS-144834
  • AIDS144834
  • NSC668273

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
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0989 0.3309 0.3113
Plasmodium falciparum DNA topoisomerase 2 0.0157 0.0286 0.5
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.0157 0.0286 0.5
Plasmodium falciparum endoplasmin, putative 0.0157 0.0286 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0021 0.0021
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.0157 0.0286 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0157 0.0286 0.5
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0989 0.3309 0.3113
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0157 0.0286 0.5
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.0157 0.0286 0.5
Schistosoma mansoni heat shock protein 0.0157 0.0286 0.0265
Brugia malayi heat shock protein 90 0.0157 0.0286 0.0265
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0157 0.0286 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0157 0.0286 0.0286
Giardia lamblia Pms1-like protein 0.0157 0.0286 0.5
Mycobacterium tuberculosis Probable two component sensor kinase 0.0157 0.0286 0.5
Brugia malayi Endoplasmin precursor 0.0157 0.0286 0.0265
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0157 0.0286 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0157 0.0286 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0021 0.0021
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0157 0.0286 0.5
Mycobacterium tuberculosis Two component sensor kinase [second part] 0.0157 0.0286 0.5
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.0157 0.0286 0.5
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0157 0.0286 0.0265
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0157 0.0286 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0157 0.0286 0.5
Brugia malayi Probable DNA topoisomerase II 0.0157 0.0286 0.0265
Trichomonas vaginalis endoplasmin, putative 0.0157 0.0286 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0157 0.0286 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0157 0.0286 0.5
Mycobacterium tuberculosis Possible two component sensor kinase 0.0157 0.0286 0.5
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0157 0.0286 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0157 0.0286 0.5
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0157 0.0286 0.5
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0157 0.0286 0.5
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0157 0.0286 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0157 0.0286 1
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0157 0.0286 0.5
Plasmodium falciparum heat shock protein 90 0.0157 0.0286 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0157 0.0286 0.5
Schistosoma mansoni endoplasmin 0.0157 0.0286 0.0265
Schistosoma mansoni endoplasmin 0.0157 0.0286 0.0265
Schistosoma mansoni heat shock protein 0.0157 0.0286 0.0265
Schistosoma mansoni pyruvate dehydrogenase 0.267 0.9428 0.9427
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0157 0.0286 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0157 0.0286 0.5
Giardia lamblia Heat shock protein HSP 90-alpha 0.0157 0.0286 0.5
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.0157 0.0286 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.267 0.9428 0.9427
Trichomonas vaginalis heat shock protein, putative 0.0157 0.0286 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.0286 0.0286
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0157 0.0286 0.5
Mycobacterium ulcerans putative regultory protein 0.0157 0.0286 0.5
Plasmodium vivax endoplasmin, putative 0.0157 0.0286 0.5
Loa Loa (eye worm) endoplasmin 0.0157 0.0286 0.0286
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1146 0.3882 1
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.0157 0.0286 0.5
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0157 0.0286 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0157 0.0286 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0157 0.0286 1
Mycobacterium ulcerans two component sensor kinase MprB 0.0157 0.0286 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.0157 0.0286 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.0157 0.0286 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0157 0.0286 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0157 0.0286 0.5
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0157 0.0286 0.5
Mycobacterium leprae Probable two component sensor kinase MprB 0.0157 0.0286 0.5
Plasmodium vivax heat shock protein 86, putative 0.0157 0.0286 0.5
Plasmodium vivax hypothetical protein, conserved 0.0157 0.0286 0.5
Loa Loa (eye worm) heat shock protein 90 0.0157 0.0286 0.0286
Mycobacterium tuberculosis Conserved protein 0.0157 0.0286 0.5
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0989 0.3309 0.3113
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0157 0.0286 0.5
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0157 0.0286 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0157 0.0286 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0157 0.0286 0.0265
Trichomonas vaginalis heat shock protein, putative 0.0157 0.0286 0.5
Mycobacterium leprae Probable two-component sensor kinase 0.0157 0.0286 0.5
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0157 0.0286 0.5
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0989 0.3309 0.8409
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0157 0.0286 0.5
Loa Loa (eye worm) hypothetical protein 0.0157 0.0286 0.0286
Trichomonas vaginalis sensor histidine kinase, putative 0.0157 0.0286 0.5
Mycobacterium ulcerans two component regulator - sensor kinase 0.0157 0.0286 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0157 0.0286 0.5
Schistosoma mansoni DNA topoisomerase II 0.0157 0.0286 0.0265
Trichomonas vaginalis DNA topoisomerase II, putative 0.0157 0.0286 0.5
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0157 0.0286 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0157 0.0286 0.5
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0157 0.0286 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0157 0.0286 0.5
Plasmodium vivax DNA gyrase subunit B, putative 0.0157 0.0286 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.656 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
GI50 (functional) -4.456 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) -4.395 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.356 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) -4.318 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.002 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 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.