Detailed information for compound 1628116

Basic information

Technical information
  • TDR Targets ID: 1628116
  • Name: 2-(3-Chloropropyl)-2,3-dihydro-1,4-benzodioxi ne
  • MW: 212.673 | Formula: C11H13ClO2
  • H donors: 0 H acceptors: 0 LogP: 3.01 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCCC1COc2c(O1)cccc2
  • InChi: 1S/C11H13ClO2/c12-7-3-4-9-8-13-10-5-1-2-6-11(10)14-9/h1-2,5-6,9H,3-4,7-8H2
  • InChiKey: SDQZGFJYKGIPLO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC659150
  • NCI60_020818
  • AIDS-142157
  • AIDS142157

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 cruzi mitogen-activated protein kinase 11, putative 0.1029 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0324 0.2958 0.2958
Loa Loa (eye worm) phosphatidylinositol 3 0.0059 0.0313 0.0313
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0125 0.0974 0.0844
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0091 0.0633 0.0497
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1029 1 1
Trypanosoma brucei protein kinase, putative 0.1029 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0091 0.0633 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.1029 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0065 0.037 0.037
Onchocerca volvulus 0.0028 0 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0125 0.0974 0.0844
Echinococcus granulosus mitogen activated protein kinase 3 0.1029 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0091 0.0633 0.0497
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.0633 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0918 0.8896 0.888
Brugia malayi Stress-activated protein kinase jnk-1 0.0918 0.8896 0.8896
Loa Loa (eye worm) hypothetical protein 0.0091 0.0633 0.0633
Echinococcus granulosus c-Jun N-terminal kinases 0.0918 0.8896 0.888
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1029 1 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.006 0.032 0.018
Echinococcus multilocularis microtubule associated protein 2 0.0802 0.7736 0.7703
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1029 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0193 0.1654 0.1384
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0091 0.0633 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0065 0.037 0.2237
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.0633 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0404 0.0404
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0065 0.037 0.0231
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.006 0.032 1
Giardia lamblia Kinase, CMGC MAPK 0.1029 1 1
Echinococcus granulosus mitogen activated protein kinase 0.1029 1 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0918 0.8896 0.888
Entamoeba histolytica hypothetical protein 0.0042 0.0142 0.0861
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.017 0.1424 0.1424
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1029 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1029 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.0633 1
Brugia malayi Probable ClpP-like protease 0.0091 0.0633 0.0633
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0091 0.0633 1
Entamoeba histolytica hypothetical protein 0.0042 0.0142 0.0861
Entamoeba histolytica hypothetical protein 0.0042 0.0142 0.0861
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0363 0.3352 0.3256
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0125 0.0974 0.0974
Echinococcus multilocularis mitogen activated protein kinase 0.1029 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1029 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0193 0.1654 0.1333
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0193 0.1654 0.1333
Entamoeba histolytica hypothetical protein 0.0154 0.126 0.7618
Trichomonas vaginalis CMGC family protein kinase 0.1029 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0802 0.7736 0.7703
Brugia malayi hypothetical protein 0.0042 0.0142 0.0142
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0918 0.8896 0.8896
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0091 0.0633 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.0633 0.0597
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0065 0.037 0.0059
Trichomonas vaginalis CMGC family protein kinase 0.1029 1 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0363 0.3352 0.3256
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0093 0.0656 0.0488
Trichomonas vaginalis CMGC family protein kinase 0.1029 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1029 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0133 0.105 0.0706
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0193 0.1654 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.006 0.032 1
Entamoeba histolytica hypothetical protein 0.0042 0.0142 0.0861
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0133 0.105 0.0706
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0086 0.058 0.3508
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0065 0.037 0.2237
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0154 0.126 0.7618
Echinococcus granulosus microtubule associated protein 2 0.0802 0.7736 0.7703
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0091 0.0633 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1029 1 1
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0031 0.0038 0.0593
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.0633 1
Schistosoma mansoni serine/threonine protein kinase 0.1029 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0193 0.1654 0.1384
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.0633 0.0597
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0187 0.1596 0.9655
Loa Loa (eye worm) hypothetical protein 0.0125 0.0974 0.0974
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.006 0.032 0.5056
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0193 0.1654 0.1333
Schistosoma mansoni peptidase Clp (S14 family) 0.0091 0.0633 0.0497
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0363 0.3352 0.3256
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0193 0.1654 0.1654
Echinococcus granulosus peptidase Clp S14 family 0.006 0.032 0.018
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1029 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5 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) -4.361 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 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 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal 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 ACHN Renal 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 UO-31 Renal 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 HL-60(TB) Leukemia 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 SK-MEL-5 Melanoma 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 SF-539 Central Nervous System 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 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 MALME-3M Melanoma 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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