Detailed information for compound 1589375

Basic information

Technical information
  • TDR Targets ID: 1589375
  • Name: NCI60_007321
  • MW: 180.287 | Formula: C12H20O
  • H donors: 1 H acceptors: 1 LogP: 2.88 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@]1(O)CC[C@]2([C@@H]1C1CCCC21)C
  • InChi: 1S/C12H20O/c1-11-6-7-12(2,13)10(11)8-4-3-5-9(8)11/h8-10,13H,3-7H2,1-2H3/t8?,9?,10-,11+,12+/m0/s1
  • InChiKey: FQXBWZZZRBCNIJ-JEDMMJBGSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Entamoeba histolytica protein kinase domain containing protein 0.0183 0.5997 0.828
Plasmodium vivax hypothetical protein, conserved 0.0119 0.3134 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0211 0.7243 1
Echinococcus granulosus dual specificity 0.0211 0.7243 0.7333
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0183 0.5997 0.828
Brugia malayi endochitinase 0.0084 0.1561 0.1581
Schistosoma mansoni serine/threonine protein kinase 0.0211 0.7243 0.7333
Mycobacterium tuberculosis Possible chitinase 0.0064 0.0659 0.5
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0211 0.7243 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0211 0.7243 0.7243
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.7243 1
Leishmania major chitinase 0.0075 0.1155 0.1595
Echinococcus granulosus dual specificity 0.0183 0.5997 0.6072
Loa Loa (eye worm) hypothetical protein 0.0119 0.3134 0.3134
Entamoeba histolytica chitinase, putative 0.0075 0.1155 0.1595
Onchocerca volvulus Putative endochitinase 0.0084 0.1561 0.2052
Brugia malayi hypothetical protein 0.027 0.9876 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0183 0.5997 0.5997
Echinococcus multilocularis serine:threonine protein kinase haspin 0.027 0.9876 1
Brugia malayi Endochitinase 0.0084 0.1561 0.1581
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.7243 1
Echinococcus multilocularis dual specificity 0.0211 0.7243 0.7333
Entamoeba histolytica protein kinase, putative 0.0183 0.5997 0.828
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.7243 1
Brugia malayi endochitinase 0.0075 0.1155 0.117
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0119 0.3134 0.3173
Echinococcus multilocularis dual specificity 0.0183 0.5997 0.6072
Loa Loa (eye worm) cuticular endochitinase 0.0075 0.1155 0.1155
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.7243 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5874 0.5874
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.7243 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5874 0.5874
Loa Loa (eye worm) microfilarial chitinase 0.0073 0.1065 0.1065
Giardia lamblia Kinase, CMGC DYRK 0.0211 0.7243 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0211 0.7243 1
Loa Loa (eye worm) haspin protein kinase 0.027 0.9876 0.9876
Trichomonas vaginalis CMGC family protein kinase 0.0211 0.7243 1
Schistosoma mansoni serine/threonine protein kinase 0.0183 0.5997 0.6072
Entamoeba histolytica protein kinase domain containing protein 0.0211 0.7243 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.3134 0.3134
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0183 0.5997 0.828
Onchocerca volvulus 0.0119 0.3134 1
Schistosoma mansoni hypothetical protein 0.0119 0.3134 0.3173
Mycobacterium ulcerans chitinase/cellulase 0.0064 0.0659 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.027 0.9876 1
Entamoeba histolytica protein kinase, putative 0.0211 0.7243 1
Onchocerca volvulus 0.0119 0.3134 1
Echinococcus granulosus dual specificity 0.0211 0.7243 0.7333
Plasmodium falciparum conserved protein, unknown function 0.0119 0.3134 1
Echinococcus multilocularis dual specificity 0.0211 0.7243 0.7333
Echinococcus granulosus serine:threonine protein kinase haspin 0.027 0.9876 1
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0119 0.3134 0.3173
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0211 0.7243 0.7333
Echinococcus granulosus dual specificity 0.0211 0.7243 0.7333
Echinococcus granulosus serine:threonine protein kinase haspin 0.027 0.9876 1
Onchocerca volvulus Putative endochitinase 0.0084 0.1561 0.2052
Schistosoma mansoni hypothetical protein 0.027 0.9876 1
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0119 0.3134 0.3173
Brugia malayi GSG2 0.027 0.9876 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0659 0.0659
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0211 0.7243 1
Mycobacterium ulcerans chitinase/cellulase 0.0064 0.0659 0.5
Onchocerca volvulus Putative endochitinase 0.0084 0.1561 0.2052
Entamoeba histolytica protein kinase, putative 0.0183 0.5997 0.828
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0183 0.5997 0.828
Echinococcus multilocularis dual specificity 0.0211 0.7243 0.7333
Loa Loa (eye worm) haspin protein kinase 0.027 0.9876 0.9876
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0183 0.5997 0.828
Echinococcus multilocularis serine:threonine protein kinase haspin 0.027 0.9876 1
Entamoeba histolytica hypothetical protein 0.0183 0.5997 0.828
Brugia malayi Protein kinase domain containing protein 0.0183 0.5997 0.6072
Loa Loa (eye worm) chitinase I 0.0075 0.1155 0.1155

Activities

Activity type Activity value Assay description Source 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 NCI-H23 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 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 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 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 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 MALME-3M 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 SK-MEL-5 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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