Detailed information for compound 1766227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 192.254 | Formula: C12H16O2
  • H donors: 1 H acceptors: 2 LogP: 1.79 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C[C@]23[C@](C1)(CCC2)CC(=O)C3=C
  • InChi: 1S/C12H16O2/c1-8-10(14)7-11-3-2-4-12(8,11)6-9(13)5-11/h9,13H,1-7H2/t9-,11-,12+/m0/s1
  • InChiKey: IZGISEADGNHGAL-ZMLRMANQSA-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
Echinococcus multilocularis para nitrobenzyl esterase 0.058 0.1636 0.1636
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.0172 0.0439 0.0439
Echinococcus granulosus BC026374 protein S09 family 0.058 0.1636 0.1636
Onchocerca volvulus 0.0193 0.0502 0.0522
Onchocerca volvulus 0.058 0.1636 1
Echinococcus multilocularis neuroligin 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.058 0.1636 0.1636
Loa Loa (eye worm) acetylcholinesterase 1 0.3435 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.058 0.1636 0.1636
Brugia malayi Carboxylesterase family protein 0.058 0.1636 0.1636
Trichomonas vaginalis spcc417.12 protein, putative 0.058 0.1636 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3435 1 1
Loa Loa (eye worm) hypothetical protein 0.3435 1 1
Echinococcus multilocularis acetylcholinesterase 0.3435 1 1
Brugia malayi Pleckstrin Homology Domain 0.0027 0.0015 0.0015
Brugia malayi C1-like domain containing protein 0.0194 0.0504 0.0504
Schistosoma mansoni neuroligin 3 (S09 family) 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.0193 0.0502 0.0502
Loa Loa (eye worm) hypothetical protein 0.058 0.1636 0.1636
Loa Loa (eye worm) carboxylesterase 0.058 0.1636 0.1636
Brugia malayi hypothetical protein 0.058 0.1636 0.1636
Onchocerca volvulus 0.058 0.1636 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.058 0.1636 0.1636
Onchocerca volvulus 0.0199 0.0519 0.0664
Echinococcus granulosus para nitrobenzyl esterase 0.058 0.1636 0.1636
Brugia malayi Carboxylesterase family protein 0.3435 1 1
Onchocerca volvulus 0.058 0.1636 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0194 0.0504 0.0504
Echinococcus multilocularis carboxylesterase 5A 0.3435 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.3435 1 1
Onchocerca volvulus 0.058 0.1636 1
Loa Loa (eye worm) carboxylesterase 0.3435 1 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0194 0.0504 0.0504
Mycobacterium tuberculosis Carboxylesterase LipT 0.058 0.1636 0.5
Onchocerca volvulus 0.058 0.1636 1
Loa Loa (eye worm) carboxylesterase 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.058 0.1636 0.1636
Echinococcus granulosus neuroligin 0.058 0.1636 0.1636
Schistosoma mansoni vav2 0.0027 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0172 0.0439 0.0439
Loa Loa (eye worm) hypothetical protein 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.058 0.1636 0.1636
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.058 0.1636 0.1636
Schistosoma mansoni protein kinase C mu 0.0194 0.0504 0.0504
Schistosoma mansoni gliotactin 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.0199 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.058 0.1636 0.1636
Echinococcus granulosus acetylcholinesterase 0.3435 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.058 0.1636 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.058 0.1636 0.5
Brugia malayi Carboxylesterase family protein 0.058 0.1636 0.1636
Schistosoma mansoni acetylcholinesterase 0.058 0.1636 0.1636
Echinococcus granulosus acetylcholinesterase 0.3435 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.058 0.1636 0.5
Echinococcus multilocularis acetylcholinesterase 0.3435 1 1
Brugia malayi Carboxylesterase family protein 0.058 0.1636 0.1636
Loa Loa (eye worm) hypothetical protein 0.0027 0.0015 0.0015
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.058 0.1636 0.1636
Brugia malayi Carboxylesterase family protein 0.058 0.1636 0.1636
Echinococcus granulosus myotubularin protein 13 0.0027 0.0015 0.0015
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0173 0.0441 0.0441
Echinococcus multilocularis myotubularin protein 13 0.0027 0.0015 0.0015
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.058 0.1636 0.1636
Mycobacterium ulcerans carboxylesterase, LipT 0.058 0.1636 0.5
Echinococcus granulosus carboxylesterase 5A 0.3435 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.068 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) -5.443 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.98 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) -4.773 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) -4.714 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) -4.71 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) -4.661 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) -4.592 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) -4.425 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

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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