Detailed information for compound 1607464

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.938 | Formula: C21H32ClNO
  • H donors: 0 H acceptors: 1 LogP: 5.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1ccc(cc1)C(/C=C/1\CCC(C1=O)CN(C)C)C)C.Cl
  • InChi: 1S/C21H31NO.ClH/c1-15(2)12-17-6-8-18(9-7-17)16(3)13-19-10-11-20(21(19)23)14-22(4)5;/h6-9,13,15-16,20H,10-12,14H2,1-5H3;1H/b19-13+;
  • InChiKey: AZWGVADTJQETFH-XTWSRORZSA-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
Trichomonas vaginalis AGC family protein kinase 0.0381 1 1
Giardia lamblia Kinase, AGC PKA 0.0246 0.6229 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0129 0.2941 0.2671
Echinococcus granulosus nervana 2 0.0243 0.6153 0.8984
Trichomonas vaginalis AGC family protein kinase 0.0381 1 1
Toxoplasma gondii AGC kinase 0.037 0.9707 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0257 0.6522 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0246 0.6229 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0257 0.6522 0.5109
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.2889 0.2564
Echinococcus multilocularis nervana 2 0.0243 0.6153 0.8984
Schistosoma mansoni serine/threonine kinase 0.0127 0.2889 0.2564
Trypanosoma cruzi Protein kinase B 0.0257 0.6522 1
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.2889 0.2564
Loa Loa (eye worm) AGC/AKT protein kinase 0.0381 1 1
Schistosoma mansoni atypical protein kinase C 0.0127 0.2889 0.2564
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.2889 0.2564
Echinococcus granulosus serine/threonine protein kinase 0.0257 0.6522 1
Trichomonas vaginalis AGC family protein kinase 0.0127 0.2889 0.0107
Echinococcus granulosus Glutaredoxin protein 5 0.0243 0.6153 0.8984
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.2889 0.2564
Trichomonas vaginalis AGC family protein kinase 0.0381 1 1
Echinococcus multilocularis rac serine:threonine kinase 0.0257 0.6522 1
Entamoeba histolytica protein kinase, putative 0.037 0.9707 0.9589
Entamoeba histolytica protein kinase, putative 0.0381 1 1
Entamoeba histolytica protein kinase, putative 0.0381 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0257 0.6522 1
Entamoeba histolytica protein kinase 2, putative 0.0246 0.6229 0.4697
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0246 0.6229 0.9195
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0243 0.6153 0.8984
Trichomonas vaginalis AGC family protein kinase 0.0381 1 1
Trichomonas vaginalis AGC family protein kinase 0.0127 0.2889 0.0107
Trichomonas vaginalis AGC family protein kinase 0.0137 0.3181 0.0514
Trypanosoma brucei RNA helicase, putative 0.0082 0.1636 0.1636
Echinococcus granulosus nervana 2 0.0243 0.6153 0.8984
Echinococcus multilocularis nervana 2 0.0243 0.6153 0.8984
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.2889 0.2564
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0246 0.6229 0.9195
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.037 0.9707 0.9589
Trichomonas vaginalis AGC family protein kinase 0.0381 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0246 0.6229 0.9195
Schistosoma mansoni serine/threonine protein kinase 0.0127 0.2889 0.2564
Entamoeba histolytica PH domain containing protein kinase, putative 0.0257 0.6522 0.5109
Brugia malayi p70 ribosomal S6 kinase beta 0.037 0.9707 0.9589
Trichomonas vaginalis AGC family protein kinase 0.0127 0.2889 0.0107
Trypanosoma brucei rac serine-threonine kinase, putative 0.0381 1 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0243 0.6153 0.8984
Trichomonas vaginalis AGC family protein kinase 0.0381 1 1
Trichomonas vaginalis AGC family protein kinase 0.0381 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0257 0.6522 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0246 0.6229 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0243 0.6153 0.8984

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.251 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) -4.998 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) -4.993 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) -4.964 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) -4.942 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) -4.931 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) -4.901 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) -4.782 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) -4.77 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) -4.722 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) -4.713 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN 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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