Detailed information for compound 1615165

Basic information

Technical information
  • TDR Targets ID: 1615165
  • Name: (Z,3Z)-1,2-dichloro-N,N-diethyl-3-(3-methoxy- 7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ylid ene)-3-nitroprop-1-en-1-amine hydrochloride
  • MW: 394.681 | Formula: C15H18Cl3N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(/C(=C(\C(=C/1\Nc2c1cc(cc2)OC)\[N+](=O)[O-])/Cl)/Cl)CC.Cl
  • InChi: 1S/C15H17Cl2N3O3.ClH/c1-4-19(5-2)15(17)12(16)14(20(21)22)13-10-8-9(23-3)6-7-11(10)18-13;/h6-8,18H,4-5H2,1-3H3;1H/b14-13-,15-12+;
  • InChiKey: MFZOABHVBKZKRN-INWZTCDFSA-N  

Network

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Synonyms

  • (Z,3Z)-1,2-dichloro-N,N-diethyl-3-(3-methoxy-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ylidene)-3-nitro-prop-1-en-1-amine hydrochloride
  • [(Z,3Z)-1,2-dichloro-3-(3-methoxy-7-azabicyclo[4.2.0]octa-1(6),2,4-trien-8-ylidene)-3-nitro-prop-1-enyl]-diethyl-amine hydrochloride
  • NSC710284

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
Brugia malayi hypothetical protein 0.0243 0.0018 0.0045
Onchocerca volvulus 0.0742 0.0378 0.2681
Loa Loa (eye worm) hypothetical protein 0.0243 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.2103 0.1361 0.1361
Echinococcus granulosus expressed conserved protein 0.0795 0.0417 0.04
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0355 0.0099 0.5
Brugia malayi Trypsin family protein 0.0243 0.0018 0.0045
Schistosoma mansoni na/ca exchanger 0.0355 0.0099 0.0081
Plasmodium falciparum cysteine repeat modular protein 1 0.0742 0.0378 1
Trichomonas vaginalis conserved hypothetical protein 0.0355 0.0099 0.0477
Loa Loa (eye worm) hypothetical protein 0.5626 0.3906 0.3906
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0355 0.0099 0.0081
Loa Loa (eye worm) hypothetical protein 0.0243 0.0018 0.0018
Brugia malayi Sodium/calcium exchanger protein 0.5626 0.3906 1
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0355 0.0099 0.0081
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0355 0.0099 0.0081
Loa Loa (eye worm) hypothetical protein 0.2103 0.1361 0.1361
Loa Loa (eye worm) trypsin family protein 0.0243 0.0018 0.0018
Brugia malayi Trypsin family protein 0.0243 0.0018 0.0045
Brugia malayi Kringle domain containing protein 0.0742 0.0378 0.0968
Onchocerca volvulus 0.186 0.1186 0.8694
Trypanosoma cruzi hypothetical protein, conserved 0.0742 0.0378 0.5
Loa Loa (eye worm) hypothetical protein 0.0355 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0355 0.0099 0.0099
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2103 0.1361 0.1346
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0243 0.0018 0.0045
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0355 0.0099 0.0081
Trichomonas vaginalis conserved hypothetical protein 0.0355 0.0099 0.0477
Trichomonas vaginalis alpha-L-fucosidase, putative 0.2481 0.1634 1
Brugia malayi Trypsin family protein 0.0243 0.0018 0.0045
Trichomonas vaginalis alpha-L-fucosidase, putative 0.2481 0.1634 1
Echinococcus multilocularis expressed conserved protein 0.0795 0.0417 0.04
Brugia malayi Protein kinase domain containing protein 0.0742 0.0378 0.0968
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0355 0.0099 0.0253
Onchocerca volvulus 0.2103 0.1361 1
Brugia malayi Trypsin family protein 0.2103 0.1361 0.3485
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0355 0.0099 0.5
Toxoplasma gondii kringle domain-containing protein 0.0742 0.0378 1
Mycobacterium ulcerans hypothetical protein 0.0243 0.0018 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0742 0.0378 0.0361
Loa Loa (eye worm) TK/ROR protein kinase 0.0742 0.0378 0.0378
Schistosoma mansoni hypothetical protein 0.0355 0.0099 0.0081
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0355 0.0099 0.0081
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0355 0.0099 0.0081
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0355 0.0099 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2103 0.1361 0.1346
Loa Loa (eye worm) hypothetical protein 0.0742 0.0378 0.0378
Schistosoma mansoni hypothetical protein 0.0742 0.0378 0.0361
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0742 0.0378 1
Echinococcus multilocularis tissue type plasminogen activator 0.0742 0.0378 0.0361
Loa Loa (eye worm) hypothetical protein 0.0243 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0243 0.0018 0.0018
Brugia malayi Trypsin-like protease protein 5 0.0243 0.0018 0.0045
Leishmania major hypothetical protein, conserved 0.0742 0.0378 0.5
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0355 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0243 0.0018 0.0018
Treponema pallidum hypothetical protein 0.0355 0.0099 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0355 0.0099 0.0477
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0355 0.0099 0.0253
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0355 0.0099 0.0602
Onchocerca volvulus 0.0249 0.0022 0.003
Loa Loa (eye worm) hypothetical protein 0.0355 0.0099 0.0099

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.543 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) -4.491 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) -4.423 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) -4.298 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) -4.247 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) -4.022 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) -4.008 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 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 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 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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