Detailed information for compound 1344674

Basic information

Technical information
  • TDR Targets ID: 1344674
  • Name: NSC-33761
  • MW: 241.245 | Formula: C13H11N3O2
  • H donors: 2 H acceptors: 3 LogP: 1.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)/C=N\NC(=O)c1ccncc1
  • InChi: 1S/C13H11N3O2/c17-12-3-1-2-10(8-12)9-15-16-13(18)11-4-6-14-7-5-11/h1-9,17H,(H,16,18)/b15-9-
  • InChiKey: WJVBIMBJLVWPNE-DHDCSXOGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00013389

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus presenilin 0.0197 0.1184 0.0958
Brugia malayi hypothetical protein 0.0096 0.025 0.025
Schistosoma mansoni gamma-secretase subunit aph-1 0.1153 1 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0185 0.1072 0.1072
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0197 0.1184 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0197 0.1184 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.0197 0.1184 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.025 0.025
Echinococcus multilocularis presenilin 0.0197 0.1184 0.0958
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0197 0.1184 0.0958
Brugia malayi Presenilin family protein 0.0197 0.1184 0.1184
Trypanosoma brucei Aph-1 protein, putative 0.0449 0.3507 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.1153 1 1
Toxoplasma gondii hypothetical protein 0.0069 0 0.5
Echinococcus multilocularis presenilin enhancer 2 0.0185 0.1072 0.0843
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0197 0.1184 0.5
Brugia malayi hypothetical protein 0.0096 0.025 0.025
Trypanosoma cruzi Aph-1 protein, putative 0.0449 0.3507 1
Brugia malayi gamma-secretase subunit pen-2 0.0185 0.1072 0.1072
Echinococcus multilocularis gamma secretase subunit aph 1 0.1153 1 1
Echinococcus granulosus presenilin enhancer 2 0.0185 0.1072 0.0843
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0197 0.1184 1
Echinococcus granulosus gamma secretase subunit aph 1 0.1153 1 1
Trypanosoma cruzi Aph-1 protein, putative 0.0449 0.3507 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active 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 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 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 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 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 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
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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