Detailed information for compound 1613612

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.385 | Formula: C17H15N3O2S
  • H donors: 3 H acceptors: 2 LogP: 3.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=N\NC(=O)c1ccccc1O)/C1=CNc2c(S1)cccc2
  • InChi: 1S/C17H15N3O2S/c1-11(16-10-18-13-7-3-5-9-15(13)23-16)19-20-17(22)12-6-2-4-8-14(12)21/h2-10,18,21H,1H3,(H,20,22)/b19-11+
  • InChiKey: KADSVTXTDGMAEY-YBFXNURJSA-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 conserved hypothetical protein 0.1664 0.4298 1
Echinococcus granulosus caspase 8 0.1664 0.4298 0.4298
Echinococcus multilocularis apoptotic protease activating factor 1 0.1885 0.4874 0.4874
Trichomonas vaginalis conserved hypothetical protein 0.1664 0.4298 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0071 0.0127 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0071 0.0127 0.0296
Trypanosoma brucei metacaspase MCA2 0.1664 0.4298 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Echinococcus multilocularis caspase 3 0.2068 0.5355 0.5355
Toxoplasma gondii proteasome subunit beta type, putative 0.0071 0.0127 0.0296
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0071 0.0127 0.0296
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.3733 0.971 0.971
Onchocerca volvulus 0.1885 0.4874 0.4874
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Trichomonas vaginalis conserved hypothetical protein 0.1664 0.4298 1
Leishmania major proteasome beta 5 subunit, putative 0.0071 0.0127 0.0296
Trypanosoma cruzi metacaspase 5, putative 0.1664 0.4298 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.3733 0.971 0.971
Trypanosoma brucei metacaspase 5, putative 0.1664 0.4298 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.1664 0.4298 1
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.1664 0.4298 0.4298
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Leishmania major metacaspase, putative 0.1664 0.4298 1
Plasmodium vivax hypothetical protein, conserved 0.1664 0.4298 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0071 0.0127 0.0296
Schistosoma mansoni caspase-7 (C14 family) 0.3733 0.971 0.971
Trypanosoma brucei Metacaspase-4 0.1664 0.4298 1
Echinococcus multilocularis caspase 0.3733 0.971 0.971
Mycobacterium ulcerans proteasome PrcB 0.0071 0.0127 0.5
Echinococcus granulosus proteasome prosome macropain 0.0071 0.0127 0.0127
Schistosoma mansoni caspase-3 (C14 family) 0.3733 0.971 0.971
Echinococcus multilocularis caspase 8 0.1664 0.4298 0.4298
Trypanosoma brucei metacaspase 0.1664 0.4298 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0071 0.0127 0.5
Schistosoma mansoni hypothetical protein 0.1885 0.4874 0.4874
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0071 0.0127 0.0296
Plasmodium falciparum metacaspase 1 0.1664 0.4298 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0071 0.0127 0.0127
Brugia malayi Proteasome A-type and B-type family protein 0.0071 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.1885 0.4874 0.4874
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Trypanosoma cruzi metacaspase, putative 0.1664 0.4298 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0071 0.0127 0.0127
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.1664 0.4298 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0071 0.0127 0.5
Trypanosoma cruzi metacaspase 5, putative 0.1664 0.4298 1
Trypanosoma cruzi metacaspase, putative 0.1664 0.4298 1
Trichomonas vaginalis conserved hypothetical protein 0.1664 0.4298 1
Brugia malayi hypothetical protein 0.1885 0.4874 0.4874
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Echinococcus granulosus caspase 0.3733 0.971 0.971
Trypanosoma brucei metacaspase MCA3 0.1664 0.4298 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0071 0.0127 1
Plasmodium vivax metacaspase 1, putative 0.1664 0.4298 1
Trypanosoma cruzi metacaspase, putative 0.1664 0.4298 1
Echinococcus granulosus apoptotic protease activating factor 1 0.1885 0.4874 0.4874
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.1664 0.4298 1
Trichomonas vaginalis conserved hypothetical protein 0.1664 0.4298 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.1664 0.4298 0.4298
Plasmodium falciparum metacaspase-like protein 0.1664 0.4298 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0071 0.0127 0.0296
Loa Loa (eye worm) hypothetical protein 0.1664 0.4298 0.4298
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1
Trichomonas vaginalis conserved hypothetical protein 0.1664 0.4298 1
Plasmodium falciparum proteasome subunit beta type-5 0.0071 0.0127 0.0296
Trypanosoma cruzi metacaspase, putative 0.1664 0.4298 1
Echinococcus granulosus caspase 3 0.2068 0.5355 0.5355
Echinococcus multilocularis proteasome (prosome, macropain) 0.0071 0.0127 0.0127
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.1664 0.4298 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.669 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) -5.619 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) -5.451 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) -5.444 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) -5.393 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) -5.341 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) -5.162 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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