Detailed information for compound 1603444

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.396 | Formula: C15H19N3S
  • H donors: 0 H acceptors: 0 LogP: 3.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCS/C(=N\c1ccccc1)/n1cccc1)C
  • InChi: 1S/C15H19N3S/c1-17(2)12-13-19-15(18-10-6-7-11-18)16-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3/b16-15-
  • InChiKey: CMWKHVOKWXCYMG-NXVVXOECSA-N  


Substructure search Similarity search

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
Plasmodium falciparum plasmepsin X 0.0244 0.0368 1
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0244 0.0368 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0244 0.0368 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.1703 0.2776 1
Plasmodium vivax plasmepsin IV, putative 0.0244 0.0368 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Entamoeba histolytica acyl-coA synthetase, putative 0.0021 0 0.5
Plasmodium falciparum plasmepsin IX 0.0244 0.0368 1
Schistosoma mansoni cathepsin D (A01 family) 0.0244 0.0368 0.0368
Leishmania major acetyl-CoA synthetase, putative 0.0021 0 0.5
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0244 0.0368 1
Plasmodium falciparum plasmepsin VI 0.0244 0.0368 1
Schistosoma mansoni cathepsin D (A01 family) 0.0244 0.0368 0.0368
Plasmodium falciparum plasmepsin V 0.0244 0.0368 1
Toxoplasma gondii aspartyl protease ASP3 0.0244 0.0368 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0244 0.0368 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0021 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0021 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Plasmodium vivax plasmepsin V, putative 0.0244 0.0368 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0244 0.0368 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0021 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0021 0 0.5
Plasmodium falciparum plasmepsin IV 0.0244 0.0368 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0244 0.0368 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Brugia malayi aspartic protease BmAsp-2, identical 0.0244 0.0368 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0244 0.0368 1
Brugia malayi hypothetical protein 0.0244 0.0368 1
Plasmodium vivax aspartyl protease, putative 0.0244 0.0368 1
Plasmodium falciparum plasmepsin II 0.0244 0.0368 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0021 0 0.5
Plasmodium falciparum plasmepsin VII 0.0244 0.0368 1
Onchocerca volvulus 0.0244 0.0368 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.0368 1
Loa Loa (eye worm) aspartyl protease 6 0.0244 0.0368 1
Plasmodium vivax aspartyl protease, putative 0.0244 0.0368 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Brugia malayi hypothetical protein 0.0244 0.0368 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0021 0 0.5
Plasmodium vivax aspartyl protease, putative 0.0244 0.0368 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0021 0 0.5
Plasmodium falciparum plasmepsin III 0.0244 0.0368 1
Leishmania major acetyl-CoA synthetase, putative 0.0021 0 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0244 0.0368 1
Mycobacterium leprae POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE) 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0244 0.0368 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0021 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Onchocerca volvulus 0.0244 0.0368 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Brugia malayi Pepsin A precursor 0.0244 0.0368 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0021 0 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0244 0.0368 1
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0021 0 0.5
Mycobacterium leprae POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0021 0 0.5
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.1703 0.2776 1
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0021 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0021 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0021 0 0.5
Plasmodium falciparum plasmepsin VIII, putative 0.0244 0.0368 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0244 0.0368 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0021 0 0.5
Brugia malayi aspartic protease BmAsp-1, identical 0.0244 0.0368 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0244 0.0368 0.0368
Toxoplasma gondii aspartyl protease 0.0244 0.0368 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0244 0.0368 1
Plasmodium vivax aspartyl proteinase, putative 0.0244 0.0368 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0021 0 0.5
Plasmodium falciparum plasmepsin I 0.0244 0.0368 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.619 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) -4.492 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) -4.485 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) -4.445 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) -4.267 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) -4.177 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) -4.138 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) -4.105 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) -4.048 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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