Detailed information for compound 1490618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 254.137 | Formula: C7H9Cl2N3OS
  • H donors: 1 H acceptors: 3 LogP: 1.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCC(=O)Nc1nnc(s1)CCCl
  • InChi: 1S/C7H9Cl2N3OS/c8-3-1-5(13)10-7-12-11-6(14-7)2-4-9/h1-4H2,(H,10,12,13)
  • InChiKey: VNSAFFKZJNYGNW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Leishmania major pteridine reductase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania braziliensis pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Trypanosoma brucei pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Trypanosoma congolense pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania major pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania mexicana pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania donovani pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase pteridine reductase 1 288 aa 281 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0458 0.865 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0528 1 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0528 1 1
Trypanosoma brucei pteridine reductase 1 0.0235 0.4304 1
Brugia malayi SWIRM domain containing protein 0.0069 0.1093 0.5
Mycobacterium ulcerans monoamine oxidase 0.0069 0.1093 0.1093
Mycobacterium ulcerans oxidoreductase 0.0069 0.1093 0.1093
Loa Loa (eye worm) hypothetical protein 0.0069 0.1093 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0069 0.1093 0.5
Onchocerca volvulus 0.0069 0.1093 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0069 0.1093 0.1093
Loa Loa (eye worm) hypothetical protein 0.0069 0.1093 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0069 0.1093 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0069 0.1093 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0458 0.865 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1093 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0069 0.1093 1
Plasmodium vivax hypothetical protein, conserved 0.0069 0.1093 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0069 0.1093 0.5
Plasmodium vivax hypothetical protein, conserved 0.0069 0.1093 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0528 1 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0528 1 0.5
Brugia malayi hypothetical protein 0.0069 0.1093 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0069 0.1093 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0069 0.1093 0.1264
Mycobacterium ulcerans dehydrogenase 0.0069 0.1093 0.1093
Trypanosoma cruzi UDP-galactopyranose mutase 0.0069 0.1093 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1093 0.5
Leishmania major UDP-galactopyranose mutase 0.0069 0.1093 0.2504
Loa Loa (eye worm) hypothetical protein 0.0069 0.1093 0.5
Leishmania major pteridine reductase 1 0.0238 0.4365 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0069 0.1093 0.1264
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0069 0.1093 0.1093
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0069 0.1093 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0069 0.1093 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.1093 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0069 0.1093 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (ADMET) = 4.18 ug ml-1 Cytotoxicity against human MRC5 cells after 72 hrs by Alamar blue assay ChEMBL. 21126022
ED50 (functional) = 10.1 ug ml-1 Antileishmanial activity against Leishmania mexicana MHOM/BZ/84/BEL46 assessed as growth by Alamar blue assay ChEMBL. 21126022
ED50 (functional) = 22.1 ug ml-1 Antileishmanial activity against Leishmania major MHOM/SU/73/5-ASKH assessed as growth by Alamar blue assay ChEMBL. 21126022
IC50 (binding) = 93 uM Inhibition of Leishmania major PTR1 ChEMBL. 21126022
Inhibition (binding) Inhibition of human DHFR at 500 uM ChEMBL. 21126022
Inhibition (binding) Inhibition of Leishmania major DHFR at 50 uM ChEMBL. 21126022
Inhibition (functional) = 3.5 % Antileishmanial activity against Leishmania mexicana MHOM/BZ/84/BEL46 assessed as growth at 50 ug/ml by Alamar blue assay in presence of pyrimethamine; 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine DHFR inhibitor ChEMBL. 21126022
Inhibition (functional) = 4.1 % Antileishmanial activity against Leishmania major MHOM/SU/73/5-ASKH assessed as growth at 50 ug/ml by Alamar blue assay in presence of pyrimethamine; 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine DHFR inhibitor ChEMBL. 21126022
Inhibition (functional) = 4.7 % Antileishmanial activity against Leishmania mexicana MHOM/BZ/84/BEL46 assessed as growth at 50 ug/ml by Alamar blue assay ChEMBL. 21126022
Inhibition (functional) = 7.1 % Antileishmanial activity against Leishmania major MHOM/SU/73/5-ASKH assessed as growth at 50 ug/ml by Alamar blue assay ChEMBL. 21126022
Ki (binding) = 7 uM Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis ChEMBL. 21126022

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

1 literature reference was collected for this gene.

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