Detailed information for compound 1842736

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.864 | Formula: C16H10ClF5N6O3S2
  • H donors: 3 H acceptors: 4 LogP: 5.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=c1[nH]c(CSc2[nH]c(=O)n3c(n2)c(cn3)c2ccc(cc2)S(F)(F)(F)(F)F)c(c(=O)[nH]1)Cl
  • InChi: 1S/C16H10ClF5N6O3S2/c17-11-10(24-14(30)26-13(11)29)6-32-15-25-12-9(5-23-28(12)16(31)27-15)7-1-3-8(4-2-7)33(18,19,20,21)22/h1-5H,6H2,(H,25,27,31)(H2,24,26,29,30)
  • InChiKey: HSMZYVAQMZVTDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
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
Loa Loa (eye worm) hypothetical protein 0.006 0.0607 0.2063
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0028 0.0175 0.0175
Brugia malayi AMP-binding enzyme family protein 0.0044 0.039 0.1327
Echinococcus granulosus geminin 0.0146 0.1752 0.1752
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0088 0.0979 0.3328
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0044 0.039 0.1456
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0031 0.0218 0.0218
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0031 0.0218 0.0218
Leishmania major 4-coumarate:coa ligase-like protein 0.0044 0.039 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0138 0.0835
Loa Loa (eye worm) hypothetical protein 0.0044 0.039 0.1327
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0088 0.0979 0.3328
Loa Loa (eye worm) latrophilin receptor protein 2 0.0028 0.0175 0.0595
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0443 0.1507
Loa Loa (eye worm) hypothetical protein 0.0044 0.039 0.1327
Brugia malayi latrophilin 2 splice variant baaae 0.006 0.0607 0.2063
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0033 0.0242 0.0242
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.039 0.1327
Loa Loa (eye worm) hypothetical protein 0.0236 0.2942 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0138 0.0468
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0031 0.0218 0.0218
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0033 0.0242 0.5
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0015 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0044 0.039 0.039
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0033 0.0242 0.0242
Schistosoma mansoni hypothetical protein 0.0146 0.1752 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0031 0.0218 0.0218
Onchocerca volvulus 0.0048 0.0443 1
Echinococcus multilocularis geminin 0.0146 0.1752 0.1752
Entamoeba histolytica acyl-coA synthetase, putative 0.0044 0.039 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0028 0.0175 0.0175
Brugia malayi Latrophilin receptor protein 2 0.0028 0.0175 0.0595
Loa Loa (eye worm) hypothetical protein 0.0033 0.0242 0.0822
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0044 0.039 0.039
Schistosoma mansoni hypothetical protein 0.0028 0.0175 0.1
Schistosoma mansoni hypothetical protein 0.0146 0.1752 1
Trichomonas vaginalis heat shock protein, putative 0.0015 0 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.0138 0.3524
Onchocerca volvulus 0.0044 0.039 0.8809
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0138 0.0835
Loa Loa (eye worm) hypothetical protein 0.0033 0.0242 0.0822
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0028 0.0175 0.0175
Schistosoma mansoni hypothetical protein 0.0028 0.0175 0.1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0044 0.039 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0242 0.0822
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0044 0.039 0.039
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.2942 0.2942
Trichomonas vaginalis heat shock protein, putative 0.0015 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0044 0.039 0.039
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0044 0.039 0.1456
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0138 1
Schistosoma mansoni hypothetical protein 0.006 0.0607 0.3464
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0138 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0044 0.039 0.039
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0044 0.039 0.039
Echinococcus multilocularis GPCR, family 2 0.0028 0.0175 0.0175
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0028 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0033 0.0242 0.0822
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0138 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0044 0.039 1
Schistosoma mansoni hypothetical protein 0.0028 0.0175 0.1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Plasmodium falciparum acyl-CoA synthetase 0.0033 0.0242 0.0691
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2681 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0242 0.0822
Brugia malayi hypothetical protein 0.0236 0.2942 1
Plasmodium vivax heat shock protein, putative 0.0138 0.1648 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0044 0.039 0.039
Plasmodium falciparum heat shock protein 90, putative 0.0138 0.1648 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2681 0.2681
Leishmania major 4-coumarate:coa ligase-like protein 0.0044 0.039 1
Giardia lamblia Grp94/Hsp90 0.0015 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0044 0.039 0.039
Leishmania major 4-coumarate:coa ligase-like protein 0.0044 0.039 1
Toxoplasma gondii Hsp90 domain-containing protein 0.0138 0.1648 1
Echinococcus multilocularis survival motor neuron protein 1 0.0236 0.2942 0.2942
Schistosoma mansoni survival motor neuron protein 0.0048 0.0443 0.2529
Brugia malayi AMP-binding enzyme family protein 0.0044 0.039 0.1327
Plasmodium vivax acyl-CoA synthetase, putative 0.0033 0.0242 0.1469
Schistosoma mansoni hypothetical protein 0.0028 0.0175 0.1
Brugia malayi hypothetical protein 0.0025 0.0138 0.0468
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0044 0.039 0.039
Brugia malayi AMP-binding enzyme family protein 0.0044 0.039 0.1327
Loa Loa (eye worm) hypothetical protein 0.0028 0.0175 0.0595
Brugia malayi Calcitonin receptor-like protein seb-1 0.0088 0.0979 0.3328
Echinococcus granulosus GPCR family 2 0.0028 0.0175 0.0175
Brugia malayi hypothetical protein 0.0016 0.0019 0.0065
Mycobacterium ulcerans hypothetical protein 0.0044 0.039 0.039
Loa Loa (eye worm) hypothetical protein 0.0088 0.0979 0.3328
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0028 0.0175 0.0595
Treponema pallidum heat shock protein 90 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0443 0.2529
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0216 0.2681 0.2681

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 67 % Cytotoxicity against human MDA-MB-231 cells assessed as cell viability at 100 uM by MTT assay relative to control ChEMBL. 24177367
IC50 (binding) = 0.36 uM Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry ChEMBL. 24177367
Ki (binding) = 0.44 uM Mixed-type inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate by Lineweaver-Burk plot analysis ChEMBL. 24177367

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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