Detailed information for compound 1866967

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.383 | Formula: C23H16N2O6
  • H donors: 2 H acceptors: 5 LogP: 3.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)N1C(=O)NC(=O)C(=Cc2ccc(o2)c2cccc(c2)C(=O)O)C1=O
  • InChi: 1S/C23H16N2O6/c1-13-5-7-16(8-6-13)25-21(27)18(20(26)24-23(25)30)12-17-9-10-19(31-17)14-3-2-4-15(11-14)22(28)29/h2-12H,1H3,(H,28,29)(H,24,26,30)
  • InChiKey: DQEDMBUQJNJGRF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus NS3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130943 All targets in OG5_130943
Loa Loa (eye worm) DEAH box polypeptide 35 Get druggable targets OG5_130943 All targets in OG5_130943
Brugia malayi Probable ATP-dependent helicase DHX35 Get druggable targets OG5_130943 All targets in OG5_130943
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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0241 0.0241
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0052 0.1573 0.2476
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.1337 0.1337
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0437 0.0688
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1267 0.1267
Schistosoma mansoni hypothetical protein 0.0015 0.0196 0.0196
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1267 0.1994
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.1682 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.6102 0.8857
Loa Loa (eye worm) hypothetical protein 0.0015 0.0196 0.0285
Loa Loa (eye worm) hypothetical protein 0.0052 0.1573 0.2283
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0196 0.0309
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1267 0.1994
Echinococcus granulosus histone acetyltransferase MYST2 0.0052 0.1573 0.2476
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.3992 0.5795
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0016 0.0241 0.0379
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.1682 0.2648
Schistosoma mansoni hypothetical protein 0.0015 0.0196 0.0196
Trypanosoma cruzi ISWI complex protein 0.0015 0.0178 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0055 0.1682 0.2648
Trypanosoma brucei ISWI complex protein 0.0015 0.0178 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0369 0.0369
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.1337 0.2104
Brugia malayi mbt repeat family protein 0.0046 0.1337 0.194
Echinococcus granulosus histone lysine methyltransferase setb 0.0016 0.0241 0.0379
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0437 0.0437
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1267 0.1994
Loa Loa (eye worm) hypothetical protein 0.0016 0.0241 0.0349
Loa Loa (eye worm) MBCTL1 0.0052 0.1573 0.2283
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1418 0.2058
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0055 0.1682 0.5
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0196 0.0285
Brugia malayi Probable ATP-dependent helicase DHX35 0.0196 0.6889 1
Echinococcus multilocularis GPCR, family 2 0.0015 0.0196 0.0309
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.1337 0.194
Echinococcus granulosus zinc finger protein 0.0019 0.0331 0.0521
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0182 0.6352 1
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.1337 0.2104
Trypanosoma cruzi ISWI complex protein 0.0015 0.0178 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1418 0.2058
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0241 0.0241
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1418 0.2058
Loa Loa (eye worm) hypothetical protein 0.0037 0.1003 0.1456
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0196 0.0285
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0196 0.0309
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.3992 0.5795
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.1766 0.278
Brugia malayi mbt repeat family protein 0.0046 0.1337 0.194
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.1766 0.278
Echinococcus multilocularis histone acetyltransferase MYST2 0.0052 0.1573 0.2476
Loa Loa (eye worm) hypothetical protein 0.0196 0.6889 1
Brugia malayi N-terminal motif family protein 0.0175 0.6102 0.8857
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1267 0.1267
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.6352 1
Brugia malayi Bromodomain containing protein 0.0037 0.1 0.1452
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0437 0.0688
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0016 0.0241 0.0379
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0196 0.0309
Brugia malayi Bromodomain containing protein 0.0072 0.2313 0.3357
Echinococcus granulosus GPCR family 2 0.0015 0.0196 0.0309
Schistosoma mansoni hypothetical protein 0.0015 0.0178 0.0178
Loa Loa (eye worm) hypothetical protein 0.0048 0.1418 0.2058
Loa Loa (eye worm) hypothetical protein 0.0041 0.1156 0.1678
Echinococcus multilocularis zinc finger protein 0.0019 0.0331 0.0521
Brugia malayi PHD-finger family protein 0.0024 0.0522 0.0757
Schistosoma mansoni myelin transcription factor 1 myt1 0.0052 0.1573 0.1573
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0052 0.1573 0.2476
Schistosoma mansoni bromodomain containing protein 0.0061 0.1894 0.1894
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0196 0.0309
Schistosoma mansoni zinc finger protein 0.0015 0.0178 0.0178
Loa Loa (eye worm) hypothetical protein 0.0046 0.1337 0.194
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0369 0.0535
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0196 0.0285
Schistosoma mansoni zinc finger protein 0.0019 0.0331 0.0331
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1267 0.1839
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0052 0.1573 0.2283
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0241 0.0241
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1267 0.1267
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.1337 0.2104
Loa Loa (eye worm) DEAH box polypeptide 35 0.0196 0.6889 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1267 0.1839
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0852 0.1237
Echinococcus granulosus methyl CpG binding domain protein 2 0.0016 0.0241 0.0379
Onchocerca volvulus 0.0046 0.1337 0.219
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0055 0.1682 0.1682
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0055 0.1682 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0263 0.0381
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.1337 0.2104
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.1544 0.2242
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0916 0.1442
Schistosoma mansoni hypothetical protein 0.0015 0.0196 0.0196
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1337 0.1337
Brugia malayi MH2 domain containing protein 0.0118 0.3992 0.5795
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.1682 0.2442
Schistosoma mansoni hypothetical protein 0.0033 0.0852 0.0852
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0055 0.1682 1
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1337 0.1337
Loa Loa (eye worm) hypothetical protein 0.0068 0.216 0.3135
Loa Loa (eye worm) hypothetical protein 0.0033 0.0852 0.1237
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0916 0.1442
Loa Loa (eye worm) hypothetical protein 0.0039 0.1088 0.1579
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.1337 0.219
Schistosoma mansoni hypothetical protein 0.0015 0.0196 0.0196
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1267 0.1994
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0241 0.0241
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 0.6102 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 14.8 uM PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.