Detailed information for compound 431764

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.332 | Formula: C21H14O6
  • H donors: 3 H acceptors: 6 LogP: 1.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1ccc(cc1)c1cc(c2cccc(c2)C=O)c(c(c(=O)c1O)O)O
  • InChi: 1S/C21H14O6/c22-10-12-4-6-14(7-5-12)16-9-17(15-3-1-2-13(8-15)11-23)19(25)21(27)20(26)18(16)24/h1-11H,(H3,24,25,26,27)
  • InChiKey: UOEBXVRPPQGTQS-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
Human immunodeficiency virus 1 Reverse transcriptase Starlite/ChEMBL References
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0165 0.3955 0.5
Trypanosoma brucei RNA helicase, putative 0.0292 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0165 0.3955 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0165 0.3955 0.5
Brugia malayi flavodoxin family protein 0.0165 0.3955 1
Giardia lamblia Hypothetical protein 0.0146 0.3062 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.3955 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0165 0.3955 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0165 0.3955 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0165 0.3955 1
Leishmania major p450 reductase, putative 0.0165 0.3955 1
Schistosoma mansoni cytochrome P450 reductase 0.0165 0.3955 0.3955
Plasmodium falciparum nitric oxide synthase, putative 0.0165 0.3955 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0165 0.3955 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0165 0.3955 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0083 0.006 0.006
Chlamydia trachomatis sulfite reductase 0.0102 0.0952 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0165 0.3955 1
Trypanosoma cruzi p450 reductase, putative 0.0165 0.3955 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0165 0.3955 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0102 0.0952 0.0952
Brugia malayi FAD binding domain containing protein 0.0165 0.3955 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0082 0 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0165 0.3955 1
Giardia lamblia Nitric oxide synthase, inducible 0.0146 0.3062 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0082 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0165 0.3955 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 6 uM Cytotoxicity against human PBMC ChEMBL. 17608468
CC50 (ADMET) = 6 uM Cytotoxicity against human PBMC ChEMBL. 17608468
EC50 (functional) = 3 uM Antiviral activity against HIV1 NL4-3 in human PBMC ChEMBL. 17608468
IC50 (binding) = 1.1 uM Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3) ChEMBL. 17608468
IC50 (binding) = 1.1 uM Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3) ChEMBL. 17608468
IC50 (binding) = 1.2 uM Inhibition of HIV1 reverse transcriptase ChEMBL. 17608468
IC50 (binding) = 1.2 uM Inhibition of HIV1 reverse transcriptase ChEMBL. 17608468
Ratio CC50/EC50 (functional) = 2 Theraputc index, ratio of CC50 of PBMC cells to EC50 of HIV1 NL4-3 ChEMBL. 17608468

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.

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