Detailed information for compound 1930447

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.983 | Formula: C28H29ClFNO9
  • H donors: 1 H acceptors: 2 LogP: 4.26 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCC(=O)OCCOCCOc1c(oc2c(c1=O)cc(c1c2c(OC)ccc1OC)OC)c1cccc(c1)F.Cl
  • InChi: 1S/C28H28FNO9.ClH/c1-33-19-7-8-20(34-2)24-23(19)21(35-3)14-18-25(32)28(38-12-10-36-9-11-37-22(31)15-30)26(39-27(18)24)16-5-4-6-17(29)13-16;/h4-8,13-14H,9-12,15,30H2,1-3H3;1H
  • InChiKey: JLVSJLHJNBCTTB-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
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily B, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 1 512 aa 505 aa 26.7 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0375 0.775 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0444 1 0.5
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0375 0.775 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0444 1 0.5
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0375 0.775 0.5
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0444 1 0.5
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0444 1 0.5
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0444 1 0.5
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0444 1 0.5
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0444 1 0.5
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0444 1 0.5
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0444 1 0.5
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0375 0.775 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0444 1 0.5
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0375 0.775 0.5
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0444 1 0.5
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0444 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 37.02 nM Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay ChEMBL. 25799264
IC50 (ADMET) = 70.24 nM Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay ChEMBL. 25799264
IC50 (ADMET) = 121.6 nM Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay ChEMBL. 25799264

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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