Detailed information for compound 1728049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.933 | Formula: C25H18ClF3N2O6S
  • H donors: 1 H acceptors: 4 LogP: 5.66 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(cc1)OC(F)(F)F)cn2C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C25H18ClF3N2O6S/c1-36-19-8-11-22-21(13-19)16(14-31(22)24(33)15-2-4-17(26)5-3-15)12-23(32)30-38(34,35)20-9-6-18(7-10-20)37-25(27,28)29/h2-11,13-14H,12H2,1H3,(H,30,32)
  • InChiKey: CAKRGCZZNJTSST-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 aldo-keto reductase family 1, member C3 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
Leishmania major aldo-keto reductase-like protein aldo-keto reductase family 1, member C3 323 aa 325 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0051 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.5 0.5
Loa Loa (eye worm) cytochrome P450 0.0051 0.5 0.5
Brugia malayi cytochrome P450 0.0051 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0051 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0051 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0051 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0051 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0051 0.5 0.5
Echinococcus multilocularis 0.0051 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0051 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0051 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0051 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0051 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0051 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0051 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0051 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0051 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0051 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0051 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0051 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0051 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0051 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0051 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0051 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0051 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0051 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0051 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0051 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0051 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0051 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0051 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0051 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0051 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.65 uM Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol ChEMBL. 23432095
IC50 (binding) = 59.39 uM Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol ChEMBL. 23432095

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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