Detailed information for compound 419452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.478 | Formula: C24H20O5S
  • H donors: 2 H acceptors: 4 LogP: 3.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1=C(C2OC1C(C2)S(=O)(=O)c1ccccc1)c1ccc(cc1)O
  • InChi: 1S/C24H20O5S/c25-17-10-6-15(7-11-17)22-20-14-21(30(27,28)19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2
  • InChiKey: CFDCTBOVDXIEET-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0133 0.4144 0.5551
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0205 0.7465 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0091 0.2195 0.2941
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0128 0.3922 0.3889
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0145 0.473 0.6337
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0057 0.0649 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0145 0.473 0.6337
Mycobacterium leprae Polyketide synthase Pks13 0.0205 0.7465 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0137 0.4337 0.581
Loa Loa (eye worm) fatty acid synthase 0.0135 0.4253 0.4318
Toxoplasma gondii type I fatty acid synthase, putative 0.0145 0.473 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0137 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0145 0.473 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0133 0.4144 0.5551
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0137 0.4337 0.581
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0057 0.0649 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0137 0.4337 0.581
Onchocerca volvulus Fatty acid synthase homolog 0.0247 0.9413 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.011 0.3102 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0078 0.1609 0.2155
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0079 0.1677 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0089 0.2116 0.2574
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0057 0.0649 0.0869
Mycobacterium ulcerans thioesterase 0.0114 0.3283 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.011 0.3102 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0137 0.4337 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0098 0.2556 0.3424
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0205 0.7465 1
Echinococcus granulosus nmda type glutamate receptor 0.0079 0.1677 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0091 0.2195 0.2941
Mycobacterium tuberculosis Probable thioesterase TesA 0.0114 0.3283 0.4398
Mycobacterium ulcerans thioesterase TesA 0.0114 0.3283 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.011 0.3102 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0145 0.473 0.6337
Echinococcus multilocularis nmda type glutamate receptor 0.0079 0.1677 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0145 0.473 0.6337
Mycobacterium leprae Probable polyketide synthase Pks1 0.0145 0.473 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0137 0.4337 0.581
Mycobacterium ulcerans polyketide synthase Pks9 0.0091 0.2195 0.2941
Mycobacterium ulcerans polyketide synthase Pks13 0.0205 0.7465 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0128 0.3922 0.5254
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0145 0.473 0.6337
Mycobacterium ulcerans polyketide synthase 0.0137 0.4337 0.581
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0057 0.0649 0.0869
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0057 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.023 0.8637 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0137 0.4337 0.581
Mycobacterium ulcerans polyketide synthase 0.0145 0.473 0.6337
Loa Loa (eye worm) hypothetical protein 0.0077 0.1557 0.0823
Chlamydia trachomatis glutamine binding protein 0.0057 0.0649 0.5
Onchocerca volvulus 0.0238 0.9021 0.9285
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0047 0.0188 0.0251
Toxoplasma gondii type I fatty acid synthase, putative 0.0097 0.2515 0.3708
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0112 0.3185 0.4267
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0145 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0055 0.0571 0.0765
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0137 0.4337 0.0684
Mycobacterium ulcerans Type I modular polyketide synthase 0.0137 0.4337 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0137 0.4337 0.581
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0114 0.3283 0.4398

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Activity at ERalpha in human HEC1 cells assessed as antagonism of estradiol-activated transcription activation relative to estradiol ChEMBL. 16279785
Activity (functional) 0 Activity at ERbeta in human HEC1 cells assessed as antagonism of estradiol-activated transcription activation relative to estradiol ChEMBL. 16279785
Ratio (binding) = 11 Ratio of RBA for human estrogen receptor alpha to RBA for human estrogen receptor beta ChEMBL. 16279785
RBA (binding) = 0.059 % Displacement of [3H]estradiol from human ERbeta relative to estradiol ChEMBL. 16279785
RBA (binding) = 0.059 % Displacement of [3H]estradiol from human ERbeta relative to estradiol ChEMBL. 16279785
RBA (binding) = 0.64 % Displacement of [3H]estradiol from human ERalpha relative to estradiol ChEMBL. 16279785
RBA (binding) = 0.64 % Displacement of [3H]estradiol from human ERalpha relative to estradiol ChEMBL. 16279785

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.