Detailed information for compound 1833939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.547 | Formula: C26H25NO3S
  • H donors: 2 H acceptors: 4 LogP: 6.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ncc(s1)c1ccc(cc1)C(=O)O
  • InChi: 1S/C26H25NO3S/c28-22-6-5-20(10-21(22)26-11-15-7-16(12-26)9-17(8-15)13-26)24-27-14-23(31-24)18-1-3-19(4-2-18)25(29)30/h1-6,10,14-17,28H,7-9,11-13H2,(H,29,30)
  • InChiKey: FJOQYMZGRJDHMB-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 retinoic acid receptor, alpha Starlite/ChEMBL References
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi nuclear hormone receptor Get druggable targets OG5_131607 All targets in OG5_131607
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) nuclear receptor nhr-7B Get druggable targets OG5_131607 All targets in OG5_131607
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131607 All targets in OG5_131607
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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0105 0.2878 0.4188
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0139 0.4351 0.6376
Mycobacterium ulcerans fatty acid synthase Fas 0.0041 0.0074 0.0056
Brugia malayi AMP-binding enzyme family protein 0.004 0.0035 0.0037
Mycobacterium ulcerans Type I modular polyketide synthase 0.0131 0.3996 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0139 0.4351 0.6376
Mycobacterium ulcerans polyketide synthase Pks9 0.0087 0.2059 0.2981
Brugia malayi nuclear hormone receptor 0.0262 0.9719 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0131 0.3996 0.5834
Mycobacterium ulcerans thioesterase 0.0109 0.3042 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0074 0.1528 0.224
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0139 0.4351 0.6376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0131 0.3996 0.581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0139 0.4351 0.6337
Loa Loa (eye worm) hypothetical protein 0.0256 0.9467 0.9715
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0131 0.3996 0.5856
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.004 0.0035 0.0052
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0122 0.362 0.3079
Loa Loa (eye worm) hypothetical protein 0.022 0.7884 0.7918
Brugia malayi AMP-binding enzyme family protein 0.0122 0.362 0.3725
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0087 0.2059 0.2981
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0196 0.6824 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0139 0.4351 0.6337
Mycobacterium leprae Polyketide synthase Pks13 0.0196 0.6824 1
Mycobacterium ulcerans polyketide synthase 0.0131 0.3996 0.5834
Onchocerca volvulus 0.0228 0.823 0.7226
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0085 0.1987 0.2574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0105 0.2878 0.4188
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0053 0.059 0.0864
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0131 0.3996 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0105 0.2878 0.4155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0087 0.2059 0.2941
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0262 0.9719 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0196 0.6824 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0094 0.2385 0.3495
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0131 0.3996 0.4111
Onchocerca volvulus Fatty acid synthase homolog 0.0236 0.8585 0.7783
Loa Loa (eye worm) fatty acid synthase 0.0129 0.392 0.3419
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0127 0.382 0.5599
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0131 0.3996 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0127 0.382 0.5599
Loa Loa (eye worm) hypothetical protein 0.0073 0.1481 0.0652
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0248 0.9116 0.938
Toxoplasma gondii type I fatty acid synthase, putative 0.0139 0.4351 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0041 0.0074 0.0108
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0045 0.0243 0.0356
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0139 0.4351 0.6337
Mycobacterium tuberculosis Probable thioesterase TesA 0.0109 0.3042 0.4459
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0131 0.3996 0.5856
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0131 0.3996 0.5856
Mycobacterium ulcerans polyketide synthase Pks13 0.0196 0.6824 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0109 0.3042 0.4398
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0122 0.362 0.5305
Mycobacterium ulcerans polyketide synthase 0.0139 0.4351 0.6357
Toxoplasma gondii type I fatty acid synthase, putative 0.0093 0.2348 0.3708
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0139 0.4351 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0107 0.2954 0.4329
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0139 0.4351 0.6357
Mycobacterium ulcerans thioesterase TesA 0.0109 0.3042 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.0131 0.3996 0.5834

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 66.2 % Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as ATRA-induced transcriptional activity at 4 uM by luciferase/beta-galactosidase reporter gene assay relative to ATRA-treated control ChEMBL. 24457093
Activity (binding) = 67.2 % Antagonist activity at Gal4-fused RXRalpha (unknown origin) transfected in HEK293 cells assessed as CD3254-induced transcriptional activity at 4 uM by luciferase/beta-galactosidase reporter gene assay relative to CD3254-treated control ChEMBL. 24457093
Activity (binding) = 94 % Agonist activity at recombinant GST-tagged RXRalpha LBD (unknown origin) assessed as induction of fluorescein labeled D22 coactivator recruitment after 4 hrs by TR-FRET assay relative to control ChEMBL. 24457093
Activity (binding) = 183 % Agonist activity at recombinant GST-tagged RXRalpha LBD (unknown origin) assessed as induction of biotinylated SRC-1-676-700 coactivator recruitment after 4 hrs by TR-FRET assay (Rvb = 148 +/- 7%) ChEMBL. 24457093
IC50 (binding) = 2.65 uM Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as inhibition of ATRA-induced transcriptional activity by luciferase/beta-galactosidase reporter gene assay ChEMBL. 24457093
IC50 (binding) = 3.37 uM Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate after 2 hrs by LANCE ultra TR-FRET assay ChEMBL. 24457093
Inhibition (binding) = 11.6 % Inhibition of recombinant IKKepsilon (unknown origin) using ulight-rpS6 as substrate at 20 uM after 1 hr by LANCE ultra TR-FRET assay relative to control ChEMBL. 24457093
Inhibition (binding) = 85.3 % Inhibition of recombinant IKKalpha (unknown origin) using ulight-IkappaomegaBalpha as substrate at 20 uM after 2 hrs by LANCE ultra TR-FRET assay relative to control ChEMBL. 24457093
Inhibition (binding) = 94.1 % Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate at 20 uM after 2 hrs by LANCE ultra TR-FRET assay relative to control ChEMBL. 24457093

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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