Detailed information for compound 1600669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.518 | Formula: C19H22N2O5S2
  • H donors: 2 H acceptors: 5 LogP: 2.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](Cc1ccc(o1)C)/C=C/[C@H]1CCC(=O)N1CCSc1scc(n1)C(=O)O
  • InChi: 1S/C19H22N2O5S2/c1-12-2-6-15(26-12)10-14(22)5-3-13-4-7-17(23)21(13)8-9-27-19-20-16(11-28-19)18(24)25/h2-3,5-6,11,13-14,22H,4,7-10H2,1H3,(H,24,25)/b5-3+/t13-,14+/m0/s1
  • InChiKey: WEDKOJTTZUJUBS-SVDKCWMDSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 4 (subtype EP4) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 2 (subtype EP2) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 1 (subtype EP1) 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0234 0.0205 0.0275
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0687 0.4348 0.582
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0561 0.3197 0.4281
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.073 0.474 0.6345
Mycobacterium ulcerans fatty acid synthase Fas 0.0217 0.0042 0.0056
Mycobacterium ulcerans Type I modular polyketide synthase 0.0687 0.4348 0.582
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1028 0.747 1
Mycobacterium ulcerans thioesterase TesA 0.0575 0.3319 0.4444
Mycobacterium ulcerans thioesterase 0.0575 0.3319 0.4444
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.073 0.474 0.6325
Mycobacterium ulcerans Type I modular polyketide synthase 0.0687 0.4348 0.582
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.073 0.474 0.6345
Loa Loa (eye worm) hypothetical protein 0.0384 0.1572 0.0795
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0644 0.3957 0.5297
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0687 0.4348 0.4348
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0217 0.0042 0.0056
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1028 0.747 1
Loa Loa (eye worm) hypothetical protein 0.1156 0.864 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0644 0.3957 0.3901
Mycobacterium leprae Polyketide synthase Pks13 0.1028 0.747 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0687 0.4348 0.5797
Mycobacterium ulcerans polyketide synthase Pks9 0.0453 0.221 0.2958
Onchocerca volvulus Fatty acid synthase homolog 0.1243 0.9438 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0552 0.3114 0.4136
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0575 0.3319 0.4412
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0279 0.0612 0.0819
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.073 0.474 0.6345
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0687 0.4348 0.582
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0687 0.4348 0.582
Toxoplasma gondii type I fatty acid synthase, putative 0.0491 0.2553 0.3734
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0495 0.2594 0.3472
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0447 0.2154 0.2592
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0552 0.3114 0.4169
Mycobacterium tuberculosis Probable thioesterase TesA 0.0575 0.3319 0.4444
Mycobacterium tuberculosis Polyketide synthase Pks12 0.073 0.474 0.6345
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0669 0.4178 0.5594
Mycobacterium ulcerans polyketide synthase 0.0687 0.4348 0.582
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0552 0.3114 0.4169
Toxoplasma gondii type I fatty acid synthase, putative 0.073 0.474 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0687 0.4348 0.5797
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0669 0.4178 0.5594
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0453 0.221 0.2958
Mycobacterium ulcerans Type I modular polyketide synthase 0.0687 0.4348 0.582
Mycobacterium ulcerans polyketide synthase 0.073 0.474 0.6345
Mycobacterium ulcerans polyketide synthase Pks13 0.1028 0.747 1
Onchocerca volvulus 0.12 0.9046 0.9285
Brugia malayi AMP-binding enzyme family protein 0.0644 0.3957 0.3957
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0453 0.221 0.2918
Mycobacterium leprae Probable polyketide synthase Pks1 0.073 0.474 0.6325
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0392 0.1648 0.2206
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0687 0.4348 0.582
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.073 0.474 0.6325
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.073 0.474 0.6345
Loa Loa (eye worm) fatty acid synthase 0.068 0.4288 0.4332

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1 10'4nM Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting ChEMBL. 22119471
Ki (binding) = 0.77 nM Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 22119471
Ki (binding) = 42 nM Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 22119471
Ki (binding) = 49 nM Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting ChEMBL. 22119471

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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