Detailed information for compound 1759460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.574 | Formula: C26H36N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.6 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@]12CCCCC=C2N(C(=O)[C@@H](C1)CC(=O)NCC1CCCCC1)Cc1ccco1
  • InChi: 1S/C26H36N2O5/c1-32-25(31)26-13-7-3-6-12-22(26)28(18-21-11-8-14-33-21)24(30)20(16-26)15-23(29)27-17-19-9-4-2-5-10-19/h8,11-12,14,19-20H,2-7,9-10,13,15-18H2,1H3,(H,27,29)/t20-,26+/m1/s1
  • InChiKey: YICPNUWDEZQHKR-IBVKSMDESA-N  


Substructure search Similarity search

Network

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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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0186 0.211 0.2798
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0228 0.3026 0.4002
Mycobacterium ulcerans Type I modular polyketide synthase 0.0286 0.4275 0.5726
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0228 0.3026 0.4037
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0304 0.4672 0.6282
Mycobacterium ulcerans thioesterase TesA 0.0245 0.3402 0.4545
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0304 0.4672 0.6282
Onchocerca volvulus Fatty acid synthase homolog 0.0531 0.9599 1
Schistosoma mansoni methyltransferase-related 0.0089 0 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0245 0.3402 0.4574
Brugia malayi AMP-binding enzyme family protein 0.0091 0.004 0.004
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0093 0.0082 0.0111
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0286 0.4271 0.5743
Loa Loa (eye worm) hypothetical protein 0.0486 0.8622 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0304 0.4672 0.6262
Giardia lamblia Methyltransferase like 2 0.0089 0 0.5
Mycobacterium ulcerans thioesterase 0.0245 0.3402 0.4545
Brugia malayi AMP-binding enzyme family protein 0.0275 0.4047 0.4047
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0228 0.3026 0.4037
Mycobacterium ulcerans polyketide synthase 0.0304 0.4672 0.6262
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0245 0.3402 0.4513
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0431 0.7437 1
Loa Loa (eye worm) fatty acid synthase 0.0291 0.4382 0.4427
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0232 0.311 0.4182
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0286 0.4275 0.4275
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0286 0.4275 0.5748
Mycobacterium ulcerans Type I modular polyketide synthase 0.0286 0.4275 0.5726
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0286 0.4271 0.5743
Mycobacterium ulcerans fatty acid synthase Fas 0.0093 0.0082 0.0058
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0286 0.4275 0.5748
Mycobacterium ulcerans polyketide synthase Pks9 0.0186 0.211 0.2798
Toxoplasma gondii type I fatty acid synthase, putative 0.0304 0.4672 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0186 0.211 0.2756
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0286 0.4275 0.5748
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0304 0.4672 0.6282
Loa Loa (eye worm) hypothetical protein 0.0156 0.1464 0.0591
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0304 0.4672 0.6262
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0275 0.4047 0.5442
Mycobacterium ulcerans polyketide synthase 0.0286 0.4275 0.5726
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0091 0.004 0.0053
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0286 0.4275 0.5726
Toxoplasma gondii type I fatty acid synthase, putative 0.021 0.2625 0.392
Mycobacterium ulcerans polyketide synthase Pks13 0.0431 0.7437 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0286 0.4275 0.5726
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0286 0.4275 0.5701
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0304 0.4672 0.6241
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0286 0.4275 0.5701
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0212 0.2667 0.3586
Trichomonas vaginalis conserved hypothetical protein 0.0089 0 0.5
Onchocerca volvulus 0.0513 0.9202 0.9285
Mycobacterium leprae Probable polyketide synthase Pks1 0.0304 0.4672 0.6241
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0191 0.2222 0.2721
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0431 0.7437 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0304 0.4672 0.6241
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0167 0.1709 0.2298
Mycobacterium leprae Polyketide synthase Pks13 0.0431 0.7437 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0092 0.008 0.0107
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0119 0.0659 0.0887
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0275 0.4047 0.3987

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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