Detailed information for compound 1627774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.694 | Formula: C36H36N4O7
  • H donors: 1 H acceptors: 6 LogP: 7.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CC(C)(C)CC2=C1C(c1ccc(cc1)OCc1ccccc1)C1=C(N2Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])CC(CC1=O)(C)C
  • InChi: 1S/C36H36N4O7/c1-35(2)17-28-33(30(41)19-35)32(23-10-13-25(14-11-23)47-21-22-8-6-5-7-9-22)34-29(18-36(3,4)20-31(34)42)38(28)37-26-15-12-24(39(43)44)16-27(26)40(45)46/h5-16,32,37H,17-21H2,1-4H3
  • InChiKey: KEUBHQUHTAHGOU-UHFFFAOYSA-N  

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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1525 1 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0862 0.5079 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0612 0.3229 0.6357
Mycobacterium ulcerans polyketide synthase 0.0577 0.2963 0.5834
Onchocerca volvulus 0.1525 1 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0612 0.3229 0.6357
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0181 0.0029 0.0056
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0577 0.2963 0.5834
Mycobacterium tuberculosis Probable thioesterase TesA 0.048 0.225 0.443
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.048 0.225 0.4398
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0612 0.3229 0.6357
Mycobacterium ulcerans Type I modular polyketide synthase 0.0577 0.2963 0.5834
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0862 0.5079 1
Onchocerca volvulus 0.1003 0.6132 0.4714
Mycobacterium leprae Polyketide synthase Pks13 0.0862 0.5079 1
Loa Loa (eye worm) hypothetical protein 0.1525 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0381 0.1514 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0559 0.2832 0.5576
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0414 0.1758 0.3461
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0612 0.3229 0.6357
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0464 0.2127 0.4155
Loa Loa (eye worm) fatty acid synthase 0.0569 0.2906 0.2411
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0464 0.2127 0.4188
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.1093 0.6794 0.6794
Loa Loa (eye worm) hypothetical protein 0.1525 1 1
Onchocerca volvulus Fatty acid synthase homolog 0.1039 0.6397 0.5077
Toxoplasma gondii type I fatty acid synthase, putative 0.0612 0.3229 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1525 1 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0539 0.2682 0.2172
Mycobacterium ulcerans fatty acid synthase Fas 0.0181 0.0029 0.0056
Mycobacterium ulcerans polyketide synthase 0.0612 0.3229 0.6357
Mycobacterium ulcerans Type I modular polyketide synthase 0.0577 0.2963 0.5834
Mycobacterium ulcerans polyketide synthase Pks13 0.0862 0.5079 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0577 0.2963 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0328 0.1117 0.2199
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0612 0.3229 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0381 0.1514 0.2981
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0198 0.0155 0.0306
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0559 0.2832 0.5576
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0577 0.2963 0.5834
Loa Loa (eye worm) hypothetical protein 0.0969 0.5872 0.5584
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0464 0.2127 0.4188
Mycobacterium ulcerans thioesterase TesA 0.048 0.225 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0577 0.2963 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0577 0.2963 0.5834
Mycobacterium ulcerans thioesterase 0.048 0.225 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0471 0.2184 0.4299
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0612 0.3229 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0233 0.0415 0.0817
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0374 0.146 0.2574
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0612 0.3229 0.6337
Toxoplasma gondii type I fatty acid synthase, putative 0.041 0.173 0.3708
Onchocerca volvulus 0.1401 0.9082 0.8745
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0577 0.2963 0.581
Mycobacterium leprae Probable polyketide synthase Pks1 0.0612 0.3229 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0577 0.2963 0.5834
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0539 0.2682 0.528
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0577 0.2963 0.2963
Mycobacterium ulcerans polyketide synthase Pks9 0.0381 0.1514 0.2981
Brugia malayi AMP-binding enzyme family protein 0.0539 0.2682 0.2682
Loa Loa (eye worm) hypothetical protein 0.0323 0.1082 0.046

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.63 uM Growth inhibition of human MDA-MB-231 cells ChEMBL. 22464458
IC50 (binding) = 43.29 uM Inhibition of human SIRT1 using Fluor-de-Lys as substrate ChEMBL. 22464458
Inhibition (binding) = 54.8 % Inhibition of human SIRT1 using Fluor-de-Lys as substrate at 50 uM ChEMBL. 22464458

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22464458

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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