Detailed information for compound 1728565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.611 | Formula: C28H27N5O3S
  • H donors: 1 H acceptors: 6 LogP: 3.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)C1CCN(CC1)C(=O)c1cc(c(cc1C)C)c1nc2c([nH]1)cnc(c2)S(=O)(=O)C
  • InChi: 1S/C28H27N5O3S/c1-17-12-18(2)23(13-22(17)27-31-24-14-26(37(3,35)36)30-16-25(24)32-27)28(34)33-10-8-21(9-11-33)20-6-4-19(15-29)5-7-20/h4-7,12-14,16,21H,8-11H2,1-3H3,(H,31,32)
  • InChiKey: POKZTVXFAGESFV-UHFFFAOYSA-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
Homo sapiens fatty acid synthase Starlite/ChEMBL References
Rattus norvegicus Fatty acid synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Fatty acid synthase   2505 aa 2611 aa 43.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans thioesterase 0.0053 0.3442 0.4619
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0039 0.2015 0.2638
Mycobacterium tuberculosis Probable thioesterase TesA 0.0053 0.3442 0.4648
Mycobacterium ulcerans Type I modular polyketide synthase 0.006 0.4207 0.5656
Loa Loa (eye worm) hypothetical protein 0.0032 0.1362 0.0443
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.002 0.0083 0.0112
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0064 0.4608 0.6202
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0064 0.4608 0.6179
Loa Loa (eye worm) hypothetical protein 0.0103 0.8606 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0064 0.4608 0.6179
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.006 0.4207 0.568
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0061 0.4323 0.5836
Toxoplasma gondii type I fatty acid synthase, putative 0.0045 0.2657 0.4063
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0041 0.2248 0.2821
Mycobacterium ulcerans polyketide synthase 0.006 0.4207 0.5656
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0064 0.4608 0.6222
Mycobacterium ulcerans Type I modular polyketide synthase 0.006 0.4207 0.5656
Onchocerca volvulus 0.011 0.9312 0.9285
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.006 0.4207 0.563
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0064 0.4608 0.6222
Mycobacterium leprae Polyketide synthase Pks13 0.0091 0.7407 1
Brugia malayi AMP-binding enzyme family protein 0.0059 0.4096 0.4096
Toxoplasma gondii type I fatty acid synthase, putative 0.0064 0.4608 1
Mycobacterium ulcerans thioesterase TesA 0.0053 0.3442 0.4619
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0064 0.4608 0.6202
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0048 0.2942 0.394
Onchocerca volvulus Fatty acid synthase homolog 0.0114 0.9714 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0064 0.4608 0.6222
Mycobacterium leprae Probable polyketide synthase Pks1 0.0064 0.4608 0.6179
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0091 0.7407 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0091 0.7407 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0036 0.1729 0.2335
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0048 0.2942 0.3904
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0059 0.4096 0.553
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.006 0.4207 0.5656
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0045 0.2699 0.3644
Mycobacterium ulcerans polyketide synthase Pks9 0.0039 0.2015 0.2681
Mycobacterium ulcerans polyketide synthase 0.0064 0.4608 0.6202
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.006 0.4207 0.568
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0053 0.3442 0.4587
Loa Loa (eye worm) fatty acid synthase 0.0062 0.4435 0.4497
Mycobacterium ulcerans fatty acid synthase Fas 0.002 0.0083 0.0059
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0049 0.3028 0.4088
Brugia malayi AMP-binding enzyme family protein 0.0019 0.004 0.004
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.006 0.4207 0.568
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.006 0.4207 0.563
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0048 0.2942 0.394
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0061 0.4323 0.5836
Mycobacterium ulcerans Type I modular polyketide synthase 0.006 0.4207 0.5656
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0059 0.4096 0.405
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0026 0.0667 0.0901
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0091 0.7407 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0019 0.004 0.0054
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.006 0.4207 0.4207
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0039 0.2015 0.2681

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 85 nM BindingDB_Patents: Biochemical Assay. The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4â-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission. ChEMBL. No reference
IC50 (binding) = 0.085 uM Inhibition of human FASN assessed as release of co-enzyme A ChEMBL. 24900571
IC50 (binding) = 2.43 uM Inhibition of rat FASN assessed as release of co-enzyme A ChEMBL. 24900571

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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