Detailed information for compound 1951453

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.563 | Formula: C28H30N4O2
  • H donors: 1 H acceptors: 3 LogP: 4.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C1CCN(CC1)C(=O)c1cc(c(cc1C)C)c1nc2c([nH]1)CCOCC2
  • InChi: 1S/C28H30N4O2/c1-18-15-19(2)24(16-23(18)27-30-25-9-13-34-14-10-26(25)31-27)28(33)32-11-7-22(8-12-32)21-5-3-20(17-29)4-6-21/h3-6,15-16,22H,7-14H2,1-2H3,(H,30,31)
  • InChiKey: CKDKIFRRPXDFBK-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 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
Mycobacterium leprae 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
Mycobacterium tuberculosis Polyketide synthase Pks2 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 polyketide synthase Pks5 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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 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
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 PpsE 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
Mycobacterium ulcerans 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 PpsD 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
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 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) fatty acid synthase 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
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 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
Loa Loa (eye worm) 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
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 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 leprae Polyketide synthase Pks13 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 tuberculosis Probable membrane bound polyketide synthase Pks6 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
Toxoplasma gondii type I fatty acid synthase, putative 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
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 ulcerans polyketide synthase Pks13 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 tuberculosis Probable polyketide synthase Pks1 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 ulcerans polyketide synthase Pks9 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
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase 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 tuberculosis Probable polyketide synthase Pks15 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 polyketide synthase 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
Onchocerca volvulus Fatty acid synthase homolog 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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 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
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 PpsC 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

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
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0008 0 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.4262 0.6337
Schistosoma mansoni transcription factor LCR-F1 0.0025 0.2981 0.2981
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.3774 0.5599
Brugia malayi Methyltransferase-like protein 4 0.0009 0.0264 0.0306
Loa Loa (eye worm) hypothetical protein 0.0051 0.7508 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0008 0 0.5
Entamoeba histolytica hypothetical protein 0.0025 0.2981 0.5
Mycobacterium ulcerans thioesterase TesA 0.0025 0.306 0.4682
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.2156 0.2941
Mycobacterium ulcerans polyketide synthase MbtD 0.0009 0.0297 0.0454
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.0264 0.5
Entamoeba histolytica hypothetical protein 0.0025 0.2981 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2909 0.4155
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.4262 0.6376
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3935 0.5856
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3935 0.6023
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.359 0.4782
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.359 0.5305
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.0332 0.0508
Echinococcus multilocularis kelch ECH associated protein 1 0.0065 0.9969 0.9969
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0015 0.1337 0.3136
Brugia malayi hypothetical protein 0.0025 0.2981 0.345
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3935 0.6023
Loa Loa (eye worm) acyl carrier protein 0.0014 0.1097 0.1462
Onchocerca volvulus 0.0052 0.7826 0.9285
Echinococcus multilocularis kelch ECH associated protein 1 0.0065 0.9969 0.9969
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.6534 1
Mycobacterium ulcerans polyketide synthase 0.0032 0.4262 0.6522
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.3774 0.5599
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0025 0.2981 0.299
Schistosoma mansoni hypothetical protein 0.0025 0.2981 0.2981
Giardia lamblia Methyltransferase like 2 0.0009 0.0264 0.5
Echinococcus granulosus kelch ECH associated protein 1 0.0065 0.9969 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.359 0.4155
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0008 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.3935 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.4262 0.6522
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.6534 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.3935 0.4555
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2456 0.3495
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.3935 0.581
Brugia malayi AMP-binding enzyme family protein 0.0009 0.0297 0.0343
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0009 0.0297 0.0052
Schistosoma mansoni methyltransferase-related 0.0009 0.0264 0.0264
Entamoeba histolytica hypothetical protein 0.0025 0.2981 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0806 0.0864
Loa Loa (eye worm) fatty acid synthase 0.003 0.3865 0.5149
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3935 0.6023
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0025 0.2981 0.2981
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0008 0 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4262 0.6376
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4262 0.6522
Schistosoma mansoni hypothetical protein 0.0065 1 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.306 0.4398
Leishmania major hypothetical protein, conserved 0.0009 0.0264 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.306 0.4459
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.3935 0.5856
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0009 0.0332 0.0108
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2909 0.4452
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.209 0.4903
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.4262 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3935 0.6023
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.2156 0.3299
Echinococcus granulosus kelch ECH associated protein 1 like 0.0065 0.9969 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.6534 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.2156 0.3299
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.4262 0.6337
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0008 0 0.5
Mycobacterium ulcerans polyketide synthase 0.003 0.3935 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.4262 0.6376
Mycobacterium ulcerans thioesterase 0.0025 0.306 0.4682
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.6534 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1668 0.224
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0487 0.0356
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2978 0.4329
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.3935 0.5856
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0008 0 0.5
Entamoeba histolytica hypothetical protein 0.0025 0.2981 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.4262 0.6337
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.864 1
Echinococcus granulosus kelch ECH associated protein 1 like 0.0065 0.9969 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.8153 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0008 0 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2421 0.5682
Loa Loa (eye worm) hypothetical protein 0.0017 0.1625 0.2164
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2909 0.4452

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 470 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

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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