Detailed information for compound 1679604

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1847.81 | Formula: C71H114N24O34
  • H donors: 31 H acceptors: 34 LogP: -18.75 Rotable bonds: 85
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)CCC(=O)N)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N
  • InChi: 1S/C71H114N24O34/c72-26-2-1-6-32(83-56(115)31(73)5-3-27-81-70(77)78)57(116)85-35(9-18-46(75)97)61(120)88-38(12-21-49(101)102)63(122)90-40(14-23-51(105)106)65(124)94-44(30-55(113)114)68(127)92-41(15-24-52(107)108)66(125)95-43(29-54(111)112)67(126)91-39(13-22-50(103)104)64(123)89-37(11-20-48(99)100)62(121)87-36(10-19-47(76)98)60(119)86-34(8-17-45(74)96)59(118)84-33(7-4-28-82-71(79)80)58(117)93-42(69(128)129)16-25-53(109)110/h31-44H,1-30,72-73H2,(H2,74,96)(H2,75,97)(H2,76,98)(H,83,115)(H,84,118)(H,85,116)(H,86,119)(H,87,121)(H,88,120)(H,89,123)(H,90,122)(H,91,126)(H,92,127)(H,93,117)(H,94,124)(H,95,125)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,128,129)(H4,77,78,81)(H4,79,80,82)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
  • InChiKey: ZXORLLJNASICEY-FACPCSDQSA-N  


Substructure search Similarity search

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
Gallus gallus Fatty acid synthase Starlite/ChEMBL 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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 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
Loa Loa (eye worm) hypothetical protein 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
Toxoplasma gondii type I 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
Mycobacterium tuberculosis Probable polyketide synthase Pks15 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
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 PpsE 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
Toxoplasma gondii AMP-binding enzyme domain-containing protein 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 Polyketide synthase Pks12 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
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 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, putative 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 Polyketide synthase Pks13 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 leprae 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
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
Cryptosporidium parvum type I fatty acid synthase 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 tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 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 tuberculosis Probable polyketide synthase Pks5 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
Cryptosporidium parvum 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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 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
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus 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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 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 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
Mycobacterium ulcerans polyketide synthase Pks9 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
Neospora caninum Short-chain dehydrogenase/reductase SDR, related 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 polyketide 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
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 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 ulcerans Type I modular polyketide synthase 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 Probable polyketide beta-ketoacyl synthase Pks3 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 PpsB 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
Loa Loa (eye worm) hypothetical protein 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   2512 aa 2600 aa 42.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Polyketide synthase Pks13 0.0096 0.7417 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0068 0.463 0.6242
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0068 0.463 0.6242
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0062 0.4135 0.5575
Mycobacterium ulcerans polyketide synthase Pks9 0.0041 0.2046 0.2665
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0096 0.7417 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0063 0.4229 0.5621
Mycobacterium ulcerans polyketide synthase 0.0063 0.4229 0.5647
Mycobacterium ulcerans polyketide synthase 0.0068 0.463 0.6193
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0063 0.4229 0.4174
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0063 0.4229 0.5647
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0063 0.4229 0.5621
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0068 0.463 0.6171
Mycobacterium ulcerans Type I modular polyketide synthase 0.0063 0.4229 0.5647
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0056 0.3484 0.4597
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.005 0.297 0.3927
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0065 0.4361 0.5879
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0038 0.1777 0.2396
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0041 0.2046 0.2665
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0021 0.0095 0.0128
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.005 0.297 0.3891
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0027 0.0719 0.097
Mycobacterium ulcerans Type I modular polyketide synthase 0.0063 0.4229 0.5647
Onchocerca volvulus Fatty acid synthase homolog 0.012 0.9731 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0062 0.4135 0.4059
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0068 0.463 0.6242
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0051 0.3055 0.4119
Mycobacterium ulcerans thioesterase 0.0056 0.3484 0.4629
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0048 0.2743 0.3698
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.005 0.297 0.3927
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0096 0.7417 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0041 0.2046 0.2622
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0043 0.2294 0.2834
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0068 0.463 0.6193
Loa Loa (eye worm) hypothetical protein 0.0034 0.1395 0.0423
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0063 0.4229 0.5702
Mycobacterium leprae Probable polyketide synthase Pks1 0.0068 0.463 0.6171
Mycobacterium ulcerans Type I modular polyketide synthase 0.0063 0.4229 0.5647
Loa Loa (eye worm) hypothetical protein 0.0109 0.8611 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0021 0.0138 0.0186
Brugia malayi AMP-binding enzyme family protein 0.0062 0.4135 0.4079
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0068 0.463 0.6171
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0065 0.4361 0.5879
Mycobacterium ulcerans polyketide synthase Pks13 0.0096 0.7417 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0068 0.463 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0048 0.2701 0.4082
Mycobacterium ulcerans thioesterase TesA 0.0056 0.3484 0.4629
Onchocerca volvulus 0.0116 0.9331 0.9285
Mycobacterium ulcerans fatty acid synthase Fas 0.0021 0.0138 0.0059
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0068 0.463 0.6193
Mycobacterium tuberculosis Probable thioesterase TesA 0.0056 0.3484 0.4697
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0063 0.4229 0.5702
Loa Loa (eye worm) fatty acid synthase 0.0066 0.4472 0.4507
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0063 0.4229 0.5702

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 uM Inhibition of human recombinant FASN thioesterase domain ChEMBL. 21726077
IC50 (binding) = 16 uM Inhibition of chicken liver FASN ketoreductase activity ChEMBL. 21726077

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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