Detailed information for compound 1514003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 614.778 | Formula: C35H46N6O4
  • H donors: 2 H acceptors: 4 LogP: 2.7 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(N(C1=O)CCc1c2[nH]c2c1cccc2)CCC1CCCC1)NCCCn1cncc1
  • InChi: 1S/C35H46N6O4/c42-31(37-13-5-15-39-17-14-36-24-39)23-26-22-29(34(44)40-18-20-45-21-19-40)35(12-10-25-6-1-2-7-25)32-28(11-16-41(35)33(26)43)27-8-3-4-9-30(27)38-32/h3-4,8-9,14,17,24-26,29,38H,1-2,5-7,10-13,15-16,18-23H2,(H,37,42)/t26?,29-,35+/m1/s1
  • InChiKey: SAHWSSXAGBDIID-ICYBTLHLSA-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
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
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 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 leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 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 ulcerans Type I modular polyketide synthase 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 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 PPSE 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 tuberculosis Polyketide synthase Pks2 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
Brugia malayi 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 PPSB 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 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 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 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
Neospora caninum KR domain domain-containing protein, putative 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
Loa Loa (eye worm) hypothetical 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
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 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 ulcerans polyketide synthase 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
Cryptosporidium parvum polyketide synthase 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
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 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 ulcerans Type I modular polyketide synthase 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
Loa Loa (eye worm) acyl carrier protein 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 tuberculosis Polyketide synthase Pks12 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 polyketide synthase Pks1 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 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 Pks13 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

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 thioesterase TesA 0.0025 0.2883 0.272
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.9138 0.8994
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0018 0.1428 0.2107
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.3137 0.2634
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0018 0.1428 0.2107
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.423 0.5239
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3478 0.5131
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.423 0.5239
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.3684 0.5436
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.8873 0.879
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0018 0.1428 0.2107
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.3137 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0018 0.1428 0.2107
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.3865 0.5702
Brugia malayi Cytochrome P450 family protein 0.0056 0.8873 0.8685
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.423 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.6777 1
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3478 0.2391
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.2883 0.4254
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.3865 0.5702
Loa Loa (eye worm) cytochrome P450 0.0018 0.1428 0.0799
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0018 0.1428 0.2107
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.187 0.0826
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2714 0.2404
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3865 0.4555
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.3865 0.4555
Loa Loa (eye worm) CYP4Cod1 0.0026 0.3137 0.2634
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3865 0.4555
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.3137 0.2634
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0018 0.1428 0.2107
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.423 0.6242
Mycobacterium ulcerans thioesterase 0.0025 0.2883 0.272
Toxoplasma gondii cytochrome p450 superfamily protein 0.0018 0.1428 0.1452
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0026 0.3137 0.3195
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0018 0.1428 0.2107
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.6777 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.3137 0.1994
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0018 0.1428 0.2107
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0018 0.1428 0.2107
Trypanosoma brucei cytochrome P450, putative 0.0026 0.3137 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.6777 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.8591 0.784
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.6777 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.423 0.5239
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0357 0.0527
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.187 0.0826
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0018 0.1428 0.2107
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2206 0.3255
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0018 0.1428 0.2107
Onchocerca volvulus 0.0052 0.8226 0.728
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.423 0.6242
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3865 0.4555
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3865 0.5702
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.1796 0.2574
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.423 0.6242
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.3865 0.4555
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.423 0.5239
Leishmania major cytochrome p450-like protein 0.0026 0.3137 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0018 0.1428 0.2107
Mycobacterium ulcerans polyketide synthase 0.0032 0.423 0.5239
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0018 0.1428 0.2107
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2714 0.2404
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.2883 0.272
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1324 0.1953
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3478 0.2999
Loa Loa (eye worm) hypothetical protein 0.0017 0.1275 0.0635
Brugia malayi Cytochrome P450 family protein 0.0026 0.3137 0.1994
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.3865 0.2843
Loa Loa (eye worm) hypothetical protein 0.0051 0.7869 0.7712
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2792 0.4119
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.423 0.5239
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0018 0.1428 0.2107
Loa Loa (eye worm) fatty acid synthase 0.003 0.3786 0.333
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2714 0.2404
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0018 0.1428 0.2107
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2168 0.3708
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0018 0.1428 0.2107
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.187 0.0826
Mycobacterium ulcerans polyketide synthase 0.003 0.3865 0.4555
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0018 0.1428 0.2107
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0018 0.1428 0.2107
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.3684 0.5436
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3865 0.4555
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0018 0.1428 0.2107
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0018 0.1428 0.2107
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.3137 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 2.7 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 4.37 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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