Detailed information for compound 1487516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 685.852 | Formula: C39H51N5O6
  • H donors: 2 H acceptors: 3 LogP: 3.01 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(N(C1=O)CCc1c2[nH]c2c1ccc(c2)c1ccco1)CCC1CCCC1)NCCN1CCOCC1
  • InChi: 1S/C39H51N5O6/c45-35(40-12-14-42-15-20-48-21-16-42)26-29-24-32(38(47)43-17-22-49-23-18-43)39(11-9-27-4-1-2-5-27)36-31(10-13-44(39)37(29)46)30-8-7-28(25-33(30)41-36)34-6-3-19-50-34/h3,6-8,19,25,27,29,32,41H,1-2,4-5,9-18,20-24,26H2,(H,40,45)/t29-,32-,39+/m1/s1
  • InChiKey: QUUWGVAZRPBGHS-AIKCQAODSA-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
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 tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 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
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
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 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 Phenolpthiocerol synthesis type-I polyketide synthase PpsA 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 type I fatty acid synthase, putative 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
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family 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
Toxoplasma gondii type I fatty acid synthase, putative 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 multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium leprae 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
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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 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
Loa Loa (eye worm) hypothetical protein 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 Probable polyketide synthase Pks8 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
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 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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 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 ulcerans Type I modular polyketide 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
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 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 ulcerans polyketide 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 Polyketide synthase Pks12 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 tuberculosis Polyketide synthase Pks13 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 ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Onchocerca volvulus 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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 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 leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 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 Pks9 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 ulcerans polyketide synthase Pks13 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 Pks2 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.0335 0.5463
Loa Loa (eye worm) hypothetical protein 0.0104 0.1719 0.2722
Entamoeba histolytica MIR domain protein 0.0037 0.0458 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0167 0.29 0.2807
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0067 0.1019 0.0901
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.0369 0.6033
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.0369 0.481
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0369 0.6033
Schistosoma mansoni hypothetical protein 0.0135 0.2295 0.2195
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2467 0.3928
Schistosoma mansoni hypothetical protein 0.0041 0.0542 0.0418
Loa Loa (eye worm) hypothetical protein 0.006 0.0898 0.1397
Mycobacterium ulcerans thioesterase TesA 0.0025 0.0241 0.2064
Mycobacterium ulcerans polyketide synthase 0.003 0.0335 0.4065
Echinococcus multilocularis geminin 0.0205 0.3596 0.4375
Loa Loa (eye worm) MIR domain-containing protein 0.0037 0.0458 0.0688
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0137 0.2574
Echinococcus multilocularis stromal cell derived factor 2 0.0037 0.0458 0.0415
Mycobacterium ulcerans polyketide synthase 0.0032 0.0369 0.481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0225 0.172
Echinococcus multilocularis ryanodine receptor 44f 0.0346 0.6232 0.7701
Echinococcus multilocularis ryanodine receptor 44f 0.0443 0.8054 1
Loa Loa (eye worm) hypothetical protein 0.01 0.1639 0.2592
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.0612 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.6232 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.0317 0.5182
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0298 0.0171
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.0335 0.4065
Echinococcus granulosus stromal cell derived factor 2 0.0037 0.0458 0.0415
Mycobacterium ulcerans thioesterase 0.0025 0.0241 0.2064
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.0298 0.4861
Schistosoma mansoni ryanodine receptor related 0.0547 1 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.0298 0.043
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.0612 1
Schistosoma mansoni hypothetical protein 0.0205 0.3596 0.3513
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0369 0.481
Loa Loa (eye worm) ryanodine receptor 0.0204 0.3593 0.5744
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.0369 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0176 0.288
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0197 0.346 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.0369 0.481
Loa Loa (eye worm) hypothetical protein 0.0051 0.0716 0.1105
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0225 0.172
Brugia malayi cation channel family protein 0.0234 0.4145 0.4069
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0037 0.0458 0.0333
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0225 0.172
Loa Loa (eye worm) hypothetical protein 0.0067 0.1019 0.1592
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.0785 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.0241 0.3934
Echinococcus granulosus geminin 0.0205 0.3596 0.4375
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.0369 0.6033
Trichomonas vaginalis mannosyltransferase 1, putative 0.0037 0.0458 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.0335 0.5463
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0335 0.4065
Onchocerca volvulus 0.0037 0.0458 0.3286
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0898 0.0779
Loa Loa (eye worm) hypothetical protein 0.0019 0.0129 0.0157
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.0369 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0092 0.1505
Schistosoma mansoni hypothetical protein 0.0205 0.3596 0.3513
Brugia malayi MH2 domain containing protein 0.0144 0.2467 0.2368
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0173 0.3708
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.0369 0.481
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0335 0.5463
Leishmania major hypothetical protein, conserved 0.0134 0.228 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.0612 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0129 0.0157
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0898 0.0779
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.0335 0.4065
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0542 0.0418
Loa Loa (eye worm) hypothetical protein 0.0017 0.0088 0.0091
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.0241 0.2064
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2467 0.3928
Echinococcus granulosus ryanodine receptor 44f 0.0346 0.6232 0.7701
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.0838 0.0718
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0232 0.3792
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0335 0.4065
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0335 0.4065
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0197 0.346 0.5
Loa Loa (eye worm) ryanodine receptor 0.0129 0.2187 0.3476
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0335 0.4065
Onchocerca volvulus 0.0052 0.0751 0.9285
Echinococcus granulosus ryanodine receptor 44f 0.0443 0.8054 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.0335 0.0208
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0898 0.1397
Loa Loa (eye worm) fatty acid synthase 0.003 0.0327 0.0477
Loa Loa (eye worm) hypothetical protein 0.0041 0.0542 0.0823
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0063 0.0953 0.0835
Brugia malayi MIR domain containing protein 0.0037 0.0458 0.0333
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.0317 0.5182
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.0612 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.76 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) 6.62 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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