Detailed information for compound 1407346

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.45 | Formula: C23H24F3N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CC(CC1=O)C(=O)Nc1cc(ccc1N1CCCC1)C(F)(F)F
  • InChi: 1S/C23H24F3N3O3/c1-32-20-7-3-2-6-19(20)29-14-15(12-21(29)30)22(31)27-17-13-16(23(24,25)26)8-9-18(17)28-10-4-5-11-28/h2-3,6-9,13,15H,4-5,10-12,14H2,1H3,(H,27,31)
  • InChiKey: LFAITIWIVZEKAO-UHFFFAOYSA-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 Probable multifunctional mycocerosic acid synthase membrane-associated Mas 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 polyketide synthase Pks9 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 phenolpthiocerol synthesis type-I polyketide synthase PpsA 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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 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
Toxoplasma gondii type I fatty acid 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 Probable polyketide synthase Pks1 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 PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase 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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 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 Fatty acid synthase homolog 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 ulcerans Type I modular polyketide synthase 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 polyketide synthase Pks13 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
Loa Loa (eye worm) 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
Loa Loa (eye worm) 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 Polyketide synthase Pks12 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 tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 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
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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 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
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 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 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 leprae Polyketide synthase Pks13 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
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 ulcerans multifunctional mycocerosic acid synthase membrane-associated 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
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
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 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 tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 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 Pks15 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 Probable 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
Loa Loa (eye worm) hypothetical protein 0.0043 0.2937 0.2711
Loa Loa (eye worm) hypothetical protein 0.0019 0.077 0.0474
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.1922 0.481
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.3079 1
Echinococcus granulosus semaphorin 1A 0.0043 0.2937 0.2348
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1922 0.481
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.158 0.5131
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0162 0.0527
Entamoeba histolytica protein kinase domain containing protein 0.0024 0.1222 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.1756 0.1068
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.1233 0.172
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.1233 0.172
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0985 0.3708
Onchocerca volvulus 0.0104 0.831 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.3903 0.3452
Mycobacterium ulcerans polyketide synthase 0.0032 0.1922 0.481
Schistosoma mansoni semaphorin 5-related 0.0043 0.2937 0.2874
Loa Loa (eye worm) hypothetical protein 0.006 0.4454 0.4276
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.1922 0.481
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.3079 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.2937 0.2711
Onchocerca volvulus 0.0043 0.2937 0.2016
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.077 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.2937 0.2711
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1756 0.4065
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.1674 0.5436
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0019 0.077 0.5
Brugia malayi AMP-binding enzyme family protein 0.0028 0.158 0.0878
Loa Loa (eye worm) hypothetical protein 0.0019 0.077 0.0474
Brugia malayi Sema domain containing protein 0.0043 0.2937 0.2348
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1756 0.5702
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.1756 0.4065
Loa Loa (eye worm) hypothetical protein 0.0017 0.0579 0.0277
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.1268 0.4119
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.3079 1
Echinococcus granulosus semaphorin 5B 0.0043 0.2937 0.2348
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0019 0.077 0.5
Brugia malayi hypothetical protein 0.0043 0.2937 0.2348
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0019 0.077 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.2937 0.2874
Loa Loa (eye worm) hypothetical protein 0.0043 0.2937 0.2711
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1756 0.4065
Schistosoma mansoni hypothetical protein 0.0043 0.2937 0.2874
Schistosoma mansoni plexin 0.006 0.4454 0.4885
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0816 0.2574
Echinococcus multilocularis hypothetical protein 0.0043 0.2937 0.2348
Loa Loa (eye worm) hypothetical protein 0.0051 0.3575 0.3369
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.3079 1
Schistosoma mansoni plexin 0.0104 0.831 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.1674 0.5436
Schistosoma mansoni hypothetical protein 0.006 0.4454 0.4885
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.1756 0.4065
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.077 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.1002 0.3255
Loa Loa (eye worm) hypothetical protein 0.0019 0.077 0.0474
Loa Loa (eye worm) fatty acid synthase 0.003 0.172 0.1455
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1756 0.4065
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.1922 0.6242
Mycobacterium ulcerans polyketide synthase 0.003 0.1756 0.4065
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0019 0.077 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.2937 0.2711
Brugia malayi Plexin repeat family protein 0.0104 0.831 0.8169
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.077 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.2937 0.2711
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.1756 0.5702
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1756 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.1922 0.481
Brugia malayi hypothetical protein 0.0043 0.2937 0.2348
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1922 0.6242
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.077 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0043 0.2937 0.2711
Mycobacterium ulcerans thioesterase 0.0025 0.131 0.2064
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.077 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0601 0.1953
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.4152 0.3664
Brugia malayi Sema domain containing protein 0.0043 0.2937 0.2348
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.1756 0.5702
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.131 0.4254
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.158 0.131
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.1233 0.172
Loa Loa (eye worm) hypothetical protein 0.0019 0.077 0.0474
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0019 0.077 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0024 0.1222 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.1922 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.131 0.2064
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.077 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.1922 0.481
Mycobacterium ulcerans thioesterase TesA 0.0025 0.131 0.2064
Echinococcus multilocularis semaphorin 5B 0.0043 0.2937 0.2348
Onchocerca volvulus 0.0052 0.3737 0.3205
Loa Loa (eye worm) hypothetical protein 0.0104 0.831 0.8256
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.1922 0.6242
Loa Loa (eye worm) sema domain-containing protein 0.0043 0.2937 0.2711
Trichomonas vaginalis conserved hypothetical protein 0.0019 0.077 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 6.81 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
IC50 (functional) 7.17 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
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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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