Detailed information for compound 1487848

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.601 | Formula: C29H35F4N3O2
  • H donors: 2 H acceptors: 2 LogP: 6.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cc(cc(c1)C(F)(F)F)c1cc2c(n1CC(=O)NC(C)(C)C)ccc(c2)C(C(=O)NC(C)(C)C)(C)C
  • InChi: 1S/C29H35F4N3O2/c1-26(2,3)34-24(37)16-36-22-10-9-19(28(7,8)25(38)35-27(4,5)6)11-18(22)14-23(36)17-12-20(29(31,32)33)15-21(30)13-17/h9-15H,16H2,1-8H3,(H,34,37)(H,35,38)
  • InChiKey: SWWXJQJSZOXVEH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.113 0.581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.1232 0.6337
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0551 0.2574
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.113 0.581
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0572 0.2941
Mycobacterium ulcerans polyketide synthase 0.0026 0.1232 0.6337
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2509 0.2324
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.2451 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.8133 0.8087
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1737 0.1278
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.1944 1
Loa Loa (eye worm) hypothetical protein 0.0156 1 1
Brugia malayi TAR-binding protein 0.0128 0.8133 0.803
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0572 0.2941
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2509 0.2093
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2509 0.2093
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.1079 0.5551
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.1944 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.113 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0808 0.4155
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.1021 0.0801
Echinococcus multilocularis muscleblind protein 1 0.0156 1 1
Echinococcus granulosus tar DNA binding protein 0.0128 0.8133 0.803
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.1021 0.5254
Mycobacterium ulcerans thioesterase TesA 0.002 0.0855 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.0572 0.2941
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2781 0.238
Schistosoma mansoni hypothetical protein 0.0033 0.1737 0.1592
Loa Loa (eye worm) RNA binding protein 0.0128 0.8133 0.8087
Schistosoma mansoni tar DNA-binding protein 0.0128 0.8133 1
Echinococcus granulosus muscleblind protein 0.0156 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.113 0.581
Schistosoma mansoni tar DNA-binding protein 0.0128 0.8133 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.8133 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0419 0.2155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0808 0.4155
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.1232 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.113 0.581
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.1232 0.6337
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.2604 0.2193
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.113 0.581
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2509 0.2606
Brugia malayi RNA binding protein 0.0128 0.8133 0.803
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0855 0.4398
Loa Loa (eye worm) hypothetical protein 0.0049 0.2781 0.2603
Loa Loa (eye worm) TAR-binding protein 0.0128 0.8133 0.8087
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2509 0.2093
Echinococcus multilocularis tar DNA binding protein 0.0128 0.8133 0.803
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2509 0.2093
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.0655 0.3708
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.113 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.1232 0.6337
Schistosoma mansoni tar DNA-binding protein 0.0128 0.8133 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.113 0.581
Loa Loa (eye worm) hypothetical protein 0.0014 0.0405 0.0169
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.1944 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2509 0.2093
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2781 0.238
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0829 0.4267
Loa Loa (eye worm) hypothetical protein 0.0156 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0526 0.0293
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.113 0.0637
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.2781 0.2603
Mycobacterium ulcerans polyketide synthase 0.0024 0.113 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.1944 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1232 0.6337
Loa Loa (eye worm) hypothetical protein 0.0033 0.1737 0.1534
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0666 0.3424
Loa Loa (eye worm) hypothetical protein 0.0041 0.2249 0.2059
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1232 0.6337
Echinococcus multilocularis muscleblind protein 0.0156 1 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.8133 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0008 0.0049 0.0251
Onchocerca volvulus 0.0042 0.2349 0.9285
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0526 0.0293
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0855 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0149 0.0765
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0808 0.4155
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.1232 0.6337
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1021 0.0523
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.1079 0.5551
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2509 0.2606
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1232 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.113 0.581
Mycobacterium ulcerans thioesterase 0.002 0.0855 0.4398
Loa Loa (eye worm) fatty acid synthase 0.0024 0.1108 0.0889
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.8133 0.803
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2509 0.2606
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.1232 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 30 uM Activity at PXR by induction assay ChEMBL. 21195616
Inhibition (binding) = 0.4 % Blockade of Cav2.2 channel at 10 uM by fluorescent calcium-influx assay ChEMBL. 21195616
Inhibition (binding) = 88 % Blockade of Cav1.2 channel at 10 uM by fluorescent calcium-influx assay ChEMBL. 21195616

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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