Detailed information for compound 1831855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 713.771 | Formula: C42H37F2N5O4
  • H donors: 2 H acceptors: 4 LogP: 3.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)/C=C/1\CN(C[C@]2(C1=O)[C@@H](CN([C@@]12C(=O)Nc2c1cccc2)C)c1ccc(cc1)F)C(=O)[C@@H]1CCN([C@@]21C(=O)Nc1c2cccc1)C
  • InChi: 1S/C42H37F2N5O4/c1-47-20-19-32(41(47)30-7-3-5-9-34(30)45-38(41)52)37(51)49-22-27(21-25-11-15-28(43)16-12-25)36(50)40(24-49)33(26-13-17-29(44)18-14-26)23-48(2)42(40)31-8-4-6-10-35(31)46-39(42)53/h3-18,21,32-33H,19-20,22-24H2,1-2H3,(H,45,52)(H,46,53)/b27-21+/t32-,33-,40+,41-,42+/m0/s1
  • InChiKey: JBSBVWSGDQEAHW-QGBZOZHCSA-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
Equus caballus Cholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Loa Loa (eye worm) hypothetical protein Cholinesterase   574 aa 573 aa 26.4 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Cholinesterase   574 aa 547 aa 29.4 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Echinococcus granulosus BC026374 protein S09 family Cholinesterase   574 aa 642 aa 34.4 %
Echinococcus multilocularis neuroligin Cholinesterase   574 aa 493 aa 26.2 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Cholinesterase   574 aa 590 aa 25.1 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 549 aa 29.5 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Cholinesterase   574 aa 560 aa 29.3 %
Loa Loa (eye worm) hypothetical protein Cholinesterase   574 aa 520 aa 27.1 %
Onchocerca volvulus Cholinesterase   574 aa 586 aa 27.1 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Echinococcus multilocularis BC026374 protein (S09 family) Cholinesterase   574 aa 636 aa 34.9 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 472 aa 27.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans polyketide synthase 0.0352 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0341 0.4168 0.5576
Toxoplasma gondii type I fatty acid synthase, putative 0.025 0.2547 0.3708
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0253 0.2588 0.3461
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.0994 0.0045
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0228 0.2149 0.2574
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0374 0.4752 0.6357
Mycobacterium ulcerans thioesterase TesA 0.0293 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0341 0.4168 0.5576
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0374 0.4752 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.02 0.1644 0.2199
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0352 0.4361 0.4361
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0374 0.4752 0.6357
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0233 0.2228 0.2941
Mycobacterium ulcerans polyketide synthase 0.0374 0.4752 0.6357
Loa Loa (eye worm) hypothetical protein 0.0164 0.0994 0.0045
Mycobacterium ulcerans fatty acid synthase Fas 0.0111 0.0042 0.0056
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.0994 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0352 0.4361 0.5834
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0374 0.4752 0.6357
Mycobacterium leprae Probable polyketide synthase Pks1 0.0374 0.4752 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0329 0.3948 0.3889
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0994 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0634 0.9416 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0283 0.3131 0.4155
Loa Loa (eye worm) carboxylesterase 0.0164 0.0994 0.0045
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0352 0.4361 0.581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0374 0.4752 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0352 0.4361 0.5834
Loa Loa (eye worm) hypothetical protein 0.0164 0.0994 0.0045
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.0994 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.0994 0.0994
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0111 0.0042 0.0056
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0352 0.4361 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0283 0.3131 0.4188
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0374 0.4752 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0142 0.061 0.0817
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0283 0.3131 0.4188
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0121 0.0229 0.0306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0233 0.2228 0.2981
Toxoplasma gondii type I fatty acid synthase, putative 0.0374 0.4752 1
Loa Loa (eye worm) fatty acid synthase 0.0347 0.4277 0.4318
Mycobacterium ulcerans Type I modular polyketide synthase 0.0352 0.4361 0.5834
Mycobacterium ulcerans polyketide synthase Pks13 0.0526 0.7476 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.0994 0.5
Onchocerca volvulus 0.0612 0.9025 0.9285
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0329 0.3948 0.528
Echinococcus granulosus carboxylesterase 5A 0.0164 0.0994 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0352 0.4361 0.5834
Mycobacterium ulcerans thioesterase 0.0293 0.3311 0.443
Mycobacterium leprae Polyketide synthase Pks13 0.0526 0.7476 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0293 0.3311 0.443
Loa Loa (eye worm) hypothetical protein 0.0197 0.1592 0.0823
Echinococcus granulosus acetylcholinesterase 0.0164 0.0994 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.0994 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0352 0.4361 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0288 0.3214 0.4299
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0374 0.4752 0.6357
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0526 0.7476 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0352 0.4361 0.5834
Mycobacterium ulcerans polyketide synthase Pks9 0.0233 0.2228 0.2981
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0293 0.3311 0.4398
Brugia malayi Carboxylesterase family protein 0.0164 0.0994 0.0994
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0352 0.4361 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0526 0.7476 1
Loa Loa (eye worm) hypothetical protein 0.0591 0.8643 1
Brugia malayi AMP-binding enzyme family protein 0.0329 0.3948 0.3948

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.35 uM Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method ChEMBL. 24461561
IC50 (binding) = 7.82 uM Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method ChEMBL. 24461561
Ki (binding) = 2.01 uM Competitive inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Dixon plot analysis ChEMBL. 24461561

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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