Detailed information for compound 1759673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.334 | Formula: C18H15F6N5O3
  • H donors: 2 H acceptors: 3 LogP: 2.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=N[C@](C(CO1)(F)F)(C)c1cc(ccc1F)NC(=O)c1cnc(cn1)OCC(F)(F)F
  • InChi: 1S/C18H15F6N5O3/c1-16(17(20,21)7-32-15(25)29-16)10-4-9(2-3-11(10)19)28-14(30)12-5-27-13(6-26-12)31-8-18(22,23)24/h2-6H,7-8H2,1H3,(H2,25,29)(H,28,30)/t16-/m1/s1
  • InChiKey: OZLMKUNCILJVMA-MRXNPFEDSA-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 beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References
Homo sapiens beta-site APP-cleaving enzyme 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin V beta-site APP-cleaving enzyme 2 518 aa 439 aa 21.9 %
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0273 0.4133 0.5834
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0297 0.4645 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0297 0.4645 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0297 0.4645 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.1509 0.0823
Mycobacterium ulcerans thioesterase 0.0228 0.3138 0.443
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0273 0.4133 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.022 0.2967 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0155 0.1558 0.2199
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0086 0.004 0.0056
Onchocerca volvulus 0.0476 0.8552 0.9285
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0297 0.4645 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0177 0.2036 0.2469
Mycobacterium tuberculosis Polyketide synthase Pks12 0.029 0.4503 0.6357
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0297 0.4645 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0408 0.7084 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.029 0.4503 0.6337
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0297 0.4645 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0273 0.4133 0.581
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0297 0.4645 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0297 0.4645 0.6557
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.022 0.2967 0.4188
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0223 0.3045 0.4299
Brugia malayi AMP-binding enzyme family protein 0.0255 0.3741 0.3948
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0273 0.4133 0.5834
Toxoplasma gondii type I fatty acid synthase, putative 0.029 0.4503 0.9591
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0273 0.4133 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0181 0.2111 0.2981
Loa Loa (eye worm) isocitrate dehydrogenase 0.0297 0.4645 0.5131
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0297 0.4645 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.029 0.4503 0.6357
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0297 0.4645 0.5
Mycobacterium ulcerans thioesterase TesA 0.0228 0.3138 0.443
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0297 0.4645 0.5
Mycobacterium ulcerans polyketide synthase 0.029 0.4503 0.6357
Toxoplasma gondii isocitrate dehydrogenase 0.0297 0.4645 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0297 0.4645 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0408 0.7084 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0297 0.4645 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0493 0.8922 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0228 0.3138 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0265 0.395 0.5576
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0255 0.3741 0.3889
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0408 0.7084 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0086 0.004 0.0056
Loa Loa (eye worm) fatty acid synthase 0.027 0.4053 0.4318
Mycobacterium ulcerans Type I modular polyketide synthase 0.0273 0.4133 0.5834
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0273 0.4133 0.4361
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.029 0.4503 0.6357
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0518 0.9476 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.029 0.4503 0.6357
Mycobacterium tuberculosis Probable thioesterase TesA 0.0228 0.3138 0.443
Brugia malayi Isocitrate dehydrogenase 0.0297 0.4645 0.4902
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0255 0.3741 0.528
Mycobacterium leprae Probable polyketide synthase Pks1 0.029 0.4503 0.6337
Mycobacterium ulcerans polyketide synthase 0.0273 0.4133 0.5834
Brugia malayi isocitrate dehydrogenase 0.0297 0.4645 0.4902
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0196 0.2452 0.3461
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.029 0.4503 0.6357
Mycobacterium ulcerans polyketide synthase Pks13 0.0408 0.7084 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0265 0.395 0.5576
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.022 0.2967 0.4188
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0094 0.0217 0.0306
Toxoplasma gondii type I fatty acid synthase, putative 0.0194 0.2413 0.3557
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0273 0.4133 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.011 0.0578 0.0817
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0181 0.2111 0.2941
Mycobacterium ulcerans Type I modular polyketide synthase 0.0273 0.4133 0.5834
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0297 0.4645 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.0181 0.2111 0.2981
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.029 0.4503 0.6337
Toxoplasma gondii isocitrate dehydrogenase 0.0297 0.4645 1
Loa Loa (eye worm) hypothetical protein 0.0459 0.819 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0273 0.4133 0.581

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.025 uM Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis ChEMBL. 23590342
IC50 (binding) = 0.11 uM Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique ChEMBL. 23590342
IC50 (binding) = 0.943 uM Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis ChEMBL. 23590342
Ratio IC50 (binding) = -4 Selectivity ratio of IC50 for human BACE1 to IC50 for BACE1 in HEK293 cells ChEMBL. 23590342

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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