Detailed information for compound 1828746

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.883 | Formula: C19H18ClN3O2S
  • H donors: 1 H acceptors: 1 LogP: 2.52 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cncc(c1)c1ccc2c(c1)[C@@]1(CSC(=N1)N)[C@H]1[C@H](O2)CCOC1
  • InChi: 1S/C19H18ClN3O2S/c20-13-5-12(7-22-8-13)11-1-2-16-14(6-11)19(10-26-18(21)23-19)15-9-24-4-3-17(15)25-16/h1-2,5-8,15,17H,3-4,9-10H2,(H2,21,23)/t15-,17-,19+/m1/s1
  • InChiKey: SPXWEKUGALJTSG-SUMDDJOVSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0252 0.3998 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0096 0.0513 0.0817
Mycobacterium leprae Probable polyketide synthase Pks1 0.0252 0.3998 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0191 0.2634 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0237 0.3669 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0252 0.3998 0.6357
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0082 0.0192 0.0306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0157 0.1874 0.2981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0237 0.3669 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0237 0.3669 0.5834
Brugia malayi AMP-binding enzyme family protein 0.0222 0.3321 0.3948
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0191 0.2634 0.4188
Mycobacterium ulcerans polyketide synthase Pks9 0.0157 0.1874 0.2981
Mycobacterium ulcerans polyketide synthase 0.0237 0.3669 0.5834
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0355 0.6289 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0075 0.0035 0.0056
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0237 0.3669 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0237 0.3669 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0252 0.3998 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.023 0.3506 0.5576
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0237 0.3669 0.4361
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0135 0.1383 0.2199
Loa Loa (eye worm) fatty acid synthase 0.0234 0.3598 0.4318
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0237 0.3669 0.5834
Onchocerca volvulus Fatty acid synthase homolog 0.0428 0.7921 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0194 0.2703 0.4299
Mycobacterium ulcerans polyketide synthase Pks13 0.0355 0.6289 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1339 0.0823
Mycobacterium ulcerans Type I modular polyketide synthase 0.0237 0.3669 0.5834
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0222 0.3321 0.3889
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0198 0.2786 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks2 0.023 0.3506 0.5576
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0075 0.0035 0.0056
Mycobacterium ulcerans Type I modular polyketide synthase 0.0237 0.3669 0.5834
Onchocerca volvulus 0.0413 0.7592 0.9285
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0252 0.3998 0.6357
Loa Loa (eye worm) hypothetical protein 0.0399 0.727 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0355 0.6289 1
Mycobacterium leprae Polyketide synthase Pks13 0.0355 0.6289 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.045 0.8412 1
Mycobacterium ulcerans polyketide synthase 0.0252 0.3998 0.6357
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.017 0.2177 0.3461
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0154 0.1808 0.2574
Mycobacterium ulcerans thioesterase 0.0198 0.2786 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.0237 0.3669 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0252 0.3998 0.6357
Toxoplasma gondii type I fatty acid synthase, putative 0.0169 0.2142 0.3708
Toxoplasma gondii type I fatty acid synthase, putative 0.0252 0.3998 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0252 0.3998 0.6337
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0222 0.3321 0.528
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0191 0.2634 0.4188
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0252 0.3998 0.6357
Mycobacterium ulcerans thioesterase TesA 0.0198 0.2786 0.443
Mycobacterium tuberculosis Probable thioesterase TesA 0.0198 0.2786 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0157 0.1874 0.2941

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 79 nM Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay ChEMBL. 24397738
IC50 (binding) = 220 nM Inhibition of human recombinant BACE-1 expressed in CHO cells using biotinylated P10 to P17' peptide as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by HTRF assay ChEMBL. 24397738
IC50 (binding) = 57000 nM Inhibition of human liver cathepsin D measured for 1 hr by FRET assay ChEMBL. 24397738

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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