Detailed information for compound 2002581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.158 | Formula: C13H13BrN2O3
  • H donors: 1 H acceptors: 0 LogP: 0.92 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)C1(COC(=N1)N)C1(CO2)COC1
  • InChi: 1S/C13H13BrN2O3/c14-8-1-2-10-9(3-8)13(7-19-11(15)16-13)12(6-18-10)4-17-5-12/h1-3H,4-7H2,(H2,15,16)
  • InChiKey: LUQRVIKCMJFRLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0237 0.0448 0.0448
Brugia malayi protein kinase C II. 0.0847 0.9828 1
Brugia malayi phosphorylase B kinase beta regulatory chain 0.034 0.2027 0.2062
Loa Loa (eye worm) hypothetical protein 0.0856 0.9955 1
Onchocerca volvulus 0.0273 0.0991 0.1247
Loa Loa (eye worm) hypothetical protein 0.0398 0.2914 0.286
Entamoeba histolytica protein kinase, putative 0.0247 0.0589 0.0545
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.1071 0.1071
Echinococcus multilocularis serine:threonine protein kinase 0.0228 0.0301 0.0301
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0859 1 1
Loa Loa (eye worm) CAMK/PHK protein kinase 0.0303 0.1458 0.1383
Loa Loa (eye worm) hypothetical protein 0.0507 0.4595 0.4564
Toxoplasma gondii AGC kinase 0.0278 0.1071 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0283 0.1151 0.1072
Echinococcus multilocularis serine:threonine protein kinase 38 0.0237 0.0448 0.0448
Loa Loa (eye worm) AGC/NDR protein kinase 0.0237 0.0448 0.0358
Schistosoma mansoni serine/threonine protein kinase 0.0237 0.0448 0.0448
Schistosoma mansoni serine/threonine protein kinase 0.0237 0.0448 0.0448
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0237 0.0448 0.0448
Schistosoma mansoni serine/threonine protein kinase 0.0303 0.1458 0.1458
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Brugia malayi Protein kinase domain containing protein 0.0237 0.0448 0.0455
Onchocerca volvulus Serine\/threonine kinase homolog 0.0303 0.1458 0.2016
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0237 0.0448 0.0358
Echinococcus granulosus NDR protein kinase 0.0237 0.0448 0.0448
Trichomonas vaginalis AGC family protein kinase 0.0237 0.0448 0.3618
Echinococcus multilocularis phosphorylase kinase gamma subunit 0.0303 0.1458 0.1458
Echinococcus multilocularis myosin light chain kinase, smooth muscle 0.0228 0.0301 0.0301
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0278 0.1071 0.5
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0398 0.2914 0.2914
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0278 0.1071 0.5
Echinococcus granulosus myosin light chain kinase smooth muscle 0.0228 0.0301 0.0301
Brugia malayi Protein kinase c protein 2 0.0632 0.651 0.6624
Entamoeba histolytica PH domain containing protein kinase, putative 0.0406 0.3043 1
Brugia malayi Hr1 repeat family protein 0.0237 0.0448 0.0455
Loa Loa (eye worm) hypothetical protein 0.0507 0.4595 0.4564
Onchocerca volvulus Putative phosphorylase b kinase regulatory subunit alpha 0.0507 0.4595 0.7183
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Loa Loa (eye worm) hypothetical protein 0.0471 0.4034 0.3995
Echinococcus granulosus phosphorylase kinase gamma subunit 0.0303 0.1458 0.1458
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0278 0.1071 1
Loa Loa (eye worm) hypothetical protein 0.0618 0.6305 0.6299
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.1071 0.1071
Echinococcus multilocularis serine:threonine protein kinase N2 0.0237 0.0448 0.0448
Schistosoma mansoni atypical protein kinase C 0.07 0.7557 0.7557
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0278 0.1071 0.1071
Brugia malayi Protein kinase domain containing protein 0.0303 0.1458 0.1484
Brugia malayi hypothetical protein 0.0214 0.0094 0.0096
Echinococcus multilocularis RNA directed DNA polymerase 0.0398 0.2914 0.2914
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Brugia malayi C1-like domain containing protein 0.0481 0.4193 0.4267
Echinococcus multilocularis protein kinase c iota type 0.0682 0.7279 0.7279
Loa Loa (eye worm) hypothetical protein 0.0273 0.0991 0.091
Loa Loa (eye worm) hypothetical protein 0.0596 0.5956 0.5945
Schistosoma mansoni serine/threonine protein kinase 0.0847 0.9828 0.9828
Brugia malayi p70 ribosomal S6 kinase beta 0.0237 0.0448 0.0455
Entamoeba histolytica PH domain containing protein kinase, putative 0.0287 0.1212 0.2947
Trichomonas vaginalis AGC family protein kinase 0.0237 0.0448 0.3618
Schistosoma mansoni phosphorylase B kinase beta kpbb 0.034 0.2027 0.2027
Trichomonas vaginalis AGC family protein kinase 0.0278 0.1071 1
Schistosoma mansoni serine/threonine protein kinase 0.0237 0.0448 0.0448
Echinococcus multilocularis phosphorylase b kinase regulatory 0.0507 0.4595 0.4595
Echinococcus multilocularis serine:threonine protein kinase N2 0.0624 0.6392 0.6392
Loa Loa (eye worm) AGC/PKN protein kinase 0.0237 0.0448 0.0358
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0237 0.0448 0.0448
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0237 0.0448 0.0448
Echinococcus granulosus protein kinase c epsilon type 0.0847 0.9828 0.9828
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0278 0.1071 0.1071
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0278 0.1071 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0237 0.0448 0.0448
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0278 0.1071 1
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0278 0.1071 0.5
Schistosoma mansoni phosphorylase B kinase alpha kpb1 0.0507 0.4595 0.4595
Echinococcus granulosus unc 13 munc13 0.0223 0.0235 0.0235
Entamoeba histolytica protein kinase, putative 0.0247 0.0589 0.0545
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0278 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0618 0.6305 0.6299
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0237 0.0448 0.0358
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0237 0.0448 0.0448
Loa Loa (eye worm) hypothetical protein 0.034 0.2027 0.196
Schistosoma mansoni protein kinase C mu 0.0481 0.4193 0.4193
Echinococcus multilocularis protein kinase c epsilon type 0.0847 0.9828 0.9828
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Toxoplasma gondii AGC kinase 0.0278 0.1071 1
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0278 0.1071 1
Echinococcus multilocularis serine threonine protein kinase 0.0661 0.6958 0.6958
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0434 0.3467 0.3421
Trichomonas vaginalis AGC family protein kinase 0.0237 0.0448 0.3618
Echinococcus multilocularis phosphorylase b kinase regulatory 0.034 0.2027 0.2027
Leishmania major protein kinase A catalytic subunit isoform 1 0.0278 0.1071 0.5
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0278 0.1071 0.1071
Echinococcus granulosus phosphorylase b kinase regulatory 0.034 0.2027 0.2027
Trichomonas vaginalis AGC family protein kinase 0.0247 0.0589 0.5065
Brugia malayi Protein kinase domain containing protein 0.0247 0.0589 0.0599
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0237 0.0448 0.0358
Leishmania major protein kinase A catalytic subunit isoform 2 0.0278 0.1071 0.5
Leishmania major protein kinase A catalytic subunit 0.0278 0.1071 0.5
Brugia malayi hypothetical protein 0.0507 0.4595 0.4675
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0473 0.4067 0.4029
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0278 0.1071 0.5
Loa Loa (eye worm) hypothetical protein 0.048 0.4175 0.4139
Entamoeba histolytica PH domain containing protein kinase, putative 0.0287 0.1212 0.2947
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0278 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0278 0.1071 0.0991
Echinococcus granulosus protein kinase C gamma type 0.0661 0.6958 0.6958
Loa Loa (eye worm) AGC/PKA protein kinase 0.0278 0.1071 0.0991
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0268 0.0912 0.0912
Schistosoma mansoni serine/threonine protein kinase 0.0237 0.0448 0.0448
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0227 0.0288 0.1985
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0847 0.9828 0.9872
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0278 0.1071 0.1071
Giardia lamblia Kinase, AGC PKA 0.0278 0.1071 0.5
Mycobacterium tuberculosis Conserved protein 0.0214 0.0094 0.5
Echinococcus granulosus RNA directed DNA polymerase 0.0398 0.2914 0.2914
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0223 0.0235 0.0235
Echinococcus granulosus protein kinase c iota type 0.0682 0.7279 0.7279
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0278 0.1071 0.1071
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0481 0.4193 0.4267
Brugia malayi phosphorylase B kinase alpha regulatory chain 0.0507 0.4595 0.4675
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0278 0.1071 0.5
Schistosoma mansoni serine/threonine kinase 0.0237 0.0448 0.0448
Onchocerca volvulus 0.048 0.4175 0.6491
Schistosoma mansoni serine/threonine protein kinase 0.0859 1 1
Schistosoma mansoni protein kinase C 0.0223 0.0235 0.0235
Onchocerca volvulus 0.0471 0.4034 0.6259
Mycobacterium ulcerans glycosyl hydrolase 0.0214 0.0094 0.5
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0268 0.0912 0.0912
Echinococcus granulosus serine:threonine protein kinase 0.0228 0.0301 0.0301
Echinococcus multilocularis unc 13 (munc13) 0.0223 0.0235 0.0235
Schistosoma mansoni unc-13 (munc13) 0.0223 0.0235 0.0235
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0481 0.4193 0.4157
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0278 0.1071 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.1071 0.1071
Loa Loa (eye worm) AGC/PKA protein kinase 0.0278 0.1071 0.0991
Loa Loa (eye worm) hypothetical protein 0.0293 0.1299 0.1221
Onchocerca volvulus 0.0618 0.6305 1
Echinococcus granulosus phosphorylase b kinase regulatory 0.0507 0.4595 0.4595
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0237 0.0448 0.0358
Schistosoma mansoni unc-13 (munc13) 0.0223 0.0235 0.0235
Echinococcus granulosus serine:threonine protein kinase N2 0.0237 0.0448 0.0448
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0278 0.1071 0.109
Brugia malayi protein kinase C3,putative 0.0455 0.3789 0.3855
Loa Loa (eye worm) hypothetical protein 0.0223 0.0235 0.0142
Brugia malayi Protein kinase domain containing protein 0.0237 0.0448 0.0455
Echinococcus granulosus serine:threonine protein kinase N2 0.0397 0.2902 0.2902
Loa Loa (eye worm) AGC/AKT protein kinase 0.0247 0.0589 0.0502
Loa Loa (eye worm) hypothetical protein 0.0273 0.0991 0.091
Loa Loa (eye worm) hypothetical protein 0.0816 0.9347 0.9384
Loa Loa (eye worm) hypothetical protein 0.0618 0.6305 0.6299
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0223 0.0235 0.0235
Onchocerca volvulus Phosphorylase b kinase regulatory subunit beta homolog 0.034 0.2027 0.2953
Schistosoma mansoni serine/threonine protein kinase 0.0859 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 59600 nM BindingDB_Patents: Fluorescence Resonance Energy Transfer (FRET) Assay. Potency of test compounds were determined by measurement of their inhibition of BACE1 activity toward a fluorescent substrate. Experiments were performed by reference to the procedure as described in Ermolieff, et al. (Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety). Briefly, the recombinant protease unit of BACE1 was prepared from E. coli expression as inclusion bodies, refolded, and purified as described in Lin, et al., (Proc. Nat. Acad. Sci. 97:1456-1460 (2000)). Fluorogenic substrate, MCA-SEVNLDAEFK(DNP)-NH2 (SEQ ID NO:1) was purchased. (M-2485, Bachem Americas, Torrance, Calif.). The substrate was derived from 10 amino acids of the human amyloid precursor protein (APP), with the Swedish variant amino acids at the beta-secretase cleavage site. The terminal amino acid was modified from arginine to lysine to facilitate derivatization with a functional group for detection by autofluorescence. ChEMBL. No reference
IC50 (binding) = 59600 nM BindingDB_Patents: Fluorescence Resonance Energy Transfer (FRET) Assay. Potency of test compounds were determined by measurement of their inhibition of BACE1 activity toward a fluorescent substrate. Experiments were performed by reference to the procedure as described in Ermolieff, et al. (Biochemistry 39:12450-12456 (2000), the teachings of which are incorporated hereby in their entirety). Briefly, the recombinant protease unit of BACE1 was prepared from E. coli expression as inclusion bodies, refolded, and purified as described in Lin, et al., (Proc. Nat. Acad. Sci. 97:1456-1460 (2000)). Fluorogenic substrate, MCA-SEVNLDAEFK(DNP)-NH2 (SEQ ID NO:1) was purchased. (M-2485, Bachem Americas, Torrance, Calif.). The substrate was derived from 10 amino acids of the human amyloid precursor protein (APP), with the Swedish variant amino acids at the beta-secretase cleavage site. The terminal amino acid was modified from arginine to lysine to facilitate derivatization with a functional group for detection by autofluorescence. ChEMBL. No reference
IC50 (binding) = 59600 nM Fluorescence Resonance Energy Transfer (FRET) Assay BINDINGDB. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.