Detailed information for compound 1581226

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.854 | Formula: C16H20ClF3N2O4S
  • H donors: 1 H acceptors: 3 LogP: 2.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1C[C@H](O1)CN(S(=O)(=O)c1ccc(cc1)Cl)[C@@H](C(=O)N)CCC(F)(F)F
  • InChi: 1S/C16H20ClF3N2O4S/c1-10-8-12(26-10)9-22(14(15(21)23)6-7-16(18,19)20)27(24,25)13-4-2-11(17)3-5-13/h2-5,10,12,14H,6-9H2,1H3,(H2,21,23)/t10-,12-,14+/m0/s1
  • InChiKey: YAYPZOSESAPDFR-VHRBIJSZSA-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
Homo sapiens APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831

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 granulosus choline O acetyltransferase 0.0371 0.1145 0.2133
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0165 0.2001
Loa Loa (eye worm) hypothetical protein 0.0093 0.0248 0.0241
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0077 0.0194 0.5
Schistosoma mansoni hypothetical protein 0.0064 0.0153 0.0803
Echinococcus multilocularis muscleblind protein 0.0157 0.0453 0.0839
Trypanosoma cruzi hypothetical protein, conserved 0.0371 0.1145 0.2139
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0079 0.0813
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0165 0.2001
Echinococcus granulosus geminin 0.0333 0.1024 0.1907
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.0338 0.4366
Loa Loa (eye worm) hypothetical protein 0.0026 0.0033 0.0025
Loa Loa (eye worm) latrophilin receptor protein 2 0.003 0.0043 0.0035
Brugia malayi hypothetical protein 0.0087 0.0228 0.0226
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0077 0.0194 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0054 0.0121 0.0218
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0265 0.1404
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0077 0.0194 0.0363
Leishmania major carnitine palmitoyltransferase-like protein 0.0626 0.1968 0.3677
Echinococcus multilocularis GPCR, family 2 0.003 0.0043 0.0072
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0626 0.1968 0.3672
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0077 0.0194 1
Brugia malayi Latrophilin receptor protein 2 0.003 0.0043 0.004
Leishmania major carnitine/choline acetyltransferase, putative 0.0371 0.1145 0.2139
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0099 0.0266 0.0264
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.007 0.0686
Trichomonas vaginalis Nicastrin precursor, putative 0.0121 0.0338 0.4366
Brugia malayi hypothetical protein 0.0087 0.0228 0.0226
Onchocerca volvulus 0.0099 0.0266 0.2023
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0626 0.1968 0.1962
Loa Loa (eye worm) hypothetical protein 0.0121 0.0338 0.0331
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0033 0.0061
Brugia malayi MH2 domain containing protein 0.0125 0.0351 0.0349
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.003 0.0043 0.0072
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.0749 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.002 0.0013 0.0047
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0371 0.1145 0.1138
Brugia malayi Presenilin spe-4 0.0087 0.0228 0.0226
Schistosoma mansoni dihydrofolate reductase 0.0077 0.0194 0.1026
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0265 0.0487
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0371 0.1145 0.2139
Schistosoma mansoni survival motor neuron protein 0.0099 0.0266 0.1412
Echinococcus multilocularis gamma secretase subunit aph 1 0.0592 0.1858 0.3467
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.0692 0.1293
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0248 0.0749 0.4016
Echinococcus multilocularis chromobox protein 1 0.0068 0.0165 0.0301
Echinococcus granulosus GPCR family 2 0.003 0.0043 0.0072
Schistosoma mansoni hypothetical protein 0.003 0.0043 0.0207
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0022 0.002 0.0083
Echinococcus granulosus fetal alzheimer antigen falz 0.002 0.0013 0.0016
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.003 0.0043 0.0072
Echinococcus multilocularis chromobox protein 1 0.0068 0.0165 0.0301
Brugia malayi Presenilin spe-4 0.0087 0.0228 0.0226
Schistosoma mansoni hypothetical protein 0.003 0.0043 0.0207
Brugia malayi dihydrofolate reductase family protein 0.0077 0.0194 0.0192
Toxoplasma gondii hypothetical protein 0.007 0.0174 0.7392
Echinococcus multilocularis presenilin enhancer 2 0.0233 0.0699 0.13
Schistosoma mansoni chromobox protein 0.0068 0.0165 0.087
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.003 0.0043 0.004
Brugia malayi Calcitonin receptor-like protein seb-1 0.0093 0.0248 0.0246
Loa Loa (eye worm) hypothetical protein 0.0157 0.0453 0.0446
Echinococcus multilocularis Nicastrin 0.0121 0.0338 0.0624
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0371 0.1145 0.5777
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0032 0.0052 0.0089
Trypanosoma cruzi Nicastrin, putative 0.0044 0.0091 0.017
Leishmania major hypothetical protein, conserved 0.007 0.0174 0.0324
Schistosoma mansoni gamma-secretase subunit aph-1 0.0592 0.1858 1
Brugia malayi hypothetical protein 0.0087 0.0228 0.0226
Trypanosoma brucei hypothetical protein, conserved 0.0371 0.1145 0.5777
Loa Loa (eye worm) hypothetical protein 0.0037 0.0066 0.0059
Brugia malayi Choline O-acetyltransferase 0.0371 0.1145 0.1143
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.002 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0093 0.0248 0.0246
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0034 0.0196
Echinococcus granulosus chromobox protein 1 0.0068 0.0165 0.0301
Schistosoma mansoni hypothetical protein 0.0333 0.1024 0.5502
Trypanosoma cruzi Aph-1 protein, putative 0.0231 0.0692 0.1293
Loa Loa (eye worm) hypothetical protein 0.0035 0.0059 0.0052
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0093 0.0248 0.0241
Schistosoma mansoni chromobox protein 0.0068 0.0165 0.087
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.0351 0.0344
Loa Loa (eye worm) hypothetical protein 0.0064 0.0153 0.0146
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0371 0.1145 0.5777
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.002 0.0017
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0033 0.0061
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0371 0.1145 0.5777
Schistosoma mansoni hypothetical protein 0.0333 0.1024 0.5502
Brugia malayi gamma-secretase subunit pen-2 0.0233 0.0699 0.0697
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0626 0.1968 0.3677
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0265 0.0487
Schistosoma mansoni hypothetical protein 0.0019 0.0007 0.0017
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0265 0.0487
Brugia malayi PHD-finger family protein 0.0022 0.002 0.0017
Echinococcus granulosus gamma secretase subunit aph 1 0.0592 0.1858 0.3467
Echinococcus granulosus chromobox protein 1 0.0068 0.0165 0.0301
Schistosoma mansoni hypothetical protein 0.003 0.0043 0.0207
Echinococcus multilocularis geminin 0.0333 0.1024 0.1907
Brugia malayi latrophilin 2 splice variant baaae 0.0064 0.0153 0.0151
Schistosoma mansoni hypothetical protein 0.0121 0.0338 0.18
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0079 0.0813
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0265 0.1404
Echinococcus multilocularis muscleblind protein 1 0.0157 0.0453 0.0839
Onchocerca volvulus 0.0371 0.1145 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0034 0.0196
Trypanosoma brucei Aph-1 protein, putative 0.0231 0.0692 0.3451
Brugia malayi Bromodomain containing protein 0.0068 0.0166 0.0163
Loa Loa (eye worm) hypothetical protein 0.3112 1 1
Echinococcus granulosus nicalin 0.0044 0.0091 0.0162
Echinococcus granulosus presenilin 0.0248 0.0749 0.1392
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0371 0.1145 0.2139
Brugia malayi Heterochromatin protein 1 0.0068 0.0165 0.0163
Brugia malayi hypothetical protein 0.0484 0.151 0.1508
Loa Loa (eye worm) hypothetical protein 0.0484 0.151 0.1504
Echinococcus multilocularis presenilin 0.0248 0.0749 0.1392
Onchocerca volvulus 0.0371 0.1145 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0248 0.0749 0.1399
Loa Loa (eye worm) hypothetical protein 0.0064 0.0153 0.0146
Echinococcus granulosus survival motor neuron protein 1 0.0484 0.151 0.2816
Loa Loa (eye worm) hypothetical protein 0.0038 0.007 0.0062
Onchocerca volvulus 0.0371 0.1145 1
Trypanosoma cruzi hypothetical protein, conserved 0.0371 0.1145 0.2139
Echinococcus granulosus presenilin enhancer 2 0.0233 0.0699 0.13
Trypanosoma cruzi hypothetical protein, conserved 0.0371 0.1145 0.2139
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0248 0.0749 0.3742
Echinococcus multilocularis dihydrofolate reductase 0.0077 0.0194 0.0356
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.0749 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0009 0.0002
Brugia malayi Presenilin family protein 0.0248 0.0749 0.0746
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.0749 0.1399
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.1673 0.5352 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0077 0.0194 0.0363
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0077 0.0194 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.003 0.0043 0.0072
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.0165 0.0158
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0054 0.0121 0.0218
Loa Loa (eye worm) dihydrofolate reductase 0.0077 0.0194 0.0187
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0265 0.1404
Trypanosoma cruzi hypothetical protein, conserved 0.0371 0.1145 0.2139
Entamoeba histolytica hypothetical protein 0.0044 0.0091 0.0977
Chlamydia trachomatis dihydrofolate reductase 0.0077 0.0194 0.5
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0233 0.0699 0.0693
Echinococcus granulosus muscleblind protein 0.0157 0.0453 0.0839
Brugia malayi Dihydrofolate reductase 0.0077 0.0194 0.0192
Echinococcus multilocularis serine protein kinase ATM 0.0022 0.002 0.0029
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0371 0.1145 0.2139
Loa Loa (eye worm) hypothetical protein 0.003 0.0043 0.0036
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0033 0.0625
Loa Loa (eye worm) hypothetical protein 0.0157 0.0453 0.0446
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0265 0.0487
Loa Loa (eye worm) presenilin spe-4 0.0087 0.0228 0.0221
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.0351 0.0344
Brugia malayi Presenilin-like protein At2g29900 0.0087 0.0228 0.0226
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0032 0.0052 0.0089
Schistosoma mansoni choline o-acyltransferase 0.0371 0.1145 0.6153
Echinococcus granulosus Nicastrin 0.0121 0.0338 0.0624
Loa Loa (eye worm) hypothetical protein 0.0371 0.1145 0.1138
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.007 0.0686
Entamoeba histolytica presenilin 1 peptidase, putative 0.0248 0.0749 1
Trypanosoma brucei Nicastrin, putative 0.0044 0.0091 0.0366
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0371 0.1145 0.1143
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0371 0.1145 0.2139
Echinococcus multilocularis Nicastrin 0.0121 0.0338 0.0624
Schistosoma mansoni choline o-acyltransferase 0.0371 0.1145 0.6153
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1673 0.5352 1
Brugia malayi hypothetical protein 0.0121 0.0338 0.0336
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.1673 0.5352 1
Echinococcus multilocularis choline O acetyltransferase 0.0371 0.1145 0.2133
Loa Loa (eye worm) choline O-acetyltransferase 0.0371 0.1145 0.1138
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0248 0.0749 0.1399
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0265 0.0262
Loa Loa (eye worm) hypothetical protein 0.003 0.0043 0.0035
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0626 0.1968 0.1966
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0265 0.0257
Echinococcus granulosus dihydrofolate reductase 0.0077 0.0194 0.0356
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0077 0.0194 0.0898
Loa Loa (eye worm) hypothetical protein 0.0038 0.0071 0.0064
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0592 0.1858 0.1852
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0248 0.0749 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0019 0.0009 0.0018
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.1673 0.5352 1
Brugia malayi chromobox protein homolog 3 0.0038 0.007 0.0067
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1673 0.5352 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0626 0.1968 0.3672
Schistosoma mansoni bromodomain containing protein 0.0057 0.0131 0.0686
Brugia malayi Presenilin spe-4 0.0087 0.0228 0.0226
Echinococcus multilocularis fetal alzheimer antigen, falz 0.002 0.0013 0.0016
Leishmania major hypothetical protein, conserved 0.0026 0.0033 0.0061
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.003 0.0043 0.0072
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0077 0.0194 0.8391
Toxoplasma gondii hypothetical protein 0.0087 0.0228 1
Brugia malayi Bromodomain containing protein 0.0035 0.0059 0.0056
Trypanosoma cruzi hypothetical protein, conserved 0.0371 0.1145 0.2139
Schistosoma mansoni hypothetical protein 0.003 0.0043 0.0207
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0079 0.0324
Echinococcus multilocularis nicalin 0.0044 0.0091 0.0162
Onchocerca volvulus 0.0371 0.1145 1
Brugia malayi hypothetical protein 0.0026 0.0033 0.003
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0033 0.0067
Schistosoma mansoni hypothetical protein 0.0099 0.0266 0.1412
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0626 0.1968 1
Brugia malayi Choline O-acetyltransferase 0.0371 0.1145 0.1143
Echinococcus granulosus serine protein kinase ATM 0.0022 0.002 0.0029
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.007 0.0174 0.0791
Brugia malayi gamma-secretase subunit aph-1 0.0592 0.1858 0.1856
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.007 0.024
Echinococcus multilocularis survival motor neuron protein 1 0.0484 0.151 0.2816
Brugia malayi hypothetical protein 0.0121 0.0338 0.0336
Trypanosoma cruzi Nicastrin, putative 0.0044 0.0091 0.017
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0077 0.0194 1
Brugia malayi Muscleblind-like protein 0.0157 0.0453 0.0451
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0371 0.1145 0.2139

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10.8 nM Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique ChEMBL. 21995460

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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