Detailed information for compound 1602374

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.48 | Formula: C25H24F2N4O3
  • H donors: 1 H acceptors: 2 LogP: 3.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1(ON=C2N1CCC/C/2=C\c1ccc(c(c1)OC)n1cnc(c1)C)c1cc(F)cc(c1)F
  • InChi: 1S/C25H24F2N4O3/c1-16-13-30(15-28-16)22-6-5-17(9-23(22)33-2)8-18-4-3-7-31-24(18)29-34-25(31,14-32)19-10-20(26)12-21(27)11-19/h5-6,8-13,15,32H,3-4,7,14H2,1-2H3/b18-8+
  • InChiKey: IVHPMGRSWKGUQU-QGMBQPNBSA-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 multilocularis 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
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
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

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
Schistosoma mansoni lozenge 0.0054 0.0329 0.0389
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Giardia lamblia Aldose reductase 0.0179 0.1977 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0229 0.027
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0179 0.1977 0.3739
Mycobacterium leprae Possible oxidoreductase 0.0052 0.0301 0.1343
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0313 0.037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0261 0.0493
Echinococcus granulosus aldo keto reductase 0.0179 0.1977 0.2339
Loa Loa (eye worm) hypothetical protein 0.0053 0.0313 0.0592
Schistosoma mansoni hypothetical protein 0.0033 0.0057 0.0068
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Schistosoma mansoni inositol monophosphatase 0.0036 0.0091 0.0107
Brugia malayi hypothetical protein 0.0429 0.5289 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0272 0.321 1
Trypanosoma brucei aldo-keto reductase, putative 0.0179 0.1977 0.6049
Loa Loa (eye worm) hypothetical protein 0.0041 0.0162 0.0307
Brugia malayi Inositol-1 0.0036 0.0091 0.0171
Loa Loa (eye worm) oxidoreductase 0.0179 0.1977 0.3739
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Echinococcus multilocularis aldo keto reductase 0.0179 0.1977 0.1977
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0229 0.027
Loa Loa (eye worm) matrixin family protein 0.0075 0.0609 0.1152
Onchocerca volvulus 0.0179 0.1977 0.3739
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0313 0.0592
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.2282 0.4316
Brugia malayi Matrixin family protein 0.0034 0.0065 0.0123
Onchocerca volvulus 0.0179 0.1977 0.3739
Loa Loa (eye worm) hypothetical protein 0.0034 0.0065 0.0123
Entamoeba histolytica aldose reductase, putative 0.0179 0.1977 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0052 0.0301 0.057
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0313 0.0313
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0301 0.0822
Mycobacterium ulcerans hydrolase 0.0041 0.0162 0.038
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0245 0.2855 0.2855
Loa Loa (eye worm) hypothetical protein 0.0046 0.0229 0.0432
Onchocerca volvulus 0.0179 0.1977 0.3739
Trypanosoma brucei prostaglandin f synthase 0.0179 0.1977 0.6049
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0272 0.321 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.008 0.0675 0.3098
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Trypanosoma brucei aldo/keto reductase, putative 0.0052 0.0301 0.0675
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0052 0.0301 0.0356
Mycobacterium tuberculosis Probable oxidoreductase 0.0179 0.1977 1
Loa Loa (eye worm) oxidoreductase 0.0179 0.1977 0.3739
Echinococcus multilocularis Protein lozenge 0.0054 0.0329 0.0329
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Onchocerca volvulus 0.0048 0.0252 0.0476
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0034 0.0065 0.0077
Onchocerca volvulus Matrix metalloproteinase homolog 0.0075 0.0609 0.1152
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1141 0.3366
Entamoeba histolytica aldose reductase, putative 0.0179 0.1977 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0261 0.0493
Schistosoma mansoni inositol monophosphatase 0.0036 0.0091 0.0107
Brugia malayi mbt repeat family protein 0.0046 0.0229 0.0432
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Loa Loa (eye worm) MBCTL1 0.0053 0.0313 0.0592
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0261 0.0493
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0091 0.0459
Trypanosoma cruzi aldo/keto reductase, putative 0.0052 0.0301 0.0675
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0313 0.0313
Giardia lamblia Aldose reductase 0.0179 0.1977 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0179 0.1977 0.3739
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0123 0.1243 0.1471
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0272 0.321 0.3797
Onchocerca volvulus 0.0179 0.1977 0.3739
Echinococcus multilocularis lysosomal protective protein 0.0272 0.321 0.321
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0091 0.0091
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Onchocerca volvulus 0.023 0.2651 0.5012
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0179 0.1977 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.3526 0.4171
Trichomonas vaginalis aldo-keto reductase, putative 0.0052 0.0301 0.0822
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0229 0.027
Loa Loa (eye worm) oxidoreductase 0.0179 0.1977 0.3739
Trypanosoma cruzi aldo-keto reductase 0.0179 0.1977 0.6049
Schistosoma mansoni aldo-keto reductase 0.0179 0.1977 0.2339
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0179 0.1977 0.3739
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0052 0.0301 0.057
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.1141 0.3366
Schistosoma mansoni hypothetical protein 0.0285 0.3379 0.3997
Mycobacterium tuberculosis Conserved protein 0.0052 0.0301 0.1343
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0229 0.0432
Mycobacterium ulcerans hypothetical protein 0.0052 0.0301 0.1116
Schistosoma mansoni hypothetical protein 0.0164 0.1787 0.2114
Loa Loa (eye worm) matrixin family protein 0.0082 0.0699 0.1321
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.3526 0.6667
Schistosoma mansoni aldo-keto reductase 0.0179 0.1977 0.2339
Brugia malayi Hemopexin family protein 0.0048 0.0252 0.0476
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0229 0.0229
Leishmania major aldo-keto reductase-like protein 0.0179 0.1977 0.6049
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0313 0.037
Loa Loa (eye worm) hypothetical protein 0.0272 0.321 0.6069
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0052 0.0301 0.1523
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Echinococcus granulosus aldo keto reductase 0.0179 0.1977 0.2339
Loa Loa (eye worm) hypothetical protein 0.0034 0.0065 0.0123
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0179 0.1977 0.6049
Echinococcus granulosus aldehyde reductase 0.0127 0.1294 0.1531
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0313 0.037
Onchocerca volvulus 0.0052 0.0301 0.057
Trichomonas vaginalis aldo/keto reductase, putative 0.0179 0.1977 0.737
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Brugia malayi Matrixin family protein 0.0082 0.0699 0.1321
Plasmodium vivax aldehyde reductase, putative 0.0052 0.0301 1
Echinococcus multilocularis aldo keto reductase 0.0179 0.1977 0.1977
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0272 0.321 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0272 0.321 0.3797
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0052 0.0301 1
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.3526 0.6667
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0272 0.321 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.008 0.068 0.0804
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0041 0.0162 0.0626
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0041 0.0162 0.0307
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0229 0.0432
Onchocerca volvulus 0.0179 0.1977 0.3739
Brugia malayi mbt repeat family protein 0.0046 0.0229 0.0432
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0272 0.321 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Brugia malayi Matrixin family protein 0.0034 0.0065 0.0123
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0052 0.0301 0.1523
Brugia malayi NADH-dependent xylose reductase 0.0052 0.0301 0.057
Schistosoma mansoni hypothetical protein 0.0048 0.0252 0.0298
Brugia malayi Matrixin family protein 0.0034 0.0065 0.0123
Echinococcus multilocularis aldo keto reductase 0.0179 0.1977 0.1977
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0052 0.0301 0.0675
Echinococcus multilocularis aldehyde reductase 0.0127 0.1294 0.1294
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0229 0.027
Loa Loa (eye worm) matrix metalloproteinase 0.0034 0.0065 0.0123
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Plasmodium falciparum aldehyde reductase, putative 0.0052 0.0301 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0091 0.0107
Schistosoma mansoni potassium channel beta 0.0052 0.0301 0.0356
Trichomonas vaginalis aldo/keto reductase, putative 0.0179 0.1977 0.737
Onchocerca volvulus 0.0429 0.5289 1
Loa Loa (eye worm) inositol-1 0.0036 0.0091 0.0171
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.3526 0.3526
Echinococcus multilocularis microtubule associated protein 2 0.0669 0.8453 0.8453
Loa Loa (eye worm) hypothetical protein 0.0034 0.0065 0.0123
Echinococcus granulosus lysosomal protective protein 0.0272 0.321 0.3797
Toxoplasma gondii aldo-keto reductase 0.0052 0.0301 0.1523
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.3526 0.4171
Toxoplasma gondii aldose reductase, putative 0.0179 0.1977 1
Echinococcus multilocularis geminin 0.0164 0.1787 0.1787
Loa Loa (eye worm) hypothetical protein 0.008 0.0675 0.1277
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0179 0.1977 0.3739
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0229 0.0229
Leishmania major prostaglandin f synthase, putative 0.0179 0.1977 0.6049
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0186 0.2073 0.2452
Loa Loa (eye worm) hypothetical protein 0.0429 0.5289 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Schistosoma mansoni microtubule-associated protein tau 0.0669 0.8453 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0272 0.321 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0186 0.2073 0.2073
Trichomonas vaginalis aldo-keto reductase, putative 0.0052 0.0301 0.0822
Trichomonas vaginalis set domain proteins, putative 0.023 0.2651 1
Echinococcus multilocularis aldo keto reductase 0.0179 0.1977 0.1977
Loa Loa (eye worm) hypothetical protein 0.0179 0.1977 0.3739
Echinococcus granulosus voltage gated potassium channel subunit 0.0052 0.0301 0.0356
Trypanosoma cruzi aldo/keto reductase, putative 0.0179 0.1977 0.6049
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0179 0.1977 0.6049
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0245 0.2855 0.3377
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0052 0.0301 0.0822
Schistosoma mansoni pol-related 0.0179 0.1977 0.2339
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0057 0.0108
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0229 0.027
Onchocerca volvulus 0.0046 0.0229 0.0432
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0179 0.1977 0.1977
Echinococcus granulosus hypothetical protein 0.0179 0.1977 0.2339
Mycobacterium leprae PROBABLE HYDROLASE 0.0041 0.0162 0.0626
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1141 0.3366
Echinococcus granulosus geminin 0.0164 0.1787 0.2114
Plasmodium falciparum aldo-keto reductase, putative 0.0052 0.0301 0.5
Entamoeba histolytica aldose reductase, putative 0.0179 0.1977 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Loa Loa (eye worm) hypothetical protein 0.0033 0.0057 0.0108
Brugia malayi Pre-SET motif family protein 0.0202 0.2282 0.4316
Schistosoma mansoni hypothetical protein 0.0164 0.1787 0.2114
Onchocerca volvulus 0.0179 0.1977 0.3739
Onchocerca volvulus Matrilysin homolog 0.0075 0.0609 0.1152
Loa Loa (eye worm) hypothetical protein 0.0049 0.0261 0.0493
Entamoeba histolytica alcohol dehydrogenase, putative 0.0052 0.0301 0.1116
Loa Loa (eye worm) hypothetical protein 0.0429 0.5289 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.008 0.0675 0.3098
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0123 0.1243 0.1243
Trichomonas vaginalis aldo/keto reductase, putative 0.0179 0.1977 0.737
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0179 0.1977 0.737
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0091 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0179 0.1977 0.737
Mycobacterium leprae Conserved hypothetical protein 0.0127 0.1294 0.647
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Trichomonas vaginalis aldo-keto reductase, putative 0.0052 0.0301 0.0822
Echinococcus multilocularis voltage gated potassium channel subunit 0.0052 0.0301 0.0301
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0272 0.321 0.6069
Brugia malayi Matrixin family protein 0.0034 0.0065 0.0123
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0179 0.1977 0.2339
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0272 0.321 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0179 0.1977 0.737
Loa Loa (eye worm) oxidoreductase 0.0179 0.1977 0.3739
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0272 0.321 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0272 0.321 0.6069
Mycobacterium ulcerans oxidoreductase 0.0179 0.1977 1
Onchocerca volvulus Matrilysin homolog 0.0034 0.0065 0.0123
Loa Loa (eye worm) runx1 0.0054 0.0329 0.0622
Onchocerca volvulus 0.0034 0.0065 0.0123
Echinococcus granulosus aldo keto reductase 0.0179 0.1977 0.2339
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0179 0.1977 0.737
Entamoeba histolytica alcohol dehydrogenase, putative 0.0052 0.0301 0.1116
Echinococcus granulosus microtubule associated protein 2 0.0669 0.8453 1
Loa Loa (eye worm) oxidoreductase 0.0179 0.1977 0.3739

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay ChEMBL. 22098494
IC50 (binding) = 6750 nM Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay ChEMBL. 22098494

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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