lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cn(C3CC(C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JNFOGXJJZYQSCU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 448.57, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.64
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DHUDBVNXSIDYGA-YDWWKJQGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 570.78, ALogP 6.49, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(C)(C)C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: OJTNODZCIVDBSG-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 492.67, ALogP 5.32, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HUDHVXZYRHOKMU-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 512.66, ALogP 5.47, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](c4ccccc4)CN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: LPOUMFNXXSGLCK-FIBWVYCGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.65, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGCGHYSIKNAJJF-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 524.55, ALogP 4.99, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FWAFFVZBCWHQLZ-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 528.73
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FNGBGXPVVBCEGE-YJBOKZPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.45, ALogP 4.35, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GETQQHOXYHVVJK-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.42, ALogP 3.96, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2cn([C@H]3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: IFXCFKZPZFFEKN-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.45, ALogP 3.56, HBA 7, HBD 0, PSA 78.07, QED 0.6
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: WKUIEMLPYVVIBQ-RDPSFJRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.55, ALogP 4.96, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SKVQSOWCGGCBJZ-RXVVDRJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.56, ALogP 4.84, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: UQOAIOXRQHVEGJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 415.47, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3ccccc3n2)CC1
InChIKey: CZQZJMIYJDYTFZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3445 nM (pChEMBL 5.460000038146973)
Descriptors: MW 470.55, ALogP 4.39, HBA 6, HBD 2, PSA 73.39, QED 0.44
Compound (SMILES): CCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: WVCVWOPBLAPLQC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.47, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FCQKXMKELLUTAY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VQNRDEXAKNAZTQ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VHYFSZXXVNRARV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cscc23)cc1
InChIKey: HIQSWPMUNKYMHE-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cscc12
InChIKey: PKMITZKQGGMYHI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3ccsc23)cc1
InChIKey: GAZLCQLGBUPWQG-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2ccsc12
InChIKey: QUQCDJVOANWCBN-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2scnc12
InChIKey: HUUCRJKCBZDCKY-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.85, ALogP 5.03, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3n3cccc23)cc1
InChIKey: ULDSFJCLLURBJV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 326.36, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.53
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: NEJSXCPIDIEJKT-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
InChIKey: CPFUAFFNZAQNIL-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.35, ALogP 4.16, HBA 5, HBD 2, PSA 70.9, QED 0.52
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cncc12
InChIKey: DWRQBWXBAGAKJH-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 345.34, ALogP 3.55, HBA 6, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(NC3CC3)c3ccsc3c2c1
InChIKey: QSTDMPARCWMFIJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.38, ALogP 3.81, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(N3CCOCC3)c3ccsc3c2c1
InChIKey: KLSMNUWOPFTNED-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): c1ccc(CNc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HKOWJFORUXHTHX-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 357.44, ALogP 4.85, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): c1cncc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: BHNFVXISRPMSCV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): c1cc(-c2nnc[nH]2)c2nc(Nc3ccncc3)c3ccsc3c2c1
InChIKey: MOSRYOLZKZQPJM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): Clc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: QISQRPRJLVQNKR-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Clc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: ZZFSRGVIDIVGQO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: JKSFANMDRYVNBI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.86, ALogP 5.34, HBA 6, HBD 3, PSA 86.72, QED 0.36
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: BLPVXPWSPTYNPS-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.85, ALogP 5.77, HBA 5, HBD 2, PSA 66.49, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1Cl
InChIKey: JXGOFCNAXBWAJO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.89, ALogP 5.64, HBA 6, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): Fc1cc(F)cc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HXRPIJWBXRRJAP-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
InChIKey: LFARYXBOQBLUCT-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.86, ALogP 6.53, HBA 6, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): Fc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: FVGBFIJGKRDTEZ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HSBXTJAEFSRBOW-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(F)c1
InChIKey: LFCJJXBBLSJUTJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1F
InChIKey: NSYYGKLWUGNCHP-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.4, ALogP 5.26, HBA 5, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: YCYQZQOOPFPJAO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: HTDBXCBZQPTDQB-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: PUUIFRIHCXPFEM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: HBIPPWQOAJGLJC-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 430.54, ALogP 4.92, HBA 7, HBD 2, PSA 78.96, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: MPKGZYZIJRTCNU-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.41, ALogP 6, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): N#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: DCHLKSOMTRDQCG-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.43, ALogP 4.85, HBA 6, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c1
InChIKey: CYOIVDLXCFCOCJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.44, ALogP 4.96, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FPGQJZNMSHOCKW-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 386.44, ALogP 4.08, HBA 6, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): O=C(O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: KLARKHWRPZGSDO-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 354.82, ALogP 5.54, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: QBBDBUVPJDYPLQ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.83, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccsc12
InChIKey: IXPYOFCXANNZML-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.86, ALogP 5.21, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): Cc1cc2c(Nc3ccccc3F)nc3c(-c4nnc[nH]4)cccc3c2s1
InChIKey: GIFPOJWPSWZZCJ-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.43, ALogP 5.43, HBA 5, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: JIOUQTAIUXDHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: OSWRMNQCTUFSFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.58, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: PZVKIQIZRAYKDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 468.42, ALogP 3.41, HBA 9, HBD 1, PSA 105.32, QED 0.46
Compound (SMILES): COc1cc(-c2cn(CC(=O)NC3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: FRTLIBZJRQYHKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.56, ALogP 3.39, HBA 7, HBD 1, PSA 86.86, QED 0.63
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccc(F)cc3)C3C4CC5CC(C4)CC3C5)nn2)ccc1-n1cnc(C)c1
InChIKey: SXAROQNHORDUFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.67, ALogP 5.44, HBA 7, HBD 0, PSA 78.07, QED 0.29
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSBVEJLSZBESAD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.58, ALogP 4.68, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PSIJAEZLXLRBKM-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.61, ALogP 5.24, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn(CC(=O)N([C@H](C)c3ccccc3)[C@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: OPQUDVDBAJCIEQ-DNQXCXABSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 520.64, ALogP 5.8, HBA 7, HBD 0, PSA 78.07, QED 0.25
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(C3CCCCC3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: WVWNZETXSLNDSS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.63, ALogP 4.94, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: ZMFNTPVSIPZVIG-DJYVFMJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1092.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: IEULMAYACOSTJL-BJUYJEDOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1088.43
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: BFCGFUNQWHAMEE-YKORCUBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 861.1, ALogP 7.05, HBA 6, HBD 5, PSA 153.7, QED 0.03
Compound (SMILES): C#CCCCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YKCNMCSQOOEJHB-BDHQKZEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in cell-free human HeLa membrane assessed as amyloid beta-42 production using APP as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 857.1, ALogP 7.14, HBA 7, HBD 5, PSA 162.93, QED 0.03
Compound (SMILES): COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIKey: KFHOVJHOASCGRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.56, ALogP 4, HBA 9, HBD 0, PSA 104.1, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)CC(F)(F)F)nn2)ccc1-n1cnc(C)c1
InChIKey: QDPOURKDLLMWIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.48, ALogP 4.04, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)CCC4)nn2)ccc1-n1cnc(C)c1
InChIKey: NXGGBSFUWAIFBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.52, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: HGOJJZGHPIDKME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.44, ALogP 4.36, HBA 9, HBD 0, PSA 96.53, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4ccccc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NDDOHYYGWHJJMO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: UNYABZFJVRGVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(C3CCCCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DZHNUHFOOBQJNH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.43, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C3C(=O)NC4CCC3C4)nn2)ccc1-n1cnc(C)c1
InChIKey: XFUQJGQSRHSODW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.75
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NCGLVPCGSZDWHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.42, ALogP 3.08, HBA 7, HBD 1, PSA 86.86, QED 0.68
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: YZMAMIUFIAQEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.4, ALogP 2.69, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC(C)(C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: TZFGTKRUKLTQQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.48, ALogP 2.93, HBA 7, HBD 1, PSA 86.86, QED 0.74
Compound (SMILES): COc1cc(-c2cn(C3CC[C@H]4CCCC[C@@H]4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: KQVISHATXKRBGO-JUAJCIKASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.52, ALogP 3.46, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MFJXWLTXBCRHSJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.61
Compound (SMILES): COc1cc(-c2cn(C3CCCC(C(C)(C)C)NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: UXTJPZLJPAQZEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.53, ALogP 3.7, HBA 7, HBD 1, PSA 86.86, QED 0.69
Compound (SMILES): COc1cc(-c2cn(C3CC(C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JNFOGXJJZYQSCU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.57, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.64
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DHUDBVNXSIDYGA-YDWWKJQGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.78, ALogP 6.49, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(C)(C)C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: OJTNODZCIVDBSG-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.67, ALogP 5.32, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HUDHVXZYRHOKMU-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.66, ALogP 5.47, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](c4ccccc4)CN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: LPOUMFNXXSGLCK-FIBWVYCGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.65, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGCGHYSIKNAJJF-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.55, ALogP 4.99, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FWAFFVZBCWHQLZ-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.73
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FNGBGXPVVBCEGE-YJBOKZPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.45, ALogP 4.35, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GETQQHOXYHVVJK-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 502.42, ALogP 3.96, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2cn([C@H]3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: IFXCFKZPZFFEKN-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.45, ALogP 3.56, HBA 7, HBD 0, PSA 78.07, QED 0.6
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: WKUIEMLPYVVIBQ-RDPSFJRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.55, ALogP 4.96, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SKVQSOWCGGCBJZ-RXVVDRJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.56, ALogP 4.84, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): COc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1
InChIKey: UTTKPRISWKRTNJ-ZDUSSCGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase expressed in human HEK293 NdeltaE cells assessed as cleavage of Notch
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.81, ALogP 3.24, HBA 6, HBD 1, PSA 78.27, QED 0.72
Compound (SMILES): COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LAXSARIODJAIOF-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction of amyloid beta 42 level
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.4, ALogP 3.82, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1-n1cnc(C)c1
InChIKey: NKZYHNDTZFSDJC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.38, ALogP 4.14, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): COc1cc(C(=O)N[C@H]2COc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: NACOKEPGPVIORY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase expressed in human HEK293 NdeltaE cells assessed as cleavage of Notch
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.84, ALogP 3.71, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)c3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: JIOUQTAIUXDHCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(c3ccccc3)C3CCCCC3)nn2)ccc1-n1cnc(C)c1
InChIKey: OSWRMNQCTUFSFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.58, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: MYWAKYXOZTWEIR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.49, ALogP 4.24, HBA 7, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): COc1cc(-c2cn(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: PZVKIQIZRAYKDJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.42, ALogP 3.41, HBA 9, HBD 1, PSA 105.32, QED 0.46