lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells assessed as reduction in amyloidbeta42 level measured for 18 hrs by ELISA analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma-secretase assessed as reduction in amyloidbeta42 level in plasma by ELISA analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: YAWFYGTVVURIHY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.47, ALogP 4.84, HBA 6, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): COc1cc(Nc2cccn3cc(-c4ccc(F)cc4)nc23)ccc1-n1cnc(C)c1
InChIKey: FWRMNWUEZKGFJK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 413.46, ALogP 5.39, HBA 6, HBD 1, PSA 56.38, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: RQOWDDLKGBMJFX-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SKNBE-2 cells transfected with wild type APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.45, ALogP 8.27, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C
InChIKey: WDEKUGNKKOGFOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 18 to 22 hrs by sandwich ELISA
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 406.53, ALogP 6.37, HBA 5, HBD 1, PSA 42.74, QED 0.42
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: CBZHFCPGQAUEJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 5.63, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(CC(F)(F)F)c3)cc2cn1
InChIKey: XVXDUWJDAATNHT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.37, ALogP 4.74, HBA 5, HBD 2, PSA 67.76, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C(F)F)c3)cc2cn1
InChIKey: UNVSMSCAFUYXNO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.35, ALogP 4.57, HBA 5, HBD 2, PSA 67.76, QED 0.55
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: WDWGMDGUGGLWHZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.37, ALogP 4.73, HBA 5, HBD 2, PSA 67.76, QED 0.53
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QZSFQPHEUVUELH-JHOUSYSJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Displacement of FAM-DEALAHyp-YIPD from 6xHis-tagged VHL (1 to 213)/elongins-B/elonginC (unknown origin) expressed in Escherichia coli BL21 after 1 min by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.43, ALogP 1.46, HBA 7, HBD 2, PSA 121.7, QED 0.63
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIKey: FEFYMYQFVDBQAU-MJGOQNOKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 440.53, ALogP 2.24, HBA 7, HBD 2, PSA 108.56, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)cn1
InChIKey: ZXWNDEWENQIUSD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)cn1
InChIKey: KOHXXTKMZDFLND-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.88, ALogP 4.76, HBA 6, HBD 2, PSA 76.35, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5ccn(C)n5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: PLJIZPYKRYXSQS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cnco5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: OYORONOSHXMKGA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 490.95, ALogP 6.27, HBA 9, HBD 1, PSA 100, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: BXKNUXDLZJPPBO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cccnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: CCJHTJYOPQJKJL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.99, ALogP 6.68, HBA 8, HBD 1, PSA 86.86, QED 0.3
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cnccn5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: TUKCLIMEDFTTCL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.98, ALogP 6.07, HBA 9, HBD 1, PSA 99.75, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: SRPAEINPWYARFL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.98, ALogP 6.07, HBA 9, HBD 1, PSA 99.75, QED 0.32
Compound (SMILES): CCOc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: BEUXYMIIIBPCKC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.37, ALogP 4.1, HBA 4, HBD 3, PSA 78.62, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C)c3C)cc2cn1
InChIKey: XTEITABXQWKBCO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 4.02, HBA 5, HBD 2, PSA 67.76, QED 0.59
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QZSFQPHEUVUELH-JHOUSYSJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to 6xHis-tagged VHL (1 to 213 residues)/Elongin B/Elogin C (unknown origin) expressed in Escherichia coli BL21 cells using FAM-DEALAHyp-YIPD as substrate assessed as dissociation constant by ITC analysis
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 410.43, ALogP 1.46, HBA 7, HBD 2, PSA 121.7, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XQSBANOJNRJJIQ-PCXPZXRNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured after 25 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2280.74
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1OC
InChIKey: UIEXDKQSWATHMD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.37, ALogP 3.71, HBA 5, HBD 3, PSA 87.85, QED 0.52
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: UUEVHHGQYRGYSY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.9, ALogP 5.62, HBA 7, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: MRBRINFRDVMILA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.04, ALogP 4.87, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: JQPIFTKCYKIRJS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.99, ALogP 5.46, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIKey: LJGCEOUKEIDVHD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 565.07, ALogP 5.87, HBA 9, HBD 1, PSA 103.51, QED 0.32
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIKey: HKIZNKMCQOQZTI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 578.12, ALogP 5.78, HBA 9, HBD 1, PSA 97.52, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: PMCMCUYADWVHJI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 585.09, ALogP 4.49, HBA 10, HBD 1, PSA 128.42, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: VGVIWBCNXYVLQY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.94, ALogP 5.57, HBA 8, HBD 1, PSA 102.49, QED 0.41
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1
InChIKey: SXJKXTZFHYHUNX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 305.34, ALogP 3.71, HBA 4, HBD 3, PSA 78.62, QED 0.54
Compound (SMILES): c1cnn(Cc2ccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)cc2)c1
InChIKey: XSJWROYTYXTZKU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.41, ALogP 3.94, HBA 5, HBD 3, PSA 87.21, QED 0.45
Compound (SMILES): c1cc(OCCN2CCOCC2)ccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: XSLQRBBJXSFSGV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.47, ALogP 3.41, HBA 6, HBD 3, PSA 91.09, QED 0.44
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: PSDOGBDKRWOMIK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 305.34, ALogP 3.71, HBA 4, HBD 3, PSA 78.62, QED 0.54
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)c(Cl)c1
InChIKey: YJIODQXQURPDDG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.79, ALogP 4.36, HBA 4, HBD 3, PSA 78.62, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: VZCBKNMEUYMJGG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 2, PSA 67.76, QED 0.6
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn(C)nc4C(F)(F)F)cc3cn2)c(OC)c1
InChIKey: YXZKAOHYFKVRAT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 4.74, HBA 6, HBD 2, PSA 76.99, QED 0.49
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnco3)cc2cn1
InChIKey: OYEYZLGQJNQHMY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.33, ALogP 3.97, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3c(C)noc3C)cc2cn1
InChIKey: RYIUOAMMKCYEPW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 4.59, HBA 5, HBD 2, PSA 75.97, QED 0.57
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cncn3C)cc2cn1
InChIKey: FNIYWISWAVWVEG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 2, PSA 67.76, QED 0.6
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3[nH]2)cn1
InChIKey: PWUBQFAXBPLSTN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 323.79, ALogP 4.36, HBA 4, HBD 2, PSA 58.53, QED 0.59
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: FQJLSYGJDFPYEH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 390.45, ALogP 3.42, HBA 6, HBD 2, PSA 88.07, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
InChIKey: SBVOTCXKEQAJJK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.92, ALogP 3.61, HBA 6, HBD 2, PSA 95.91, QED 0.5
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
InChIKey: QNPBNNMOSUDLRV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.96, ALogP 4.61, HBA 6, HBD 2, PSA 88.07, QED 0.45
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
InChIKey: BZVPRPREGRBRHR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478, ALogP 4.53, HBA 6, HBD 2, PSA 82.08, QED 0.44
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3[nH]2)cn1
InChIKey: ZSOGRCABYJFSOS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.97, ALogP 3.23, HBA 7, HBD 2, PSA 112.98, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1
InChIKey: IIBNWMLKRSXDKD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.45, ALogP 2.95, HBA 5, HBD 3, PSA 106.77, QED 0.49
Compound (SMILES): Clc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: IEZVBDUJVUPHKM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.76, ALogP 4.35, HBA 3, HBD 3, PSA 69.39, QED 0.53
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
InChIKey: STYHVKGHURWWNT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.87, ALogP 4.06, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(CO)c1
InChIKey: IWGYKKQUKQZOMH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: NUVCPSZAUMDZDL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: KYBALIQJYSWGLI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 494.98, ALogP 5.32, HBA 8, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of FAM-DEALAHyp-YIPD from 6xHis-tagged VHL (1 to 213)/elongins-B/elonginC (unknown origin) expressed in Escherichia coli BL21 after 1 min by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.43, ALogP 1.46, HBA 7, HBD 2, PSA 121.7, QED 0.63
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIKey: FEFYMYQFVDBQAU-MJGOQNOKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 440.53, ALogP 2.24, HBA 7, HBD 2, PSA 108.56, QED 0.61
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to 6xHis-tagged VHL (1 to 213 residues)/Elongin B/Elogin C (unknown origin) expressed in Escherichia coli BL21 cells using FAM-DEALAHyp-YIPD as substrate assessed as dissociation constant by ITC analysis
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 410.43, ALogP 1.46, HBA 7, HBD 2, PSA 121.7, QED 0.63
Compound (SMILES): COc1cc2c(=O)n(CCc3cccc(Cl)c3)ccc2cc1-n1cnc(C)c1
InChIKey: KTZKXUJQVIJUTR-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 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc2c(=O)n(CCc3cccc(Cl)c3)ccc12
InChIKey: ZOFFXRMCWNHNJZ-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)ccc3c2O)cn1
InChIKey: BAFZDGGODDOWMV-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.37, ALogP 4.27, HBA 5, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: VBGHXRDKKCVQKD-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.39, ALogP 4.1, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: DVLHRVTYZXQIFL-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 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.38, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2(c4ccc(Cl)cc4)CC2)C3=O)cn1
InChIKey: GTJLNXXRAGOAKD-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.89, ALogP 3.18, HBA 5, HBD 0, PSA 60.13, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1
InChIKey: OGHJXOTVUXFYPG-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2Cl)C3=O)cn1
InChIKey: OMLMKKKGMTYKBO-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 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.85, ALogP 2.53, HBA 6, HBD 0, PSA 69.36, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: PVQOWOXVZFGCMX-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1
InChIKey: SIXQXJYSEYZYKS-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc4ccc(F)cc24)C3=O)cn1
InChIKey: JKYPDGRYYKKADH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.46, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1
InChIKey: LMHCSROINXGOON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as reduction of amyloid beta 42 level preincubated for 30 mins measured after 1.5 hrs by Western blotting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.62, ALogP 3.9, HBA 8, HBD 0, PSA 95.66, QED 0.16
Compound (SMILES): COc1cc2c(=O)n(CCc3cccc(Cl)c3)ccc2cc1-n1cnc(C)c1
InChIKey: KTZKXUJQVIJUTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc2c(=O)n(CCc3cccc(Cl)c3)ccc12
InChIKey: ZOFFXRMCWNHNJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)ccc3c2O)cn1
InChIKey: BAFZDGGODDOWMV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.37, ALogP 4.27, HBA 5, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: VBGHXRDKKCVQKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.39, ALogP 4.1, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: DVLHRVTYZXQIFL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.38, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2(c4ccc(Cl)cc4)CC2)C3=O)cn1
InChIKey: GTJLNXXRAGOAKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.89, ALogP 3.18, HBA 5, HBD 0, PSA 60.13, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1
InChIKey: OGHJXOTVUXFYPG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2Cl)C3=O)cn1
InChIKey: OMLMKKKGMTYKBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.85, ALogP 2.53, HBA 6, HBD 0, PSA 69.36, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: PVQOWOXVZFGCMX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1
InChIKey: SIXQXJYSEYZYKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc4ccc(F)cc24)C3=O)cn1
InChIKey: JKYPDGRYYKKADH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.46, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1
InChIKey: LMHCSROINXGOON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as reduction of amyloid beta 42 level preincubated for 30 mins measured after 1.5 hrs by Western blotting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.62, ALogP 3.9, HBA 8, HBD 0, PSA 95.66, QED 0.16
Compound (SMILES): COc1cc2c(=O)n(CCc3cccc(Cl)c3)ccc2cc1-n1cnc(C)c1
InChIKey: KTZKXUJQVIJUTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc2c(=O)n(CCc3cccc(Cl)c3)ccc12
InChIKey: ZOFFXRMCWNHNJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)ccc3c2O)cn1
InChIKey: BAFZDGGODDOWMV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.37, ALogP 4.27, HBA 5, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: VBGHXRDKKCVQKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.39, ALogP 4.1, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: DVLHRVTYZXQIFL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.38, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2(c4ccc(Cl)cc4)CC2)C3=O)cn1
InChIKey: GTJLNXXRAGOAKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.89, ALogP 3.18, HBA 5, HBD 0, PSA 60.13, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1
InChIKey: OGHJXOTVUXFYPG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2Cl)C3=O)cn1
InChIKey: OMLMKKKGMTYKBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.85, ALogP 2.53, HBA 6, HBD 0, PSA 69.36, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: PVQOWOXVZFGCMX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1
InChIKey: SIXQXJYSEYZYKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc4ccc(F)cc24)C3=O)cn1
InChIKey: JKYPDGRYYKKADH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.46, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1
InChIKey: LMHCSROINXGOON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as reduction of amyloid beta 42 level preincubated for 30 mins measured after 1.5 hrs by Western blotting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.62, ALogP 3.9, HBA 8, HBD 0, PSA 95.66, QED 0.16
Compound (SMILES): COc1cc2c(=O)n(CCc3cccc(Cl)c3)ccc2cc1-n1cnc(C)c1
InChIKey: KTZKXUJQVIJUTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
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 > 15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5