lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)noc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ZLCBCTHLUJOPSO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 524.6, ALogP 4.25, HBA 9, HBD 3, PSA 145.78, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)n[nH]c3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: IXCHLKLCSVDBHV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 523.62, ALogP 3.99, HBA 8, HBD 4, PSA 148.43, QED 0.24
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-SANMLTNESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(O)c2)ccc1OC(C)C
InChIKey: NSKJHJNUMAJGCP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C
InChIKey: XMYBUOHBAIWKLS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 577.66, ALogP 3.76, HBA 9, HBD 4, PSA 175.73, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(CO)c2)ccc1OC(C)C
InChIKey: HYICEUCVGOEDNX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.66, ALogP 4.15, HBA 9, HBD 4, PSA 152.87, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(N)c2)ccc1OC(C)C
InChIKey: XGRVTTDWPRPYFC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(O)cc2)ccc1OC(C)C
InChIKey: YAUIYXQWYKBVHU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(N)cc2)ccc1OC(C)C
InChIKey: SHLMUWKQBCZQDG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIKey: JMQSBZFTYXIKKK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 548.67, ALogP 4.97, HBA 8, HBD 3, PSA 132.64, QED 0.25
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-HHHXNRCGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1OC(C)C
InChIKey: CELJOOCMAQSNFW-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-HHHXNRCGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C
InChIKey: PYDCKOIQIUSOKE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)ccc1OC(C)C
InChIKey: ZDPIURLELGMDQA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)ccc1OC(C)C
InChIKey: OZCRTXUHVCJERL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C
InChIKey: QRBRQCGLKZWLJF-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: YRIAAWIYWKODTC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 611.74, ALogP 4.87, HBA 9, HBD 2, PSA 140.76, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)NC)c2)ccc1OC(C)C
InChIKey: COTKEKIZTQTBEH-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 612.73, ALogP 3.99, HBA 9, HBD 3, PSA 152.79, QED 0.22
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1OC(C)C
InChIKey: XUQKAUFTHKINJE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 626.76, ALogP 4.33, HBA 9, HBD 2, PSA 144, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: KIAJKLFNONPITC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.45, ALogP 4.69, HBA 6, HBD 1, PSA 73.31, QED 0.5
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: KIAJKLFNONPITC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.45, ALogP 4.69, HBA 6, HBD 1, PSA 73.31, QED 0.5
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: KIAJKLFNONPITC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.45, ALogP 4.69, HBA 6, HBD 1, PSA 73.31, QED 0.5
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): COc1cc(-c2noc3c2CCCC3(O)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: KIAJKLFNONPITC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells expressing APP after 5 hrs by sandwich immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.45, ALogP 4.69, HBA 6, HBD 1, PSA 73.31, QED 0.5
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: HJGGRUCQMXKPAK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.49, ALogP 5.29, HBA 6, HBD 1, PSA 65.11, QED 0.43
Compound (SMILES): COc1cc(-c2noc3c2CCCC3Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DLZOUNDRBRKJON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.47, ALogP 5.47, HBA 6, HBD 1, PSA 65.11, QED 0.47
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: FOBBYTXDJVRRLB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 273.29, ALogP 1.07, HBA 4, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: NYWLWZLZICFTPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 250.3, ALogP 1.47, HBA 3, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)C2CCCCC2)cc1
InChIKey: LOKRUQMIQDLHAR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 276.34, ALogP 2, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Cn1cccc1C(=O)NCc1ccc(C(=O)NO)s1
InChIKey: HARZCYIDFDWVOI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 279.32, ALogP 1.14, HBA 5, HBD 3, PSA 83.36, QED 0.58
Compound (SMILES): Cn1cccc1C(=O)NCc1ncc(C(=O)NO)s1
InChIKey: KYAAPEKSLXSDRR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 280.31, ALogP 0.53, HBA 6, HBD 3, PSA 96.25, QED 0.56
Compound (SMILES): CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PYTOHIUBXSJKQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 264.32, ALogP 4.58, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: PCKPYMMHFFXBPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 265.31, ALogP 3.53, HBA 3, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): Cn1cccc1C(=O)NCc1cnc(C(=O)NO)s1
InChIKey: SUNMDFISXRTUPL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.31, ALogP 0.53, HBA 6, HBD 3, PSA 96.25, QED 0.56
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: NNQAQGDSGCGFER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 299.33, ALogP 1.34, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1
InChIKey: MDVLHAUUYXEDGR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 276.34, ALogP 1.74, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2
InChIKey: LXCIPBCRZQIKLP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 302.37, ALogP 2.27, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIKey: DDMLOTHIGPOJCG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.38, ALogP 2.57, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCCC1)C2
InChIKey: FCXSSUYDHIGTNN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.4, ALogP 2.66, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: IHONXOHKSLIKOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 285.3, ALogP 1.3, HBA 4, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1
InChIKey: HMJYQUAVTIECII-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 262.31, ALogP 1.69, HBA 3, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCc2ccc(C(=O)NO)cc2CC1
InChIKey: GECJKABPAPCNMH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.36, ALogP 1.39, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2ccc(C(=O)NO)cc2CC1
InChIKey: JEVAPHKPLHFDAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.36, ALogP 1.78, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)C1CCCCCC1)CC2
InChIKey: VJFVIYCADWMIRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.43, ALogP 2.7, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIKey: GQTYYOVBTNWQKV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 386.45, ALogP 3.71, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): Cn1cccc1C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: LJJCJABXEFNCNY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 313.36, ALogP 1.73, HBA 4, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCCc2cc(C(=O)NO)ccc2C1
InChIKey: PZXXBUHLQGFGAZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 290.36, ALogP 2.13, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCCN(C(=O)C1CCCCCC1)C2
InChIKey: NZABIXCLMDZTQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 330.43, ALogP 3.05, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCCN(C(=O)c1ccc(-c3ccccc3)cc1)C2
InChIKey: RCFCAPBMLYJPNJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 386.45, ALogP 4.06, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): Cn1cccc1C(=O)N1CCc2cc(C(=O)NO)sc2C1
InChIKey: RDSDFOQTIQSZSO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 305.36, ALogP 1.4, HBA 5, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)sc2C1
InChIKey: FCDIHRKCLZVPIJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.37, ALogP 1.8, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1cc2c(s1)CN(C(=O)C1CCCCC1)CC2
InChIKey: OSSSURYMDNZIQS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.4, ALogP 2.33, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)N1CCc2sc(C(=O)NO)cc2C1
InChIKey: KYSVZACPHOYSLE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant HDAC6 (unknown origin) assessed as deacetylation of Ac-Arg-Gly-Lys (Ac) after 1 hr by fluorescence plate reader analysis in presence of trypsin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.36, ALogP 1.4, HBA 5, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)N1CCc2sc(C(=O)NO)cc2C1
InChIKey: YTBGWLMWKANIBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 282.37, ALogP 1.8, HBA 4, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): O=C(NO)c1cc2c(s1)CCN(C(=O)C1CCCCC1)C2
InChIKey: DVCYFDNJHMXXGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using acetyl tubulin as substrate assessed as Ac-Lys accumulation in nuclear histones after 6 hrs by immunofluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 308.4, ALogP 2.33, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: RFFMBRZGYDMXCL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 720.69, ALogP 7.4, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: CHWIQVKCYCOZFZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 737.14, ALogP 7.91, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: FEUHWZOEOBJQHP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 737.14, ALogP 7.91, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: SBHOAUNHLJZUIG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 737.14, ALogP 7.91, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2OC(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: CUUFNRPHBWJLJO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 786.69, ALogP 8.16, HBA 6, HBD 2, PSA 124.45, QED 0.08
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cccc(OC(F)(F)F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: KACCXSXKHFRYCU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 786.69, ALogP 8.16, HBA 6, HBD 2, PSA 124.45, QED 0.08
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: GDMCSUFTUJYEFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 786.69, ALogP 8.16, HBA 6, HBD 2, PSA 124.45, QED 0.08
Compound (SMILES): N#Cc1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: JUYVCAXOKGNJGK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 727.71, ALogP 7.13, HBA 6, HBD 2, PSA 139.01, QED 0.1
Compound (SMILES): N#Cc1cccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: AYLIHZKMNITPJN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 727.71, ALogP 7.13, HBA 6, HBD 2, PSA 139.01, QED 0.1
Compound (SMILES): N#Cc1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: JQMQWWLBCGPZQS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 727.71, ALogP 7.13, HBA 6, HBD 2, PSA 139.01, QED 0.1
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cc(F)c(F)c(F)c2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: QPAIFRHEADQQBN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 774.66, ALogP 7.81, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2c(F)cc(F)c(F)c2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: XPZUFPMOYSUSOL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 774.66, ALogP 7.81, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2c(F)c(F)cc(F)c2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: DAHGYKQHKQKZGE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 774.66, ALogP 7.81, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: QSNAWJVQVYHZBG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 792.65, ALogP 7.95, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccc3ccccc3c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: PCOJGMAZFRGKQT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 752.76, ALogP 8.41, HBA 5, HBD 2, PSA 115.22, QED 0.08
Compound (SMILES): COC(=O)c1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WEGVIYMOYLQIFP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 760.73, ALogP 7.04, HBA 7, HBD 2, PSA 141.52, QED 0.07
Compound (SMILES): COC(=O)c1cccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: XZJYWUIQXNPKJN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 760.73, ALogP 7.04, HBA 7, HBD 2, PSA 141.52, QED 0.07
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cc(F)c(F)c(F)c2F)cc1
InChIKey: WBWDRBCALQWQEY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 698.74, ALogP 7.43, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)cc(F)c(F)c2F)cc1
InChIKey: MSXJZVJUQYHNHT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 698.74, ALogP 7.43, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)cc(F)c2F)cc1
InChIKey: LRTQYZVGJCJSFY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 698.74, ALogP 7.43, HBA 5, HBD 2, PSA 115.22, QED 0.12