lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F
InChIKey: IJHKSKJRRNOZMS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human Tissue factor/factor 7a using N-methylsulfonyl-D-phe-gly-arg-p-nitroaniline as substrate assessed as release of p-nitroaniline after 60 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.52, ALogP 4.46, HBA 3, HBD 4, PSA 91, QED 0.32
Compound (SMILES): Clc1cncc(N2CC3CC(C2)N3)c1
InChIKey: NYPLKEHGCMPSAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: GTMXEEZPDPKGRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 251.33, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.89
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): C[C@H]1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: CDJDNJYXUJBYJD-VIFPVBQESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.85, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Ic1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: QSDMHOAEIDKWQL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 7873 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.12, ALogP 2.7, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: OGNWKFYJHNZTNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.46, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: CRQZRBXFLRRAIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.37, HBA 6, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: SKMYKZYXPMRFNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.77, HBA 6, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: ZGXLPGBXVQLLJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.03, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: QVHDOESZFDSEKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.42, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: RYUUMGNHANZHLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.44, HBA 7, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): Clc1cncc(N2CC3CC(C2)N3)c1
InChIKey: NYPLKEHGCMPSAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at alpha4beta2 nAChR in Sprague-Dawley rat striatal slices assessed as increase in [3H]-Dopamine release after 5 mins by microbeta counting
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: OGNWKFYJHNZTNC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.46, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: CRQZRBXFLRRAIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.37, HBA 6, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: SKMYKZYXPMRFNN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.77, HBA 6, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: ZGXLPGBXVQLLJW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.03, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: QVHDOESZFDSEKS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.42, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: GOGWEKLFSKGXQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.05, HBA 7, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: RYUUMGNHANZHLX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.44, HBA 7, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: GOGWEKLFSKGXQA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.05, HBA 7, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): C[C@H]1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIKey: CDJDNJYXUJBYJD-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 347.85, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Ic1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: QSDMHOAEIDKWQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.12, ALogP 2.7, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: OGNWKFYJHNZTNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.46, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: CRQZRBXFLRRAIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.37, HBA 6, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: SKMYKZYXPMRFNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.77, HBA 6, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: ZGXLPGBXVQLLJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.03, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: QVHDOESZFDSEKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.42, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: RYUUMGNHANZHLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 4.44, HBA 7, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: GOGWEKLFSKGXQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.05, HBA 7, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47