lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2ccc(-c3ccncc3)cc2s1
InChIKey: JDPMTRLFCSHYGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccc(O)c3)cc2s1
InChIKey: RHVQMWASYJPMIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1
InChIKey: WNIRIUAQGASKHI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 355.84, ALogP 2.84, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCNC2(CCC2)C1
InChIKey: JSEOESVFYKWYEF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.8, ALogP 2.21, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: QGPLTXKBSUGMAY-TXEJJXNPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 355.84, ALogP 2.8, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DXXUCYIEDLGBND-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S
InChIKey: TXGWLQVCPVHGKO-GDNBJRDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: QSPPOHUPKZMCQN-GFCCVEGCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human MR ligand binding domain transfected in CHO cells co-transfected with MMTV-luciferase gene assessed as inhibition of cortisol-induced luciferase activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.46, ALogP 3.42, HBA 7, HBD 1, PSA 109.9, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)cc1
InChIKey: BGSUATYDORXBCT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: OMHXOAPLNZOELY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 223.24, ALogP 2.21, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3)ccc1-n1cnc(C)c1
InChIKey: HBALLDTXWZASRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.36, ALogP 2.26, HBA 7, HBD 1, PSA 69.79, QED 0.8
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SHMRTJSDPKVTCQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.5, ALogP 4.56, HBA 7, HBD 0, PSA 61, QED 0.46
Compound (SMILES): CCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: JMVURCVWINMKHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.53, ALogP 4.95, HBA 7, HBD 0, PSA 61, QED 0.42
Compound (SMILES): CCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: VWZCQVJRXQXWOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.56, ALogP 5.34, HBA 7, HBD 0, PSA 61, QED 0.37
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(c2ccc(F)cc2)C2CC2)ccc1-n1cnc(C)c1
InChIKey: HHFHIXGKIMTFOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 16374 nM (pChEMBL 4.789999961853027)
Descriptors: MW 458.54, ALogP 4.95, HBA 7, HBD 0, PSA 61, QED 0.41
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(c2ccccc2)C2CC2)ccc1-n1cnc(C)c1
InChIKey: UDACOHRHLSYOJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.55, ALogP 4.81, HBA 7, HBD 0, PSA 61, QED 0.43
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LXKILWRYAZZTJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.48, ALogP 4, HBA 7, HBD 0, PSA 61, QED 0.49
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2c(F)cc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: OCAMZWJBGSALAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.48, ALogP 4.84, HBA 7, HBD 0, PSA 61, QED 0.42
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: VZKJTPSJNUXRPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.48, ALogP 4.84, HBA 7, HBD 0, PSA 61, QED 0.39
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: FYZJHRCTIXBLSV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.47, ALogP 4.14, HBA 7, HBD 0, PSA 61, QED 0.47
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CYCWEQCEIIQZGI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.38, ALogP 5.16, HBA 7, HBD 0, PSA 61, QED 0.4
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(C#N)cc2)ccc1-n1cnc(C)c1
InChIKey: PHOWVDRDCYKDMY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.5, ALogP 3.73, HBA 8, HBD 0, PSA 84.79, QED 0.48
Compound (SMILES): COc1ccc(CN2CCCn3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc32)cc1
InChIKey: LMFRRXSPCPRHFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.51, ALogP 3.87, HBA 8, HBD 0, PSA 70.23, QED 0.46
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3CCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KKTAJILEAWFNEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.5, ALogP 4.04, HBA 7, HBD 0, PSA 61, QED 0.46
Compound (SMILES): CCCCCN1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: ADXDHTWGGBEMJF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.5, ALogP 3.85, HBA 7, HBD 0, PSA 61, QED 0.58
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFQYZHJMQICZRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 19316 nM (pChEMBL 4.710000038146973)
Descriptors: MW 432.46, ALogP 3.64, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RNMKYAMNISOSLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.49, ALogP 3.57, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WWWLJBQIXHMFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 460.51, ALogP 4.13, HBA 7, HBD 0, PSA 78.07, QED 0.45
Compound (SMILES): CCCCC(=O)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: CWNUZZBXMMTDFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.48, ALogP 3.37, HBA 7, HBD 0, PSA 78.07, QED 0.64
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)N2CCOCC2)ccc1-n1cnc(C)c1
InChIKey: SSOGBCVFEYZWTE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.48, ALogP 2.11, HBA 8, HBD 0, PSA 90.54, QED 0.64
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3S(=O)(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: MYZCNYMIHRONHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 468.51, ALogP 3.19, HBA 8, HBD 0, PSA 95.14, QED 0.45
Compound (SMILES): COc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YYENUAICFAPOED-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.5, ALogP 5.5, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): COc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: USMKZQPFIJAGMP-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.51, ALogP 5.36, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): COc1cc(-c2onc3c2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: DMWMYUNGVIOIAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.47, ALogP 4.94, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): COc1cc(-c2onc3c2CCCN3Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: MBDLUTZDIUTHTF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.46, ALogP 5.08, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YAEXPFSGRWAFJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.5, ALogP 5.5, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YAEXPFSGRWAFJA-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.5, ALogP 5.5, HBA 6, HBD 0, PSA 56.32, QED 0.42
Compound (SMILES): CC[C@@H](c1ccc(F)cc1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
InChIKey: QWPULDXXTPBEIB-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 446.53, ALogP 5.89, HBA 6, HBD 0, PSA 56.32, QED 0.37
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: GLKAXSLKWWKSEJ-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 450.49, ALogP 5.64, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: AWGWDQYTPLJONY-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 468.48, ALogP 5.78, HBA 6, HBD 0, PSA 56.32, QED 0.35
Compound (SMILES): COc1cc(-c2n[nH]c3c2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: WQCGJXHVPJUJEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 431.52, ALogP 5.23, HBA 5, HBD 1, PSA 58.97, QED 0.47
Compound (SMILES): CCC(c1cc(F)c(F)c(F)c1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)n[nH]c21
InChIKey: RYBOOAKEZKQWGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.52, ALogP 5.9, HBA 5, HBD 1, PSA 58.97, QED 0.35
Compound (SMILES): CC[C@@H](c1cc(F)c(F)c(F)c1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)n[nH]c21
InChIKey: RYBOOAKEZKQWGG-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 481.52, ALogP 5.9, HBA 5, HBD 1, PSA 58.97, QED 0.35
Compound (SMILES): CC[C@H](c1cc(F)c(F)c(F)c1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)n[nH]c21
InChIKey: RYBOOAKEZKQWGG-OAQYLSRUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.52, ALogP 5.9, HBA 5, HBD 1, PSA 58.97, QED 0.35
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1c[nH]c2ccccc12)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: SEEYXMAOXPVGKQ-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 613.89, ALogP 4.94, HBA 4, HBD 4, PSA 131.6, QED 0.23
Compound (SMILES): CC(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: LFXWWGSRHLWXMM-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 655.92, ALogP 5.07, HBA 6, HBD 3, PSA 137.81, QED 0.25
Compound (SMILES): CS(=O)(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: XOXBNFKSIDCMFB-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 691.98, ALogP 4.22, HBA 7, HBD 3, PSA 154.88, QED 0.25
Compound (SMILES): NS(=O)(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: FGXOKBIHOOPRTG-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 692.97, ALogP 3.46, HBA 7, HBD 4, PSA 180.9, QED 0.22
Compound (SMILES): Cc1cccc2c1c(C(=O)NC[C@H](NC(=O)c1c(Cl)cc3c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C3)C(=O)O)cn2S(C)(=O)=O
InChIKey: FPHDKWKCIYCLSO-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)NC[C@H](NC(=O)c1c(Cl)cc3c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C3)C(=O)O)cn2S(C)(=O)=O
InChIKey: GWKUQIDUBUTSSN-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1ccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c2c1
InChIKey: AIMBUGRSRLAWJW-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1cccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c12
InChIKey: JQZDFLNJNAPFDP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: DDJGJQWKZJMZCL-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.79, ALogP 3.99, HBA 4, HBD 3, PSA 115.39, QED 0.45
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: HOJGBSXDHZVYRK-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 535.82, ALogP 4, HBA 5, HBD 2, PSA 104.53, QED 0.5
Compound (SMILES): CC(C)n1cnc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c1
InChIKey: ZRGQDLKQXUUCDI-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.87, ALogP 5.05, HBA 5, HBD 2, PSA 104.53, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIKey: GUUMCKWSSSZKEZ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.89, ALogP 5.46, HBA 5, HBD 2, PSA 104.53, QED 0.29
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)nn1
InChIKey: NFHXWCPPKPQNOC-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 564.86, ALogP 4.44, HBA 6, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)c1cn(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)nn1
InChIKey: KBTNUFQFWHMFFZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.86, ALogP 4.44, HBA 6, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)n[nH]1
InChIKey: PLFIJQUNUOVBHD-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.87, ALogP 5.12, HBA 4, HBD 3, PSA 115.39, QED 0.37
Compound (SMILES): CC(C)c1cnc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)s1
InChIKey: YTKRYQHBRMZPBN-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.92, ALogP 5.85, HBA 5, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)nn1
InChIKey: CVXOYGQYPVWPFZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1
InChIKey: QIHAPYRUKBWYGW-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4n2)C3)C(=O)O)nn1
InChIKey: UYUMTQVAGHXLJZ-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 570.44, ALogP 3.44, HBA 8, HBD 2, PSA 134.72, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)[nH]1
InChIKey: YGQRAJLJNWTQJX-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 605.46, ALogP 3.49, HBA 7, HBD 3, PSA 162.67, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1
InChIKey: PXWKZXMPCCTSLZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 605.45, ALogP 4.36, HBA 7, HBD 2, PSA 147.13, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)s1
InChIKey: HROSRSVATNBMRZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 621.52, ALogP 4.83, HBA 7, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCC(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)C1
InChIKey: QHTCEKBPRLPPSG-FXMQYSIJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 608.5, ALogP 3.79, HBA 6, HBD 2, PSA 137.23, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1
InChIKey: OGBTVLIUFUJHTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil human recombinant alpha1beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): CS(=O)(=O)n1cc(C(=O)NC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)c2ccccc21
InChIKey: XOXBNFKSIDCMFB-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 691.98, ALogP 4.22, HBA 7, HBD 3, PSA 154.88, QED 0.25
Compound (SMILES): Cc1ccc2c(c1)c(C(=O)NC[C@H](NC(=O)c1c(Cl)cc3c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C3)C(=O)O)cn2S(C)(=O)=O
InChIKey: GWKUQIDUBUTSSN-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1ccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c2c1
InChIKey: AIMBUGRSRLAWJW-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): Cc1cccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c12
InChIKey: JQZDFLNJNAPFDP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 706, ALogP 4.53, HBA 7, HBD 3, PSA 154.88, QED 0.24
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)nn1
InChIKey: NFHXWCPPKPQNOC-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 564.86, ALogP 4.44, HBA 6, HBD 2, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)nn1
InChIKey: CVXOYGQYPVWPFZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1
InChIKey: QIHAPYRUKBWYGW-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 > 950 nM (pChEMBL 6.021999835968018)
Descriptors: MW 570.43, ALogP 4.54, HBA 7, HBD 2, PSA 130.56, QED 0.33
Compound (SMILES): CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccn4n2)C3)C(=O)O)nn1
InChIKey: UYUMTQVAGHXLJZ-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 570.44, ALogP 3.44, HBA 8, HBD 2, PSA 134.72, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)[nH]1
InChIKey: YGQRAJLJNWTQJX-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 605.46, ALogP 3.49, HBA 7, HBD 3, PSA 162.67, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)o1
InChIKey: PXWKZXMPCCTSLZ-FQEVSTJZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 605.45, ALogP 4.36, HBA 7, HBD 2, PSA 147.13, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1
InChIKey: OGBTVLIUFUJHTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil human recombinant alpha2beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1
InChIKey: OGBTVLIUFUJHTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 292.3, ALogP 1.64, HBA 5, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flumazenil human recombinant alpha3beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccccc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: OEIRQQZGARGKRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil human recombinant alpha5beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.45, ALogP 3.42, HBA 5, HBD 1, PSA 72.16, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5ccsc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: FYOXWZFDOADHOW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil human recombinant alpha5beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.48, ALogP 3.48, HBA 6, HBD 1, PSA 72.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3c4cc(CCc5cccnc5)ccc4[nH]c(=O)n3c2=O)cc1
InChIKey: BWWQXKSOWUMHAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil human recombinant alpha5beta3gamma2 GABA(A) receptor expressed in HEK293 cells after 30 mins by glass fiber filtration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.44, ALogP 2.82, HBA 6, HBD 1, PSA 85.05, QED 0.51
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3)ccc1-n1cnc(C)c1
InChIKey: HBALLDTXWZASRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.36, ALogP 2.26, HBA 7, HBD 1, PSA 69.79, QED 0.8
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: SHMRTJSDPKVTCQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.5, ALogP 4.56, HBA 7, HBD 0, PSA 61, QED 0.46
Compound (SMILES): CCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: JMVURCVWINMKHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 446.53, ALogP 4.95, HBA 7, HBD 0, PSA 61, QED 0.42
Compound (SMILES): CCCC(c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: VWZCQVJRXQXWOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.56, ALogP 5.34, HBA 7, HBD 0, PSA 61, QED 0.37
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(c2ccc(F)cc2)C2CC2)ccc1-n1cnc(C)c1
InChIKey: HHFHIXGKIMTFOU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 16374 nM (pChEMBL 4.789999961853027)
Descriptors: MW 458.54, ALogP 4.95, HBA 7, HBD 0, PSA 61, QED 0.41
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(c2ccccc2)C2CC2)ccc1-n1cnc(C)c1
InChIKey: UDACOHRHLSYOJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.55, ALogP 4.81, HBA 7, HBD 0, PSA 61, QED 0.43
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LXKILWRYAZZTJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.48, ALogP 4, HBA 7, HBD 0, PSA 61, QED 0.49
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2c(F)cc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: OCAMZWJBGSALAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.48, ALogP 4.84, HBA 7, HBD 0, PSA 61, QED 0.42
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(C)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: VZKJTPSJNUXRPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.48, ALogP 4.84, HBA 7, HBD 0, PSA 61, QED 0.39
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: FYZJHRCTIXBLSV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.47, ALogP 4.14, HBA 7, HBD 0, PSA 61, QED 0.47
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CYCWEQCEIIQZGI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.38, ALogP 5.16, HBA 7, HBD 0, PSA 61, QED 0.4
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3Cc2ccc(C#N)cc2)ccc1-n1cnc(C)c1
InChIKey: PHOWVDRDCYKDMY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.5, ALogP 3.73, HBA 8, HBD 0, PSA 84.79, QED 0.48
Compound (SMILES): COc1ccc(CN2CCCn3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc32)cc1
InChIKey: LMFRRXSPCPRHFM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.51, ALogP 3.87, HBA 8, HBD 0, PSA 70.23, QED 0.46
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3CCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KKTAJILEAWFNEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.5, ALogP 4.04, HBA 7, HBD 0, PSA 61, QED 0.46
Compound (SMILES): CCCCCN1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIKey: ADXDHTWGGBEMJF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.5, ALogP 3.85, HBA 7, HBD 0, PSA 61, QED 0.58
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: UFQYZHJMQICZRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 19316 nM (pChEMBL 4.710000038146973)
Descriptors: MW 432.46, ALogP 3.64, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: RNMKYAMNISOSLR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells by sandwich immunoassay
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.49, ALogP 3.57, HBA 7, HBD 0, PSA 78.07, QED 0.47