lovingscience/chembl-v37-raw-activities huggingface dataset:
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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: P49768
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): COc1cc(-c2nnc3n2CCCN3)ccc1-n1cnc(C)c1
InChIKey: HBALLDTXWZASRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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: Q8WW43
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): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of TP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JVXQRIFGHAEUFO-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UXIMHFFPUFDJNE-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 450.92, ALogP 3.7, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BAURARYTOUFKMG-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 484.47, ALogP 4.06, HBA 4, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(S(C)(=O)=O)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: QUJFXQDGLUHQBS-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccccc4)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LLOKGCTYZOPODZ-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.57, ALogP 4.71, HBA 4, HBD 1, PSA 79.61, QED 0.42
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)cc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BPDFPUCEDRYHJW-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ZYXLFPFPUDKFET-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CCCCCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWVFYVBKIHXAPO-LJQANCHMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 472.58, ALogP 4.6, HBA 4, HBD 1, PSA 79.61, QED 0.46
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O
InChIKey: AFUWQWYPPZFWCO-LBPRGKRZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 1.41, HBA 4, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): O=C1c2cccc3[nH]nc(c23)CN1[C@H]1CN2CCC1CC2
InChIKey: PPGYKWQFGNLYIY-AWEZNQCLSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 1.61, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): Cn1nc2c3c(cccc31)C(=O)N([C@H]1CN3CCC1CC3)C2
InChIKey: FDKJLUOOFWBTDY-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 1.62, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 2.89, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)N1CCCC1)[C@@H](c1ccc(I)cc1)C2
InChIKey: HPQILAIJSLHQQC-MLHJIOFPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.33, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Fc1cccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: JDFBBZLNLYXHDC-CAUKCHDASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of dopamine D3 receptor
Measurement: Ki = 7155 nM (pChEMBL 5.139999866485596)
Descriptors: MW 269.36, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: FZIIBLBHXXRTMG-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor
Measurement: Ki = 2287 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.39, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: LGZPNSXZRKGUES-DKSPCFMDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor
Measurement: Ki = 6086 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.42, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
InChIKey: APHGZZPEOCCYNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of TEL fused JAK3 (unknown origin) transformed in mouse BaF3 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.96, ALogP 4.54, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(-c3c(C(=O)N(C)C)sc4c(C)cc(C)cc34)cc2)cc1
InChIKey: SBJWASMXBSBHSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 549.72, ALogP 5.43, HBA 5, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IGCXZPHCSPIQHB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Antagonist activity at rat GCGR assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 578.37, ALogP 6.68, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): Cc1cc2c(CCc3nc(-c4ccc(Cl)cc4Cl)oc3C(C)C)noc2cc1OCC(=O)O
InChIKey: JDTVEJCQPMSSOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of full length human PPARdelta expressed in african green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 489.36, ALogP 6.47, HBA 6, HBD 1, PSA 98.59, QED 0.3
Compound (SMILES): O=c1n(Cc2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: OHUXKIXTONEVBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 478.56, ALogP 4.28, HBA 8, HBD 1, PSA 86.86, QED 0.39
Compound (SMILES): O=c1[nH]nc(-c2ccncc2)n1-c1ccc2ccccc2c1
InChIKey: BITKQUYZUVMDIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.31, ALogP 2.78, HBA 4, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IJTANTDZFOCBKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.47, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCOC3)c2)n1-c1ccc2ccccc2c1
InChIKey: WTYOGZPSBLDMQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: LCBNUBGZQBBNPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.44, ALogP 3.37, HBA 6, HBD 2, PSA 84.83, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: XMMMRYGZMVXRBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.44, ALogP 4.13, HBA 5, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: NUEDKDFHLPVYRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.42, ALogP 3.74, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CC3)c2)n1-c1ccc2ccccc2c1
InChIKey: UCPDQFHGSDFSKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.39, ALogP 3.35, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccc3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZRSKGCIFXQCBBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.42, ALogP 4.52, HBA 5, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3ccccn3)c2)n1-c1ccc2ccccc2c1
InChIKey: PSUZEBSSYLZYCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3cccnc3)c2)n1-c1ccc2ccccc2c1
InChIKey: XYVNGBDEDFMYEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.41, ALogP 3.91, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=c1[nH]nc(-c2ccnc(Nc3nccs3)c2)n1-c1ccc2ccccc2c1
InChIKey: NDINXVZGAZZFMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.44, ALogP 3.98, HBA 7, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): C[C@H](Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: SSWRNLLUXXNMGJ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.48, ALogP 4.95, HBA 5, HBD 2, PSA 75.6, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1
InChIKey: HCFNWGLCDCAOAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 345.36, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)C1CC1
InChIKey: LTKLQMAKAFTREX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.4, ALogP 3.12, HBA 5, HBD 2, PSA 92.67, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2n[nH]c(=O)n2-c2ccc3ccccc3c2)ccn1)c1ccccc1
InChIKey: WDMFJZXLYDZRPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.43, ALogP 4.03, HBA 5, HBD 2, PSA 92.67, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(F)ccc2c1
InChIKey: PXOJJCCSYAVCPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1ccc2cc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)ccc2c1
InChIKey: IIKSDWUGCLXLNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(Br)ccc2c1
InChIKey: CUTRCHHQYWQMFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.34, ALogP 4.13, HBA 6, HBD 2, PSA 84.83, QED 0.47
Compound (SMILES): O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cccc(F)c2c1
InChIKey: AQGSJPJSRCAJNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.43, ALogP 3.51, HBA 6, HBD 2, PSA 84.83, QED 0.54
Compound (SMILES): Nc1cccc2ccc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)cc12
InChIKey: GBKQNVNYZATRQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.46, ALogP 2.95, HBA 7, HBD 3, PSA 110.85, QED 0.45
Compound (SMILES): O=c1n(CC2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: DXTYYUXUIQZDHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.62, ALogP 5.42, HBA 7, HBD 1, PSA 73.97, QED 0.4
Compound (SMILES): O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YZJYYYWPZRYBLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.59, ALogP 5.35, HBA 7, HBD 1, PSA 73.97, QED 0.43
Compound (SMILES): O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: JPTYCOMKVYISJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 457.53, ALogP 3.8, HBA 8, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=c1n(-c2ccccn2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: YPAADIPEHKVUEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 464.53, ALogP 4.22, HBA 8, HBD 1, PSA 86.86, QED 0.42
Compound (SMILES): O=c1n(Cc2ccncc2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: IOZQORJWOUBHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.58, ALogP 5.44, HBA 7, HBD 1, PSA 77.63, QED 0.35
Compound (SMILES): O=c1n(C2CCNCC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1
InChIKey: ZNDOZPHFIVKNGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 470.58, ALogP 3.76, HBA 8, HBD 2, PSA 86, QED 0.46
Compound (SMILES): COC(=O)N1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIKey: QKJMPSJTHLLZPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 528.61, ALogP 4.24, HBA 9, HBD 1, PSA 103.51, QED 0.41
Compound (SMILES): C=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: HUPZROPFBRSFDW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human HepG2 cells assessed as inhibition of AP1 response element-induced IL-6 production by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.93, ALogP 6.4, HBA 2, HBD 2, PSA 44.89, QED 0.51
Compound (SMILES): CC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c34)c(Cl)c21
InChIKey: VPGLREFJYMSJHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in IL-1beta-stimulated human HepG2 cells assessed as inhibition of AP1 response element-induced IL-6 production by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.98, ALogP 7.18, HBA 2, HBD 2, PSA 44.89, QED 0.44