lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: XWFQZSCSHNDSBG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.84, ALogP 4.01, HBA 6, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): N#Cc1nc(NCCc2ccccc2)c2ncn(Cc3cccnc3)c2n1
InChIKey: DQRYWCIRYCHUDT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 355.41, ALogP 2.8, HBA 7, HBD 1, PSA 92.31, QED 0.57
Compound (SMILES): CCCCn1cnc2c(NCCc3ccccc3)nc(C#N)nc21
InChIKey: ZEBCPVCHEGBUSK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.4, ALogP 3.15, HBA 6, HBD 1, PSA 79.42, QED 0.72
Compound (SMILES): N#Cc1nc(NCCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: ZEDKWPPQXLMPKJ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.42, ALogP 3.4, HBA 6, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(OC)cc3)nc(C#N)nc21
InChIKey: POVXXMYAQGIGCL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.4, ALogP 3.12, HBA 7, HBD 1, PSA 88.65, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: OYSZBLDJZXWWEI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 370.42, ALogP 3.37, HBA 7, HBD 1, PSA 88.65, QED 0.56
Compound (SMILES): Cc1ccc(CNc2nc(C#N)nc3c2ncn3CCCO)cc1
InChIKey: DBHAVZJJDUOEBA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 322.37, ALogP 2, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(C)cc3)nc(C#N)nc21
InChIKey: VZJXSBONGBQGBX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 320.4, ALogP 3.42, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): Cc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: NCGRBTKXMFCNAP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.42, ALogP 3.67, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(CCCO)c2n1
InChIKey: OSKOJPCCSWWEKX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.35, ALogP 1.69, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(CC3CCCCO3)c2n1
InChIKey: WPDTYPDQZJAERM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 348.41, ALogP 2.88, HBA 7, HBD 1, PSA 88.65, QED 0.76
Compound (SMILES): COc1ccc(Cn2cnc3c(NCc4ccccc4)nc(C#N)nc32)cc1
InChIKey: PXLXYOHPKUEUNC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 26920 nM (pChEMBL 4.570000171661377)
Descriptors: MW 370.42, ALogP 3.37, HBA 7, HBD 1, PSA 88.65, QED 0.56
Compound (SMILES): N#Cc1nc(NCc2ccccc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: BHLKXLASADGJLD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.39, ALogP 4.38, HBA 6, HBD 1, PSA 79.42, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2ccc(F)cc2)c2ncn(CCCCO)c2n1
InChIKey: JLNFUUXMZSXOJU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 340.36, ALogP 2.22, HBA 7, HBD 2, PSA 99.65, QED 0.64
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(F)cc3)nc(C#N)nc21
InChIKey: PKADZNWDJRRLAV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 324.36, ALogP 3.25, HBA 6, HBD 1, PSA 79.42, QED 0.75
Compound (SMILES): N#Cc1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: KWJDHYVDTMIHFW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 358.38, ALogP 3.5, HBA 6, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccnc3)c2n1
InChIKey: SZXMCUMCONYTJU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.82, ALogP 3.41, HBA 7, HBD 1, PSA 92.31, QED 0.57
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCO)c2n1
InChIKey: YUWVGFWHMXEGHR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.79, ALogP 2.35, HBA 7, HBD 2, PSA 99.65, QED 0.71
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCCO)c2n1
InChIKey: QWXBQVLCGICJIY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.82, ALogP 2.74, HBA 7, HBD 2, PSA 99.65, QED 0.63
Compound (SMILES): COc1ccc(Cn2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1
InChIKey: UWOVVXWNOFSGLE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.86, ALogP 4.02, HBA 7, HBD 1, PSA 88.65, QED 0.52
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: QTENGKOQSSJELW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.83, ALogP 5.03, HBA 6, HBD 1, PSA 79.42, QED 0.47
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Br)cc3)nc(C#N)nc21
InChIKey: FBLDERZZYCKZFZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 385.27, ALogP 3.87, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: MXHVKVPLTDAATO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 28910 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.29, ALogP 4.12, HBA 6, HBD 1, PSA 79.42, QED 0.53
Compound (SMILES): N#Cc1nc(NCc2ccc(Br)cc2)c2ncn(CCCc3ccccc3)c2n1
InChIKey: VZFKQGQRHAXYCZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.34, ALogP 4.71, HBA 6, HBD 1, PSA 79.42, QED 0.44
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCO)c2n1
InChIKey: OIVPGGBPPXWQMY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.21, ALogP 2.61, HBA 7, HBD 2, PSA 99.65, QED 0.72
Compound (SMILES): CCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: FSQIUURXINGUNK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 375.26, ALogP 4.42, HBA 6, HBD 1, PSA 79.42, QED 0.69
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(Cc3ccccc3)c2n1
InChIKey: LDNVKJRESPSQKU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 409.28, ALogP 4.67, HBA 6, HBD 1, PSA 79.42, QED 0.52
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCO)c2n1
InChIKey: BDSGZPUKZJAYIB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.24, ALogP 3, HBA 7, HBD 2, PSA 99.65, QED 0.69
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CC(O)CO)c2n1
InChIKey: GYSGSKCYLYNDPC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.23, ALogP 1.97, HBA 8, HBD 3, PSA 119.88, QED 0.59
Compound (SMILES): N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCCCO)c2n1
InChIKey: XGGNEKDNMIBGDR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.29, ALogP 3.78, HBA 7, HBD 2, PSA 99.65, QED 0.55
Compound (SMILES): COCOCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: HNTREUQTSRXEKO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.26, ALogP 3.24, HBA 8, HBD 1, PSA 97.88, QED 0.45
Compound (SMILES): COCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIKey: ZPWRCRYJTMZRFV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 391.26, ALogP 3.65, HBA 7, HBD 1, PSA 88.65, QED 0.62
Compound (SMILES): COC(CCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21)OC
InChIKey: OQXFJGHHNAQMAE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.29, ALogP 3.63, HBA 8, HBD 1, PSA 97.88, QED 0.55
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MQXAYLIDIPHGSK-ZDUSSCGKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.42, ALogP 0.71, HBA 7, HBD 5, PSA 180.4, QED 0.35
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1
InChIKey: PTOPHNKCVGRPMB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 254.29, ALogP 1.66, HBA 4, HBD 2, PSA 76.7, QED 0.73
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccncc1
InChIKey: UHQJMYLAQDCABI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 255.28, ALogP 1.06, HBA 5, HBD 2, PSA 89.59, QED 0.72
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(F)cc1
InChIKey: PLSZFXLJFLVLAG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 272.28, ALogP 1.8, HBA 4, HBD 2, PSA 76.7, QED 0.75
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)cc1
InChIKey: GTIHLDIWCZTTKP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.74, ALogP 2.32, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Br)cc1
InChIKey: FPMKGRSJBZZZBG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.19, ALogP 2.43, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JWOUCMFFGRSADU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.29, ALogP 1.57, HBA 6, HBD 2, PSA 119.84, QED 0.56
Compound (SMILES): COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c32)cc1
InChIKey: JRTRRGFUCMJTIT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.32, ALogP 1.67, HBA 5, HBD 2, PSA 85.93, QED 0.77
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1
InChIKey: DKSFRNKMCVGKTD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 338.29, ALogP 2.56, HBA 5, HBD 2, PSA 85.93, QED 0.77
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1
InChIKey: KMUVSVLIGVBDRC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 323.18, ALogP 2.97, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1
InChIKey: GJPQXCRNUUHPBJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.08, ALogP 3.19, HBA 4, HBD 2, PSA 76.7, QED 0.68
Compound (SMILES): Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: VGXXUYUHCCAXLQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 323.18, ALogP 2.97, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): COc1cc(/C=C/c2ccccc2)oc(=O)c1
InChIKey: DKKJNZYHGRUXBS-BQYQJAHWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.82, HBA 3, HBD 0, PSA 39.44, QED 0.81
Compound (SMILES): COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIKey: JGPMMRGNQUBGND-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.44, ALogP 3.46, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WXHDDLDHALOYBD-IOPUJYQWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst2 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 981.16, ALogP -0.85, HBA 12, HBD 13, PSA 332.22, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VVRYKLAVRKNGHY-VUBFVVBWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1027.24
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CCCC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: CEZMHJBDTNBHJJ-BFEZXMBISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I](Leu8,D-Trp22,Tyr25)-SRIF28 from human sst2 receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 983.18, ALogP -0.63, HBA 12, HBD 13, PSA 332.22, QED 0.06
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1
InChIKey: MQSZRBPYXNEFHF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIKey: IDGCPAFIELNTPI-PZJWPPBQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.46, ALogP 3.95, HBA 3, HBD 2, PSA 76.64, QED 0.66
Compound (SMILES): N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-HXUWFJFHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): CCS(=O)(=O)O.OC1CC2CCC(C1)N2CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: TZDSHVRGWKAGEA-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 400.98, ALogP 5.32, HBA 4, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human recombinant soluble adenylyl cyclase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.55, ALogP 2.4, HBA 7, HBD 3, PSA 140.92, QED 0.47
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: DZDXLXMWVSKJDH-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at wild type CB2 receptor (unknown origin) stably expressed in HEK293T assessed as decrease in forskolin induced cAMP level preincubated for 15 mins followed by forskolin addition incubated for 15 mins in presence of cannabidiol by HTRF assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCC3)cc1OC2(C)C
InChIKey: KENIGRBQVUEUPI-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 354.53, ALogP 6.47, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCCCC3)cc1OC2(C)C
InChIKey: QCAPAERUHGOSHX-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 382.59, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(Oc3ccccc3)cc1OC2(C)C
InChIKey: DMLRNNWWEGAXRE-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 336.43, ALogP 5.8, HBA 3, HBD 1, PSA 38.69, QED 0.7
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)ccc1O
InChIKey: PMKNILHJZILHLN-AGBQBWRISA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk double-reciprocal-plot and dixon plot analysis
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 438.52, ALogP 5.75, HBA 6, HBD 3, PSA 96.22, QED 0.48
Compound (SMILES): O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WYXSYVWAUAUWLD-SHUUEZRQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 245.19, ALogP -3.46, HBA 8, HBD 4, PSA 137.67, QED 0.42
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O
InChIKey: OWPMENVYXDJDOW-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 352.39, ALogP 3.8, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1
InChIKey: QMZAMLTVEASZQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 367.41, ALogP 1.11, HBA 8, HBD 1, PSA 92.32, QED 0.72
Compound (SMILES): Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: SSPIGFDAVQVRCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 227.23, ALogP 1.5, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1
InChIKey: YBZHQFAVAQZLFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX form human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 269.26, ALogP 1.88, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-c3nccs3)nc(-c3ccco3)n2)CC1
InChIKey: NPNLXWRCDBORLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.47, ALogP 2.05, HBA 8, HBD 1, PSA 87.39, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccco3)n2)n1
InChIKey: BWVAXODRSJSHDC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 395.47, ALogP 1.73, HBA 8, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP assessed as reduction in amyloid beta levels
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: RHPZNJJJKFQSAG-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.58, ALogP 4.93, HBA 6, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): NCCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: SFJIDFPJXATQEW-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 389.48, ALogP 3.79, HBA 6, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1Nc1nccc(-c2cc3ccccc3s2)n1
InChIKey: HVFINCOLLHDXBT-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CC(C)(N)C#Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: WHJZGZLLYCQKOO-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.7, ALogP 4.74, HBA 7, HBD 2, PSA 87.38, QED 0.48
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1Cl)N1CCC(N2CCCC2)CC1
InChIKey: DCEAJJZHQFOWRL-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.09, ALogP 6.46, HBA 6, HBD 1, PSA 61.36, QED 0.33
Compound (SMILES): CC(C)(N)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OZEUHFQBMMLXLH-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.73, ALogP 5.32, HBA 7, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): CC(=O)NC(C)(C)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: LBJKDVWECYXKJZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.77, ALogP 5.5, HBA 7, HBD 2, PSA 90.46, QED 0.36
Compound (SMILES): CCC(N)(CC)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OHOGGIZZDHRWBN-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.79, ALogP 6.1, HBA 7, HBD 2, PSA 87.38, QED 0.32
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): COc1cc(Nc2nccc(-c3cc4ccccc4s3)n2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: MRDGEZUUEBHTNO-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.67, ALogP 5.81, HBA 7, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated IkappaBalpha degradation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of E-selectin in HUVEC cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of TNF-alpha-stimulated expression of ICAM1 in HUVEC cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4