lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCN6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: PTWOILNJPSCOGH-IOZBNONXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 687.02, ALogP 5.73, HBA 8, HBD 2, PSA 83.86, QED 0.32
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: NRUCYMATQWPATM-DUJBSOEPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 659.95, ALogP 5.42, HBA 8, HBD 2, PSA 89.85, QED 0.37
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XLYUJPGGOQGAGV-VFWAVPMISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 603.89, ALogP 5.31, HBA 7, HBD 3, PSA 89.41, QED 0.38
Compound (SMILES): [C-]#[N+][O-].[Na+]
InChIKey: LIXWSNVLHFNXAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 42.02, ALogP 0.4, HBA 1, HBD 0, PSA 27.42, QED 0.28
Compound (SMILES): CCN(CC)c1ccc2c(C3CC(=O)C4=C(C3)OC(N)=C(C#N)C4C)cc(=O)oc2c1
InChIKey: QJLRINQORPQZLU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-aspartate uptake at human EAAT1 expressed in HEK293 cells after 6 mins by scintillation counting
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.48, ALogP 3.7, HBA 7, HBD 1, PSA 109.56, QED 0.75
Compound (SMILES): COc1ccc2c(C3CC(=O)C4=C(C3)OC(N)=C(C#N)C4C)cc(=O)oc2c1
InChIKey: PEFRIZYUAGLOKN-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-aspartate uptake at human EAAT1 expressed in HEK293 cells after 6 mins by scintillation counting
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 378.38, ALogP 2.86, HBA 7, HBD 1, PSA 115.55, QED 0.8
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: HMHYOXVYXVHCTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.88, ALogP 5.02, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1nnnc1C1CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZDAODXGSQUSEHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 458.76, ALogP 4.36, HBA 6, HBD 1, PSA 89.77, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGWURLOZYUXZKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1cnnc1)c1ccc(Cl)c(Cl)c1
InChIKey: AGJAKUVKWSUXBI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1cncn1)c1ccc(Cl)c(Cl)c1
InChIKey: YSVHPACWAGFQQP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1nnnn1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JDTIJKSABSGJEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.72, ALogP 3.79, HBA 6, HBD 1, PSA 89.77, QED 0.66
Compound (SMILES): Cn1nnnc1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DLTXTHJGLDWETN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.72, ALogP 3.56, HBA 6, HBD 1, PSA 89.77, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccccc1
InChIKey: CQDVOKKXYDPPOX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.82, ALogP 2.78, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)cc1
InChIKey: UNODWYJNQAHVAZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 383.26, ALogP 3.43, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(Cl)c1
InChIKey: DVBHCMNIFLHUIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 383.26, ALogP 3.43, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)cc1C
InChIKey: VZPTWPGJCWIVGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.87, ALogP 3.4, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(F)c1
InChIKey: BCZPRYJTVRIOOL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 366.81, ALogP 2.92, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIKey: GMFHGEGAYGJWAD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.81, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cn2ccnn2)c1
InChIKey: YDXIBCILYCGLRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.83, ALogP 2.65, HBA 6, HBD 1, PSA 100.67, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: MKCDZUGYALTJNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.29, ALogP 3.5, HBA 6, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cc(Cl)c(Cl)s1
InChIKey: HZPZDNAFDLIEJH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1csc2ccccc12
InChIKey: YOFIQLQDWMBWFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.9, ALogP 4, HBA 6, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1cccc2nonc12
InChIKey: JNXZPVRXTJWNTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 390.81, ALogP 2.32, HBA 8, HBD 1, PSA 115.8, QED 0.56
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: GRIFIHOPBXFUID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 401.25, ALogP 3.57, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: RIEUAZKSQUTJQU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 452.15, ALogP 4.74, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ICBWFOBAWJKURO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.71, ALogP 2.96, HBA 7, HBD 1, PSA 102.66, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: DRHNPWMFAGWFPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIKey: CDGRGHROXAGDDT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 by 35S-gamma-GTP membrane assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 451.26, ALogP 4.45, HBA 5, HBD 1, PSA 76.88, QED 0.62
Compound (SMILES): COc1ccc(Oc2ccnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: JTXWFQZTQZHURL-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.39, ALogP 4.16, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc(Oc2c(N)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: HKEBBOQWTGVCIH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.41, ALogP 3.74, HBA 6, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): COc1ccc(Oc2c(NC(C)=O)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: XFEAXFKIVNNTBQ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.44, ALogP 4.12, HBA 6, HBD 1, PSA 82.45, QED 0.68
Compound (SMILES): COc1ccc(Oc2c(Cl)c(OC)nn(-c3cccc(C)c3)c2=O)cc1
InChIKey: OETGJXDTWBSWLY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.81, ALogP 4, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc4ccccc4c3)c2=O)cc1
InChIKey: JXKGNNFAAIELKV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.82, ALogP 4.84, HBA 5, HBD 0, PSA 53.35, QED 0.51
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(O)cc3)c2=O)cc1
InChIKey: FMFCQSRXVMJDLE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.76, ALogP 3.69, HBA 5, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(O)cc3)c2=O)cc1
InChIKey: STLIXHHVADZBSX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 356.81, ALogP 4.51, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(C(=O)CN)cc3)c2=O)cc1
InChIKey: MDZQCOFGPRMYFL-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.86, ALogP 3.94, HBA 6, HBD 1, PSA 87.21, QED 0.64
Compound (SMILES): CCOc1ccc(Oc2c(Cl)cnn(-c3cc(C)cc(C)c3)c2=O)cc1
InChIKey: WCSFWRKFMPYRBM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 370.84, ALogP 4.69, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
InChIKey: YOPIEHRATXBYRR-NSHDSACASA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 265.26, ALogP 0.36, HBA 4, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
InChIKey: SIDWKDGIHIAISV-HOTGVXAUSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.43, ALogP 0.89, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)O
InChIKey: GJBCLIAMROAICZ-UFYCRDLUSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 475.54, ALogP 0.88, HBA 6, HBD 3, PSA 142.11, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QRVJKPSXBPQXRE-ZDGWERHOSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1156.35
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)O[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O
InChIKey: DVVDJCTVFFTBDW-STQMWFEESA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of PAM in human DMS53 cells using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 386.4, ALogP -0.3, HBA 7, HBD 2, PSA 139.31, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WJUBUQDSQKKTFJ-GIISNQDKSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive inhibition of secreted PAM in human DMS53 cell culture medium using as(R)-Tyr-(S)-Val-Gly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1066.23
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccc(C(N)=O)cc3)C3CCCCC3)nn2)CC1
InChIKey: SSWBIQKQUIJSPH-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.46, ALogP 2.44, HBA 6, HBD 2, PSA 126.69, QED 0.78
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)N3CCOCC3)C3CCCCC3)nn2)CC1
InChIKey: OINUQBKVQZAEBE-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.45, ALogP 1.95, HBA 6, HBD 1, PSA 96.07, QED 0.89
Compound (SMILES): C[C@@](NCc1ccsc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: KEUJRMFIWZSGKM-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.51, ALogP 3.94, HBA 6, HBD 1, PSA 66.53, QED 0.85
Compound (SMILES): C[C@@](NCc1ccccc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: VBGGAYGMIXGXEI-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.48, ALogP 3.88, HBA 5, HBD 1, PSA 66.53, QED 0.86
Compound (SMILES): N#CC1(n2cc([C@@H](NCc3ccsc3)C3CCCCC3)nn2)CC1
InChIKey: FRVBWOZDHDSVBK-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.48, ALogP 3.76, HBA 6, HBD 1, PSA 66.53, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NCc3ccccc3)C3CCCCC3)nn2)CC1
InChIKey: GLHADEPYWZDJNJ-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.45, ALogP 3.7, HBA 5, HBD 1, PSA 66.53, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cccs3)C3CCCCC3)nn2)CC1
InChIKey: OYUUBRGDKLQKLA-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.47, ALogP 3.4, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccc(F)cc3)C3CCCCC3)nn2)CC1
InChIKey: JCIBLBHEXPGMFX-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 367.43, ALogP 3.48, HBA 5, HBD 1, PSA 83.6, QED 0.88
Compound (SMILES): COc1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1
InChIKey: FIANZWLZJKAWLC-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 379.46, ALogP 3.35, HBA 6, HBD 1, PSA 92.83, QED 0.83
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccco3)C3CCCCC3)nn2)CC1
InChIKey: NVICIUPAFLJMAD-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 339.4, ALogP 2.94, HBA 6, HBD 1, PSA 96.74, QED 0.9
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cccc(Cl)c3)C3CCCCC3)nn2)CC1
InChIKey: JYVYOPCNJMOVRT-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 383.88, ALogP 4, HBA 5, HBD 1, PSA 83.6, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cs1
InChIKey: JXANGUUBSXRHSK-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 369.49, ALogP 3.71, HBA 6, HBD 1, PSA 83.6, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccns3)C3CCCCC3)nn2)CC1
InChIKey: GUHUYLYIWTZARZ-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.45, ALogP 2.8, HBA 7, HBD 1, PSA 96.49, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccncc3)C3CCCCC3)nn2)CC1
InChIKey: OFMFERPZRDYDHR-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.43, ALogP 2.74, HBA 6, HBD 1, PSA 96.49, QED 0.89
Compound (SMILES): CNC(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIKey: DZCCRQWGHINABQ-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.49, ALogP 2.7, HBA 6, HBD 2, PSA 112.7, QED 0.77
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cscn3)C3CCCCC3)nn2)CC1
InChIKey: ZDGKUXCZAFKCOV-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.45, ALogP 2.8, HBA 7, HBD 1, PSA 96.49, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccccc3F)C3CCCCC3)nn2)CC1
InChIKey: WITFZHVKNGJFBP-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.43, ALogP 3.48, HBA 5, HBD 1, PSA 83.6, QED 0.88
Compound (SMILES): Cn1nccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: KETVIBJKZJPWFG-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.43, ALogP 2.08, HBA 7, HBD 1, PSA 101.42, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cn[nH]c3)C3CCCCC3)nn2)CC1
InChIKey: SYDGGPNMAZALGO-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.4, ALogP 2.07, HBA 6, HBD 2, PSA 112.28, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3nccs3)C3CCCCC3)nn2)CC1
InChIKey: BIDGUTSBRKEECS-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 356.45, ALogP 2.8, HBA 7, HBD 1, PSA 96.49, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccno3)C3CCCCC3)nn2)CC1
InChIKey: ILQNJICQCLUHMS-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 1, PSA 109.63, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cc4ccccc4o3)C3CCCCC3)nn2)CC1
InChIKey: MNRGVDWWKMLBOG-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.46, ALogP 4.09, HBA 6, HBD 1, PSA 96.74, QED 0.71
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1
InChIKey: IHQXTCNWACYBMJ-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.53, ALogP 2.75, HBA 7, HBD 1, PSA 117.74, QED 0.76
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ncco3)C3CCCCC3)nn2)CC1
InChIKey: GISFKMXSMLGOPG-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 1, PSA 109.63, QED 0.89
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: KGOIGGKBRPMSPK-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.46, ALogP 3.65, HBA 5, HBD 1, PSA 83.6, QED 0.88
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)N3CCCCC3)C3CCCCC3)nn2)CC1
InChIKey: GPASYISYUDIPIX-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 356.47, ALogP 3.11, HBA 5, HBD 1, PSA 86.84, QED 0.9
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(CC[N+](C)(C)C)Cc2ccccc2)cc1
InChIKey: OAEFSBJQWFGYCK-LJAQVGFWSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 561.7, ALogP 4.43, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1
InChIKey: ZRESSCFPNIPPGT-XIFFEERXSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 734.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 611.76, ALogP 5.63, HBA 5, HBD 4, PSA 116.76, QED 0.09
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1
InChIKey: IRQNZOGGZGSWQD-VEEOACQBSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1895.6 nM (pChEMBL 5.71999979019165)
Descriptors: MW 622.19, ALogP 5.61, HBA 5, HBD 3, PSA 107.97, QED 0.2
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cnccn1
InChIKey: WYPHCSSATDPLMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.28, ALogP 3.14, HBA 7, HBD 3, PSA 104.72, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)NCCCNc1nc(Nc2cccc(F)c2)ncc1Br
InChIKey: RQFQXOMCCZAIFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 472.36, ALogP 4.67, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCCC1
InChIKey: RFPGSBIVMOJECN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 by radiometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.33, ALogP 4.23, HBA 5, HBD 3, PSA 78.94, QED 0.54
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCC1
InChIKey: JUSSXPRFOJRUEO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 by radiometry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 422.3, ALogP 3.84, HBA 5, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): CN1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1
InChIKey: FFNGHOBDCPKRLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 465.37, ALogP 3.38, HBA 6, HBD 3, PSA 82.18, QED 0.52
Compound (SMILES): CC(=O)N1CCC(C(=O)NCCCNc2nc(Nc3cccc(F)c3)ncc2Br)CC1
InChIKey: BMGILHOSVYBYGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 493.38, ALogP 3.3, HBA 6, HBD 3, PSA 99.25, QED 0.49
Compound (SMILES): CCc1cnc(Nc2cccc(F)c2)nc1NCCCNC(=O)C1CCC1
InChIKey: DGAUSFHTWRKBJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 371.46, ALogP 3.64, HBA 5, HBD 3, PSA 78.94, QED 0.59
Compound (SMILES): CC(C)c1cnc(Nc2cccc(F)c2)nc1NCCCNC(=O)C1CCC1
InChIKey: IWBSHHKFHATOAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.49, ALogP 4.2, HBA 5, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1CC1CC1)C1CCC1
InChIKey: HYUKSMLKXIVLKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.5, ALogP 4.03, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)C1CCC1
InChIKey: URECOWLJWSLQCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.47, ALogP 3.96, HBA 5, HBD 3, PSA 78.94, QED 0.57
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)c1cccs1
InChIKey: WUDJRFMUYIPXKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.51, ALogP 4.53, HBA 6, HBD 3, PSA 78.94, QED 0.45
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccccc2F)ncc1C1CC1)c1cccs1
InChIKey: PAHAEQCXQIADLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.51, ALogP 4.53, HBA 6, HBD 3, PSA 78.94, QED 0.45
Compound (SMILES): O=C(NCCCNc1nc(NCc2ccc(F)cc2)ncc1C1CC1)c1cccs1
InChIKey: LRZDXHKKEGGUBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 4.4, HBA 6, HBD 3, PSA 78.94, QED 0.42
Compound (SMILES): O=C(NCCCNc1nc(NC2CCCCC2)ncc1C1CC1)c1cccs1
InChIKey: FYOSSYGFAQVIGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 4.39, HBA 6, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(-c3cnco3)c2)ncc1C1CC1)C1CCC1
InChIKey: DHEGBWHMLXDRTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 432.53, ALogP 4.47, HBA 7, HBD 3, PSA 104.97, QED 0.41
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(N3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: IBJXOEFBZCQHEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(Cn3cncn3)c2)ncc1C1CC1)C1CCC1
InChIKey: GDYSINUURRPNLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.56, ALogP 3.46, HBA 8, HBD 3, PSA 109.65, QED 0.39
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1
InChIKey: IKRDKGDJCNVTCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.64, ALogP 3.2, HBA 7, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): CN(C)Cc1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc1
InChIKey: FVHHRIHFFRQXRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.58, ALogP 3.88, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cc2)CC1
InChIKey: KDVSDCOOYFNFIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.64, ALogP 4.63, HBA 6, HBD 3, PSA 82.18, QED 0.45
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1
InChIKey: CJPMSUUANYLPET-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(-n3cncn3)cc2)ncc1C1CC1)C1CCC1
InChIKey: UNJQFYGCPVIKPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.53, ALogP 3.4, HBA 8, HBD 3, PSA 109.65, QED 0.42
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccnc2)ncc1C1CC1)C1CCC1
InChIKey: DAAZPAUBEVGXFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 3.21, HBA 6, HBD 3, PSA 91.83, QED 0.59
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)nc2)ncc1C1CC1)C1CCC1
InChIKey: OGBCWLLWFKPBKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.58, ALogP 3.05, HBA 8, HBD 3, PSA 104.3, QED 0.47
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(CN3CCCCC3)nc2)ncc1C1CC1)C1CCC1
InChIKey: YMKUQCYWRPVRGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.63, ALogP 4.2, HBA 7, HBD 3, PSA 95.07, QED 0.43
Compound (SMILES): O=C(NCCCNc1nc(Nc2cncnc2)ncc1C1CC1)C1CCC1
InChIKey: KCBFTJPMBBCOID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 367.46, ALogP 2.61, HBA 7, HBD 3, PSA 104.72, QED 0.59
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc3c(c2)CN(C2CC2)CC3)ncc1C1CC1)C1CCC1
InChIKey: MDSQSUYVBCKIKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.63, ALogP 4.34, HBA 6, HBD 3, PSA 82.18, QED 0.46
Compound (SMILES): Cn1ncc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc21
InChIKey: ZWBYSALZHQDDEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.53, ALogP 3.7, HBA 7, HBD 3, PSA 96.76, QED 0.46
Compound (SMILES): Cc1nn(C)c2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc12
InChIKey: YQQIVRZPQZTHDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUN2
Assay: Inhibition of TBK1-mediated RANTES release in LPS-stimulated mouse RAW264.7 cells compound incubated for 30 mins prior LPS challenge measured after 6 hrs by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.56, ALogP 4.01, HBA 7, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): Cn1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)n1
InChIKey: WBNQNCMIKFGMCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 2.55, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: YOFJPZPGHXWQJB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of IKKepsilon
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.47, ALogP 2.55, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1CC(=O)c1ccccc1
InChIKey: ZADWXQMNNVICKB-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 576.57, ALogP 2.44, HBA 8, HBD 2, PSA 122.87, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O
InChIKey: QQVLEBJNJDLCJQ-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Assay: The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N6-cyclopentyl adenosine binding in CHO cells stably transfected with human recombinant A1 adenosine receptor expressed as Ki (nM).
Measurement: Ki = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 312.24, ALogP -1.76, HBA 11, HBD 3, PSA 171.68, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(Cl)cc12
InChIKey: JTXAGHXRIBLWES-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 28570 nM (pChEMBL 4.539999961853027)
Descriptors: MW 210.62, ALogP 2.46, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): COc1c(C)cnc(Cn2cc(-c3ccccc3)c3c(Cl)nc(N)nc32)c1C
InChIKey: AMAPWHCRXIPWMV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.88, ALogP 4.4, HBA 6, HBD 1, PSA 78.85, QED 0.52
Compound (SMILES): C#Cc1cn(Cc2ncc(C)c(OC)c2C)c2nc(N)nc(Cl)c12
InChIKey: KZFNSFSFTNJMTD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 341.8, ALogP 2.72, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: DYMCPZUMHDKYMJ-VMEZTKJJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1133.4
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCNc1c(NCCCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c(=O)c1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: PULWOOHDWSXOEH-VMEZTKJJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1195.47
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCNC(=O)CCC#CC#CCCC(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LRNZKCQDLCPNFM-MFIZJPQKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1191.44