lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)N4CCN(C5CC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: OQYZIYPFVVFPRU-GDLZYMKVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.382 nM (pChEMBL 9.420000076293945)
Descriptors: MW 527.58, ALogP 1.2, HBA 6, HBD 2, PSA 111.29, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)N4CCN(C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: YXAPCNWNHLUBAY-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.452 nM (pChEMBL 9.350000381469727)
Descriptors: MW 569.66, ALogP 2.37, HBA 6, HBD 2, PSA 111.29, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)N4CCC(N5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: ZMVMRJBXLKMZQH-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.523 nM (pChEMBL 9.279999732971191)
Descriptors: MW 569.66, ALogP 2.37, HBA 6, HBD 2, PSA 111.29, QED 0.42
Compound (SMILES): CCN1CCN(C(=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: FTYGFTJCDYQDIT-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.288 nM (pChEMBL 9.539999961853027)
Descriptors: MW 533.56, ALogP 1.2, HBA 6, HBD 2, PSA 111.29, QED 0.44
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)NC(=O)NC1=O)C2
InChIKey: MTKNYTGDPXYECA-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.437 nM (pChEMBL 9.359999656677246)
Descriptors: MW 493.5, ALogP 0.65, HBA 7, HBD 2, PSA 113.1, QED 0.46
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1=O)C2
InChIKey: YNTFAZSVLXOQTI-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.527 nM (pChEMBL 9.279999732971191)
Descriptors: MW 509.56, ALogP 1.36, HBA 7, HBD 2, PSA 103.87, QED 0.46
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)NC(=O)NC1=O)C2
InChIKey: JGZTVRZGAMHMDD-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.52, ALogP 1.8, HBA 6, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCc5ccc(F)cc5C4)nc3)NC(=O)NC1=O)C2
InChIKey: JXUJWTDWBHFDPM-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 557.56, ALogP 2.51, HBA 6, HBD 2, PSA 103.87, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: UHKRAXVHYITONX-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.313 nM (pChEMBL 9.5)
Descriptors: MW 467.48, ALogP 2.65, HBA 5, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5ccncc5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: RYOVKXCBDJGFCU-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0556 nM (pChEMBL 10.25)
Descriptors: MW 545.56, ALogP 3.11, HBA 7, HBD 3, PSA 133.75, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: DPNXFCNWZPIWBE-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0651 nM (pChEMBL 10.1899995803833)
Descriptors: MW 545.56, ALogP 3.11, HBA 7, HBD 3, PSA 133.75, QED 0.26
Compound (SMILES): CCN1CCN(c2ccc(OC)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1
InChIKey: YJTJUEGLSJUQSI-MGBGTMOVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 594.67, ALogP 2.49, HBA 8, HBD 2, PSA 116.34, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: SRLGLYMFEUVUBS-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0524 nM (pChEMBL 10.279999732971191)
Descriptors: MW 548.56, ALogP 2.45, HBA 8, HBD 3, PSA 138.68, QED 0.26
Compound (SMILES): CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: WUBUATFMXOJTOY-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.259 nM (pChEMBL 9.59000015258789)
Descriptors: MW 519.58, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4OC(C)=O)cc3)NC(=O)NC1=O)C2
InChIKey: AOKGFVFNNCDRIH-MGBGTMOVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 587.59, ALogP 3.33, HBA 8, HBD 2, PSA 139.82, QED 0.2
Compound (SMILES): CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1
InChIKey: BHYQQGWCRAFAQI-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 502.58, ALogP 0.81, HBA 7, HBD 2, PSA 107.11, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cn2)CC1
InChIKey: GSNMAQWJDMMLEX-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.379 nM (pChEMBL 9.420000076293945)
Descriptors: MW 520.57, ALogP 0.95, HBA 7, HBD 2, PSA 107.11, QED 0.43
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: OLTZXHFVBSAVFE-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 569.6, ALogP 1.53, HBA 8, HBD 2, PSA 120, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5nccs5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: DKNBENRYRTUHRN-GDLZYMKVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 556.65, ALogP 2.06, HBA 8, HBD 2, PSA 107.11, QED 0.35
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: WOLQHVZEGNOPMB-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.388 nM (pChEMBL 9.40999984741211)
Descriptors: MW 568.61, ALogP 2.14, HBA 7, HBD 2, PSA 107.11, QED 0.35
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: LQBOVZZQRYSXMM-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 573.67, ALogP 2.87, HBA 6, HBD 2, PSA 94.22, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)CC1
InChIKey: YNHOGVHHPMDFDF-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.652 nM (pChEMBL 9.1899995803833)
Descriptors: MW 537.57, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.43
Compound (SMILES): CCN1CCN(C(C)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: CXXGOKXVDBAGFV-CFLNXXHPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.509 nM (pChEMBL 9.289999961853027)
Descriptors: MW 533.6, ALogP 2.12, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@]1(C#Cc3ccc(CN4CCN(C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: LQBOVZZQRYSXMM-YTTGMZPUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 573.67, ALogP 2.87, HBA 6, HBD 2, PSA 94.22, QED 0.41
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: WRRSXVWQBFKQBS-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0973 nM (pChEMBL 10.010000228881836)
Descriptors: MW 566.55, ALogP 2.59, HBA 8, HBD 3, PSA 138.68, QED 0.25
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4O)c(F)c3)NC(=O)NC1=O)C2
InChIKey: YBOJHJQUOKIBQQ-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0627 nM (pChEMBL 10.199999809265137)
Descriptors: MW 584.54, ALogP 2.73, HBA 8, HBD 3, PSA 138.68, QED 0.24
Compound (SMILES): CCC(=O)Oc1ccc(-c2cnn(C)c2)nc1-c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIKey: APHLZAGMJQWDLY-MGBGTMOVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 604.62, ALogP 3.06, HBA 9, HBD 2, PSA 144.75, QED 0.19
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)C)cc3)NC(=O)NC1=O)C2
InChIKey: YOUPVMZNCSLKQC-UUWRZZSWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.673 nM (pChEMBL 9.170000076293945)
Descriptors: MW 618.65, ALogP 3.3, HBA 9, HBD 2, PSA 144.75, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIKey: JXDSXUFGGQKQNQ-PGUFJCEWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.699 nM (pChEMBL 9.15999984741211)
Descriptors: MW 632.68, ALogP 3.69, HBA 9, HBD 2, PSA 144.75, QED 0.19
Compound (SMILES): CCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3)n2)CC1
InChIKey: ZPAIQTBIQOULME-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 582.64, ALogP 2.62, HBA 7, HBD 2, PSA 107.11, QED 0.34
Compound (SMILES): CCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3F)n2)CC1
InChIKey: HUPOKPFSIDAEKF-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 600.63, ALogP 2.76, HBA 7, HBD 2, PSA 107.11, QED 0.33
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)cc3)NC(=O)NC1=O)C2
InChIKey: FHWXPSSHZKKOPF-PSXMRANNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.835 nM (pChEMBL 9.079999923706055)
Descriptors: MW 636.73, ALogP 3.94, HBA 7, HBD 2, PSA 107.11, QED 0.31
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)c(F)c3)NC(=O)NC1=O)C2
InChIKey: KFGIOORFNFXPJQ-PSXMRANNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 654.72, ALogP 4.08, HBA 7, HBD 2, PSA 107.11, QED 0.31
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)cc3)NC(=O)NC1=O)C2
InChIKey: ZNTGPYZFJXZCSM-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.512 nM (pChEMBL 9.289999961853027)
Descriptors: MW 555.57, ALogP 2.32, HBA 7, HBD 2, PSA 113.1, QED 0.37
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)n4)c(F)c3)NC(=O)NC1=O)C2
InChIKey: QQEIDFSHQUMVQD-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.429 nM (pChEMBL 9.369999885559082)
Descriptors: MW 573.56, ALogP 2.46, HBA 7, HBD 2, PSA 113.1, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(N4CCSCC4)n3)NC(=O)NC1=O)C2
InChIKey: HROBHOUPYNGDEP-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.55, ALogP 1.23, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)NC(=O)NC1=O)C2
InChIKey: OMFGJZSSAVCFIY-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 553.64, ALogP 2.9, HBA 7, HBD 2, PSA 103.87, QED 0.37
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCSCC5)n4)cc3)NC(=O)NC1=O)C2
InChIKey: MUUPTMXNJJHPHO-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 571.63, ALogP 3.04, HBA 7, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(-c5cccc(N6CCSCC6)n5)cc4)cc3)NC(=O)NC1=O)C2
InChIKey: RBQNSPKXDVILSH-PSXMRANNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 629.74, ALogP 4.56, HBA 7, HBD 2, PSA 103.87, QED 0.24
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: YRQXTHXMHPBGAB-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0781 nM (pChEMBL 10.109999656677246)
Descriptors: MW 563.55, ALogP 3.25, HBA 7, HBD 3, PSA 133.75, QED 0.25
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)c(F)c3)NC(=O)NC1=O)C2
InChIKey: XTIYAPBWPWJQGE-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 581.54, ALogP 3.39, HBA 7, HBD 3, PSA 133.75, QED 0.24
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(N5CCC(=O)CC5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: SSCTWNVPCAPXGN-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0826 nM (pChEMBL 10.079999923706055)
Descriptors: MW 583.58, ALogP 2.36, HBA 8, HBD 3, PSA 141.17, QED 0.31
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)NC(=O)NC1=O)C2
InChIKey: RYRXXMRCLBFLHQ-PGUFJCEWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 668.66, ALogP 3.97, HBA 9, HBD 2, PSA 144.75, QED 0.18
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2
InChIKey: CSONHTMNMXKJEM-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.0762 nM (pChEMBL 10.119999885559082)
Descriptors: MW 552.59, ALogP 3.29, HBA 7, HBD 2, PSA 126.93, QED 0.28
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2
InChIKey: ALKCSYJSICCJCM-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 486.46, ALogP 2.19, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4C)nc3)NC(=O)NC1=O)C2
InChIKey: UGQOIMPGEOZSRC-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 467.49, ALogP 2.05, HBA 6, HBD 2, PSA 113.52, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4OC)nc3)NC(=O)NC1=O)C2
InChIKey: ACLBCFXZZJRMKL-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 483.48, ALogP 1.75, HBA 7, HBD 2, PSA 122.75, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(CNS(C)(=O)=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: RAOTUDZYHGTWDV-DCWQJPKNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.338 nM (pChEMBL 9.470000267028809)
Descriptors: MW 580.58, ALogP -1.14, HBA 8, HBD 5, PSA 192.11, QED 0.2
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)cc3)NC(=O)NC1=O)C2
InChIKey: GFNBETLJKGCEAJ-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 526.55, ALogP 1.15, HBA 7, HBD 3, PSA 134.66, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cnc(CCNC(C)=O)c4)nc3)NC(=O)NC1=O)C2
InChIKey: RCABBFQFVTXYOF-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 527.54, ALogP 0.54, HBA 8, HBD 3, PSA 147.55, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4=NCCN4)c(C)c3)NC(=O)NC1=O)C2
InChIKey: MGIPMELJIIROIN-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 457.49, ALogP 0.94, HBA 6, HBD 3, PSA 112.13, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: DGFLUWCVPLUGKX-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 459.46, ALogP 0.81, HBA 5, HBD 3, PSA 120.08, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4ccnc4)cc3)NC(=O)NC1=O)C2
InChIKey: VLHCVRXTEYYSJY-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 441.45, ALogP 1.47, HBA 6, HBD 2, PSA 105.56, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cncn4)cc3)NC(=O)NC1=O)C2
InChIKey: OMAZILQNKVQPEO-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 442.44, ALogP 0.86, HBA 7, HBD 2, PSA 118.45, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(C)c4O)nc3)NC(=O)NC1=O)C2
InChIKey: BKKNBCQLEKOTQY-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 482.5, ALogP 2.36, HBA 6, HBD 3, PSA 120.86, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(C)[nH]c4=O)nc3)NC(=O)NC1=O)C2
InChIKey: LLYJCPKPOUWCMM-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 483.48, ALogP 1.34, HBA 6, HBD 3, PSA 133.49, QED 0.38
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)c(F)c3)NC(=O)NC1=O)C2
InChIKey: ZOGUQILNEUWWNL-WUBHUQEYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 523.45, ALogP 0.61, HBA 6, HBD 4, PSA 145.94, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4c(N)n[nH]c4C)cc3)NC(=O)NC1=O)C2
InChIKey: PPORCIFWDHCTSP-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 470.49, ALogP 1.56, HBA 6, HBD 4, PSA 142.44, QED 0.34
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)C3(CC4)NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: KKMDEELQLJYHQZ-DCWQJPKNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 517.47, ALogP 0.4, HBA 6, HBD 4, PSA 145.94, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(NCCN5CCOCC5)c(=O)c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: WNZOADFTOPLTQV-WJOKGBTCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 598.62, ALogP 0.36, HBA 10, HBD 4, PSA 158.41, QED 0.15
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(NCCN(C)C)c(=O)c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: NPJFEKTVEKKYHY-GDLZYMKVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 556.58, ALogP 0.59, HBA 9, HBD 4, PSA 149.18, QED 0.17
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(Nc4c(N)c(=O)c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: RWJZICCJTSQJFD-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 485.46, ALogP 0.2, HBA 8, HBD 4, PSA 159.93, QED 0.23
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCNC[C@@H]4C)c(F)c3)NC(=O)NC1=O)C2
InChIKey: AYHQPKVQZYDVMT-VYTXOHQDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 552.54, ALogP 1.62, HBA 8, HBD 3, PSA 132.44, QED 0.28
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(F)c3)NC(=O)NC1=O)C2
InChIKey: OVFYIUKIFLOISO-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 412.35, ALogP 0.95, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)[C@@H](C)C1
InChIKey: OCBISIUSASRRNI-HMKWYMSDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 580.59, ALogP 2.35, HBA 8, HBD 2, PSA 123.65, QED 0.29
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)cnc3Cl)NC(=O)NC1=O)C2
InChIKey: AOMGOKVXKMSVSB-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 446.8, ALogP 1.61, HBA 5, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C#N)CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: UKTPYPTWWZETGI-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 515.55, ALogP 1.91, HBA 6, HBD 2, PSA 114.77, QED 0.48
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C(N)=O)CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: DLTQLMLJNKCBBV-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 533.56, ALogP 0.87, HBA 6, HBD 3, PSA 134.07, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(Cl)c4O)nc3)NC(=O)NC1=O)C2
InChIKey: ZANPSDXWLYKCQF-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 502.91, ALogP 2.7, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccc(F)cc4O)nc3)NC(=O)NC1=O)C2
InChIKey: OYSREZWFLMTDOM-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.46, ALogP 2.19, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)NC5(CC5)C4=O)c(F)c3)NC(=O)NC1=O)C2
InChIKey: LYGXFMJLULPLBO-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 535.46, ALogP 1.15, HBA 6, HBD 3, PSA 137.15, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccc4c3CCC43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: HQGDNERWBAPNFB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): CCN1CCN(C(=O)C2CC(=O)N(c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)C2)CC1
InChIKey: PMXSSNJPHGKQIW-CXMIBLNGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 598.66, ALogP 0.8, HBA 7, HBD 2, PSA 131.6, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4n[nH]c(=O)n4C4CCN(C)CC4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: ZFULWCJCMWQZEQ-GDLZYMKVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 586.61, ALogP 0.5, HBA 10, HBD 3, PSA 163.78, QED 0.28
Compound (SMILES): CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: HEFRSJYQVAKNAZ-WPNNEGNSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 598.66, ALogP 0.94, HBA 7, HBD 2, PSA 131.6, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIKey: YXXWEEAKJZRXJL-GJQLDDCUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 541.56, ALogP 1.05, HBA 6, HBD 3, PSA 137.15, QED 0.37
Compound (SMILES): CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: HPEOJGLCIZIGJQ-CXMIBLNGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 616.65, ALogP 1.08, HBA 7, HBD 2, PSA 131.6, QED 0.37
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIKey: IACOVDKKTCMMGQ-NORZDRCHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 559.55, ALogP 1.19, HBA 6, HBD 3, PSA 137.15, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: GLMVHKDHYPQGMA-LDCRUHPQSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 584.63, ALogP 0.55, HBA 7, HBD 2, PSA 131.6, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4(C(=O)O)C(C)(C)O)nc3)NC(=O)NC1=O)C2
InChIKey: NFTZFUZHJUXHQR-QXPUDEPPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 561.55, ALogP 0.4, HBA 8, HBD 4, PSA 178.47, QED 0.29
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIKey: VEBZJOJBQZPEIO-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 534.55, ALogP 1.1, HBA 7, HBD 3, PSA 132.97, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIKey: OMKVYAUUSVBLPP-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 516.56, ALogP 0.96, HBA 7, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(NC(=O)C4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: RHFKYNSMBHVYRH-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 515.57, ALogP 1.56, HBA 6, HBD 3, PSA 120.08, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCN(C)CC4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: LSNWVSIFUCSPGI-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.56, ALogP 0.07, HBA 8, HBD 2, PSA 133.41, QED 0.41
Compound (SMILES): CCN1CCN(C(=O)c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1
InChIKey: HTRUIAPEJOFNMQ-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 546.58, ALogP 0.46, HBA 8, HBD 2, PSA 133.41, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCNCC4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: JHEFYCSEQOCCCA-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 518.53, ALogP -0.27, HBA 8, HBD 3, PSA 142.2, QED 0.36
Compound (SMILES): CCNc1nnc(-c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)o1
InChIKey: ZBHVIEDBNRUBOM-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 517.5, ALogP 1.17, HBA 10, HBD 3, PSA 160.81, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cn[nH]c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: LZYIDYXVYYUPQS-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.43, ALogP 0.15, HBA 7, HBD 3, PSA 138.42, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c(C)n[nH]c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: QPHZEBMMVJBDRZ-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 472.46, ALogP 0.46, HBA 7, HBD 3, PSA 138.42, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c(-c5cccnc5)n[nH]c4=O)cc3)NC(=O)NC1=O)C2
InChIKey: MDQWZWSMKPNPNC-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 535.52, ALogP 1.22, HBA 8, HBD 3, PSA 151.31, QED 0.26
Compound (SMILES): CCN1CCN(C(=O)C2CCC(=O)N2c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1
InChIKey: RKRZFMWPVKNRPF-AJLMHGPESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 629.67, ALogP 0.34, HBA 9, HBD 2, PSA 153.72, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C=O)NC(=O)NC1=O)C2
InChIKey: CEYGEGGSWNVPPZ-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 403.39, ALogP 1.09, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nnc(N)o4)cc3)NC(=O)NC1=O)C2
InChIKey: VUPOFUMNCVYNKF-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 458.43, ALogP 0.91, HBA 8, HBD 3, PSA 152.68, QED 0.39
Compound (SMILES): CCNc1nnc(-c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)o1
InChIKey: QIIFEWKYNUTMQJ-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 486.49, ALogP 1.76, HBA 8, HBD 3, PSA 138.69, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N)ccc3O)NC(=O)NC1=O)C2
InChIKey: FMOVYXGCLYORLQ-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 407.39, ALogP -0.04, HBA 7, HBD 4, PSA 146.88, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cccc(O)c4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: MGXAFBGHCJUHMC-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 498.5, ALogP 2.06, HBA 7, HBD 3, PSA 130.09, QED 0.36
Compound (SMILES): CCN1CCN(/C(=N/O)c2cnc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1
InChIKey: XWBPFOWMRFEXOS-BQUQIILOSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 561.6, ALogP 0.46, HBA 9, HBD 3, PSA 148.93, QED 0.11
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(C(N=O)N4CCN(c5cnccn5)CC4)cc3OC)NC(=O)NC1=O)C2
InChIKey: YBXAPBCXGHVKOC-NPRFROTHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 611.62, ALogP 1.06, HBA 12, HBD 2, PSA 171.55, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@@H](O)CC4=O)ccc3OC)NC(=O)NC1=O)C2
InChIKey: RRQAZVHTWDKNLU-ODCWNRFASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.688 nM (pChEMBL 9.15999984741211)
Descriptors: MW 505.49, ALogP -0.22, HBA 8, HBD 3, PSA 150.4, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cccc(C#N)c4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: BIFMNKIXPZCDHB-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.51, ALogP 2.22, HBA 7, HBD 2, PSA 133.65, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@H]4CO)ccc3OC)NC(=O)NC1=O)C2
InChIKey: CWPBQRYUCKYTPW-YHAMSUFESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 519.51, ALogP 0.17, HBA 8, HBD 3, PSA 150.4, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@H](O)CC4=O)ccc3OC)NC(=O)NC1=O)C2
InChIKey: RRQAZVHTWDKNLU-SGANQWHYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 505.49, ALogP -0.22, HBA 8, HBD 3, PSA 150.4, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CCC4C)ccc3OC)NC(=O)NC1=O)C2
InChIKey: MRABGDUHHKEVMA-LYGOMILNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 503.52, ALogP 1.2, HBA 7, HBD 2, PSA 130.17, QED 0.46
Compound (SMILES): COCCN1CCN(c2ccc(OC)c(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)n2)CC1
InChIKey: ACOGEAXTLFMFSL-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 548.6, ALogP 0.45, HBA 9, HBD 2, PSA 125.57, QED 0.36
Compound (SMILES): COc1ccc(N2CCC2=O)nc1C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O
InChIKey: NBQYXQTUXNEFTJ-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.426 nM (pChEMBL 9.369999885559082)
Descriptors: MW 493.45, ALogP 0.56, HBA 7, HBD 2, PSA 130.17, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4)nc3)NC(=O)NC1=O)C2
InChIKey: LZGXRCVRZKUPAC-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 459.51, ALogP 1.67, HBA 6, HBD 2, PSA 103.87, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cnc(N(C)C)nc4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: YVPQHHKFAHQQFY-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 527.54, ALogP 1.21, HBA 9, HBD 2, PSA 138.88, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(N5CCNCC5)nc4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: LQDVPSDWUMXYTM-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 567.61, ALogP 1.16, HBA 9, HBD 3, PSA 138.02, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: BXMUWDBSIJWNKS-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 601.64, ALogP 1.79, HBA 8, HBD 3, PSA 156.03, QED 0.26
Compound (SMILES): CCNc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: SDUDMAPRMADPLY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 518.48, ALogP 3.24, HBA 8, HBD 2, PSA 132.05, QED 0.22
Compound (SMILES): CNc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: HEATVIMHGYUWFV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 504.45, ALogP 2.85, HBA 8, HBD 2, PSA 132.05, QED 0.23
Compound (SMILES): CC(C)Nc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: PYUDELTZMSXYCZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.51, ALogP 3.63, HBA 8, HBD 2, PSA 132.05, QED 0.21
Compound (SMILES): CNc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: YXMJKGVPOKCUAP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.44, ALogP 2.34, HBA 7, HBD 2, PSA 101.8, QED 0.44
Compound (SMILES): CN1CC(Nc2ncnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1
InChIKey: YXDAHVKJOFQJQJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.52, ALogP 2.02, HBA 8, HBD 2, PSA 105.04, QED 0.38
Compound (SMILES): CN(CCc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: ULGQPQHWEXXDRW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 564.6, ALogP 3.97, HBA 7, HBD 1, PSA 93.01, QED 0.29
Compound (SMILES): CN(C)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: SMNSRPNILSWALQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.47, ALogP 2.36, HBA 7, HBD 1, PSA 93.01, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIKey: HDMPYQVIOQVMFP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.57, ALogP 3.93, HBA 7, HBD 1, PSA 93.01, QED 0.31
Compound (SMILES): O=C(NCC#Cc1ccc2ncnc(NCCc3ccco3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: OMUUQSLWAGKZSU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 540.53, ALogP 3.54, HBA 8, HBD 2, PSA 114.94, QED 0.29
Compound (SMILES): O=C(NCC#Cc1ccc2ncnc(NCCc3ccccn3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIKey: HEPVYCHETVRVCC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Kinase Assay: The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 551.56, ALogP 3.34, HBA 8, HBD 2, PSA 114.69, QED 0.28