lovingscience/chembl-v37-raw-activities huggingface dataset:
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-AKJBCIBTSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
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#Cc3ccc(N(c4cccnc4)C4CCNCC4)nc3)NC(=O)NC1=O)C2
InChIKey: MMXWWFALWYCHLP-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 551.61, ALogP 1.96, HBA 8, HBD 3, PSA 128.79, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)NC(=O)NC1=O)C2
InChIKey: ZSQVLSURZLUYJB-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 519.56, ALogP 3.12, HBA 4, HBD 4, PSA 119.32, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCN)cc3)NC(=O)NC1=O)C2
InChIKey: DFGZUKURUZBFCF-HSZRJFAPSA-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 418.45, ALogP 0.78, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(NCc4nccc(=O)[nH]4)cc3OC)NC(=O)NC1=O)C2
InChIKey: JRFQESPJRPNADM-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 529.51, ALogP 0.38, HBA 9, HBD 4, PSA 167.64, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4CCN(c5ccncc5)CC4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: CYDOZHIVEFAYQX-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 567.61, ALogP 1.41, HBA 9, HBD 2, PSA 129.23, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(N)nc4)c3)NC(=O)NC1=O)C2
InChIKey: KJPILHRRGVCLOD-RUZDIDTESA-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 468.47, ALogP 1.32, HBA 7, HBD 3, PSA 139.54, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4cn[nH]c4)c3)NC(=O)NC1=O)C2
InChIKey: GNXUVQQPJKTEIJ-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 442.44, ALogP 1.07, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(C(N)=O)cc4)c3)NC(=O)NC1=O)C2
InChIKey: BGNBWOMBZYXIEI-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 495.5, ALogP 1.44, HBA 6, HBD 3, PSA 143.72, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(N)nc3N)NC(=O)NC1=O)C2
InChIKey: IMPRTVZADIUKIF-LJQANCHMSA-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 407.39, ALogP -0.76, HBA 8, HBD 4, PSA 165.56, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(N4CCC(=O)CC4)nc3N)NC(=O)NC1=O)C2
InChIKey: DFXMAMHUUYRAGG-XMMPIXPASA-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 489.49, ALogP -0.18, HBA 9, HBD 3, PSA 159.85, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC(=O)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: OHIKFHUFYCONMB-RUZDIDTESA-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 473.49, ALogP 0.85, HBA 7, HBD 2, PSA 120.94, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(C(N)=O)o4)c3)NC(=O)NC1=O)C2
InChIKey: GDGLTZNCEUOVQE-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 485.46, ALogP 1.03, HBA 7, HBD 3, PSA 156.86, QED 0.36
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: VBUPEIGDURMZFH-DCWQJPKNSA-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 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(C4(CN)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: JVMVFKOFVVLBAY-IKOFQBKESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 502.49, ALogP -0.73, HBA 7, HBD 5, PSA 171.96, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(CN5Cc6cc(O)ccc6C5=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: QZZSRKCVQGTWFI-KWRHIPAJSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 634.61, ALogP 0.68, HBA 8, HBD 5, PSA 186.48, QED 0.19
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: BIGYRHJUKPILKR-KKLWWLSJSA-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 648.63, ALogP 0.98, HBA 8, HBD 4, PSA 175.48, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: JVMVFKOFVVLBAY-JWQCQUIFSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 502.49, ALogP -0.73, HBA 7, HBD 5, PSA 171.96, QED 0.26
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4ccccc4c3CO)NC(=O)NC1=O)C2
InChIKey: FGJZSWDGDSXICO-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 456.46, ALogP 1.32, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C(N)=O)ccc3C)NC(=O)NC1=O)C2
InChIKey: GKEDTIQTQJSZAC-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 432.44, ALogP 0.69, HBA 5, HBD 3, PSA 130.83, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCNC(=O)C(F)(F)F)s3)NC(=O)NC1=O)C2
InChIKey: RPJWGBJYXNRHKM-JOCHJYFZSA-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 520.49, ALogP 1.56, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4=NCCN4)cc3)NC(=O)NC1=O)C2
InChIKey: DCLSJRWOCDHCHG-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 443.46, ALogP 0.63, HBA 6, HBD 3, PSA 112.13, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nnc[nH]4)cc3OC)NC(=O)NC1=O)C2
InChIKey: RSAOCRFROSNMIB-XMMPIXPASA-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 472.46, ALogP 1.07, HBA 7, HBD 3, PSA 138.54, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)NO)cc3OC)NC(=O)NC1=O)C2
InChIKey: JYXSGJWAMNTPRG-HSZRJFAPSA-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 464.43, ALogP 0.41, HBA 7, HBD 4, PSA 146.3, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4ccnc4)cc3OC)NC(=O)NC1=O)C2
InChIKey: FEZUQXUOGDZSQE-RUZDIDTESA-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 471.47, ALogP 1.48, HBA 7, HBD 2, PSA 114.79, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Br)ccc3O)NC(=O)NC1=O)C2
InChIKey: QTTNAAKOASFNFL-OAQYLSRUSA-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 470.28, ALogP 1.75, HBA 5, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(OC)nc3OC)NC(=O)NC1=O)C2
InChIKey: GUOOARDVBFVSBV-JOCHJYFZSA-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 436.42, ALogP 0.69, HBA 7, HBD 2, PSA 119.09, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(C)[nH]c3=O)NC(=O)NC1=O)C2
InChIKey: NTDXUGWDNZPVGF-HXUWFJFHSA-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 407.39, ALogP -0.33, HBA 6, HBD 3, PSA 133.49, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(C)ncc(C(=O)O)c3O)NC(=O)NC1=O)C2
InChIKey: VZVTWRJKICLKJI-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 450.41, ALogP 0.39, HBA 7, HBD 4, PSA 158.16, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4csc(N)n4)c3)NC(=O)NC1=O)C2
InChIKey: HSKNVWDOYYTFOJ-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 474.5, ALogP 1.38, HBA 8, HBD 3, PSA 139.54, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cc[nH]n4)nc3)NC(=O)NC1=O)C2
InChIKey: PNNBPQPPTLUIHB-HSZRJFAPSA-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 442.44, ALogP 1.07, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4cc[nH]n4)c3)NC(=O)NC1=O)C2
InChIKey: HJEQYNGQEIKJKU-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 442.44, ALogP 1.07, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)n[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: JPSFKRZRXRUYJN-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 430.42, ALogP 0.74, HBA 6, HBD 4, PSA 142.44, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]nc(N)c4c3)NC(=O)NC1=O)C2
InChIKey: IPVXJEWAHXFHHP-JOCHJYFZSA-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 430.42, ALogP 0.74, HBA 6, HBD 4, PSA 142.44, QED 0.36
Compound (SMILES): CCN1CCN(c2n[nH]c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc23)CC1
InChIKey: LMYBJFMAZJIUKQ-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.754 nM (pChEMBL 9.119999885559082)
Descriptors: MW 527.59, ALogP 1.3, HBA 7, HBD 3, PSA 122.9, QED 0.34
Compound (SMILES): CCN1CCN(c2n[nH]c3cc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)ccc23)CC1
InChIKey: ZLMBQXBPWAMCGZ-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 527.59, ALogP 1.3, HBA 7, HBD 3, PSA 122.9, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NS(C)(=O)=O)c3)NC(=O)NC1=O)C2
InChIKey: LQQYSWQPHNJQBF-OAQYLSRUSA-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 469.48, ALogP 0.05, HBA 7, HBD 3, PSA 146.8, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NS(=O)(=O)C(C)C)c3)NC(=O)NC1=O)C2
InChIKey: ZSDMHFFHFDSYQU-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 497.53, ALogP 0.83, HBA 7, HBD 3, PSA 146.8, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(C)=O)c3)NC(=O)NC1=O)C2
InChIKey: XKXVGWOVIODBRL-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.42, ALogP 0.63, HBA 6, HBD 3, PSA 129.73, QED 0.48
Compound (SMILES): CCOC(=O)Nc1cncc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)c1
InChIKey: FQFIEDYMVAVRHW-HSZRJFAPSA-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 463.45, ALogP 1.24, HBA 7, HBD 3, PSA 138.96, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c[nH]c4nc(=O)oc-4c3)NC(=O)NC1=O)C2
InChIKey: WZLNARRACXABPD-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 433.38, ALogP 0.06, HBA 7, HBD 3, PSA 146.63, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)c4ccc(F)cc4)cc3)NC(=O)NC1=O)C2
InChIKey: UFSWRYZRPXSFGW-ITCMONMYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 512.5, ALogP 3.28, HBA 6, HBD 2, PSA 117.17, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)C4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: WETKCAYYSUZHAX-ITCMONMYSA-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 515.57, ALogP 2.43, HBA 7, HBD 2, PSA 120.41, QED 0.35
Compound (SMILES): COc1ccc2c(c1Cl)C(=O)N(CC1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: HUYCTIMCXRMSCV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 410.82, ALogP 1.33, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(Cl)cnc3N)NC(=O)NC1=O)C2
InChIKey: VEGCFYBYHUBMBE-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.83, ALogP 0.91, HBA 6, HBD 3, PSA 126.65, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccnc(SC)n3)NC(=O)NC1=O)C2
InChIKey: QLFVYQZANSTHDO-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.467 nM (pChEMBL 9.329999923706055)
Descriptors: MW 423.45, ALogP 0.79, HBA 7, HBD 2, PSA 113.52, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccnc(SC)n3)NC(=O)NC1=O)C2
InChIKey: QLFVYQZANSTHDO-FQEVSTJZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.317 nM (pChEMBL 9.5)
Descriptors: MW 423.45, ALogP 0.79, HBA 7, HBD 2, PSA 113.52, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)c(C(O)(O)C(F)(F)F)c3)NC(=O)NC1=O)C2
InChIKey: KADOKZCMNMHBTR-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.371 nM (pChEMBL 9.430000305175781)
Descriptors: MW 507.4, ALogP 1.12, HBA 6, HBD 4, PSA 128.2, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(O)(O)C(F)(F)F)cc3)NC(=O)NC1=O)C2
InChIKey: XKHWVHRDDPYEIL-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 489.41, ALogP 0.98, HBA 6, HBD 4, PSA 128.2, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4noc(C)n4)cc3)NC(=O)NC1=O)C2
InChIKey: NIFYSIPRCAERMK-XMMPIXPASA-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 457.45, ALogP 1.64, HBA 7, HBD 2, PSA 126.66, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4noc(C(N)=O)n4)c3)NC(=O)NC1=O)C2
InChIKey: VYWJLZPDNVYLSL-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.314 nM (pChEMBL 9.5)
Descriptors: MW 487.43, ALogP -0.18, HBA 9, HBD 3, PSA 182.64, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(C(=O)NN)c3)NC(=O)NC1=O)C2
InChIKey: ZMXYWILPEQWXIY-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.534 nM (pChEMBL 9.270000457763672)
Descriptors: MW 434.41, ALogP -0.72, HBA 7, HBD 4, PSA 155.75, QED 0.16
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cncc(C(=O)NN)c3)NC(=O)NC1=O)C2
InChIKey: ZMXYWILPEQWXIY-NRFANRHFSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 434.41, ALogP -0.72, HBA 7, HBD 4, PSA 155.75, QED 0.16
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)NS(C)(=O)=O)nc3)NC(=O)NC1=O)C2
InChIKey: MKBKLAKFLDPFNW-QFIPXVFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.49, ALogP -0.63, HBA 8, HBD 3, PSA 163.87, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=O)NS(C)(=O)=O)nc3)NC(=O)NC1=O)C2
InChIKey: MKBKLAKFLDPFNW-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 497.49, ALogP -0.63, HBA 8, HBD 3, PSA 163.87, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc(N)c(C(=O)O)c3)NC(=O)NC1=O)C2
InChIKey: GOXFEWXSLQJDRY-NRFANRHFSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.4, ALogP -0.04, HBA 7, HBD 4, PSA 163.95, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc(N)c(C(=O)NS(C)(=O)=O)c3)NC(=O)NC1=O)C2
InChIKey: LFPJYNKSPCTMQA-JOCHJYFZSA-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 512.5, ALogP -1.05, HBA 9, HBD 4, PSA 189.89, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)O)s3)NC(=O)NC1=O)C2
InChIKey: OAMXMFDXINASMJ-FQEVSTJZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.42, ALogP 1.04, HBA 6, HBD 3, PSA 125.04, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C5CCC5)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: VLYULZSNSXSWHO-QXPUDEPPSA-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 527.54, ALogP 1.12, HBA 6, HBD 4, PSA 145.94, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)s3)NC(=O)NC1=O)C2
InChIKey: WTCHSDSKRMUMDD-OZAIVSQSSA-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 493.5, ALogP 0.4, HBA 7, HBD 4, PSA 145.94, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(C4(C)NC(=O)NC4=O)c3)NC(=O)NC1=O)C2
InChIKey: HAGMXLJFRPRPEB-OZAIVSQSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 493.5, ALogP 0.4, HBA 7, HBD 4, PSA 145.94, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc(C5(C)NC(=O)NC5=O)cc4c3)NC(=O)NC1=O)C2
InChIKey: AXMVMINLDAIJSJ-SSYAZFEXSA-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 527.49, ALogP 1.08, HBA 7, HBD 4, PSA 159.08, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc(C5(C)NC(=O)NC5=O)c(C)c4c3)NC(=O)NC1=O)C2
InChIKey: YJQZOBOIFSLTNH-PLYLYKGUSA-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 541.52, ALogP 1.39, HBA 7, HBD 4, PSA 159.08, QED 0.29
Compound (SMILES): CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: VDOWSKDQCMQOCN-ITCMONMYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 530.59, ALogP 1.68, HBA 8, HBD 2, PSA 123.65, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCSCC4)cc3)NC(=O)NC1=O)C2
InChIKey: QKXVYRQVCUTSOJ-ZWAGFTRDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 519.58, ALogP 2.09, HBA 8, HBD 2, PSA 120.41, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: GHICPYYNSUEXJC-IBMMVDHNSA-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 530.59, ALogP 1.05, HBA 7, HBD 3, PSA 126.81, QED 0.13
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCC4)cc3)NC(=O)NC1=O)C2
InChIKey: XVSOIEREWFSDJJ-DBTLDAOKSA-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 473.49, ALogP 1.12, HBA 6, HBD 3, PSA 123.57, QED 0.15
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(N=O)N4CCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIKey: LWEWMTRXAFDNSH-IQHZPMLTSA-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 516.56, ALogP 1.29, HBA 8, HBD 2, PSA 123.65, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(N=O)N4CCOCC4)c3)NC(=O)NC1=O)C2
InChIKey: QDRLGYPSQXQAKG-ZWAGFTRDSA-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 503.52, ALogP 1.38, HBA 8, HBD 2, PSA 129.64, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C5CC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: YUGMBDCSAGEZFY-SNSSHHSLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 542.6, ALogP 1.83, HBA 8, HBD 2, PSA 123.65, QED 0.31
Compound (SMILES): CCN1CCN(C(N=O)c2cncc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c2)CC1
InChIKey: WBNUPTOIIQAHFH-IQHZPMLTSA-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 531.57, ALogP 1.08, HBA 9, HBD 2, PSA 136.54, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(C(N=O)N4CCCN(C)CC4)c3)NC(=O)NC1=O)C2
InChIKey: QDUZJQJFIIPLHV-IQHZPMLTSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 531.57, ALogP 1.08, HBA 9, HBD 2, PSA 136.54, QED 0.32
Compound (SMILES): CCCCN1CCN(/C(=N/O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: HORFJXMNDRUASC-SIJZPPASSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 558.64, ALogP 1.83, HBA 7, HBD 3, PSA 126.81, QED 0.12
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: HFEYUSKLTLXTLZ-VCHQGTEKSA-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 584.68, ALogP 3, HBA 8, HBD 2, PSA 123.65, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C5CCCCCC5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: LKAXKNIZWUKZSQ-FYEOKJGGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 598.7, ALogP 3.39, HBA 8, HBD 2, PSA 123.65, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(c5ccccc5)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: NAISYEGRZYFSNR-VCHQGTEKSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 578.63, ALogP 2.87, HBA 8, HBD 2, PSA 123.65, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)C(C)Oc3cccnc3-4)NC(=O)NC1=O)C2
InChIKey: AVFGPILHNKXGGS-GMTYSHBUSA-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 494.51, ALogP 2.8, HBA 6, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): CCN1CCN(C(CO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: ANMLNJVXFBSDMU-SNSSHHSLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 531.61, ALogP 0.95, HBA 7, HBD 3, PSA 114.45, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCCN(C(C)C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: QNZRTJWRJTWXMA-OABVPOGTSA-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 558.64, ALogP 1.83, HBA 7, HBD 3, PSA 126.81, QED 0.13
Compound (SMILES): CO/N=C(\c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCOCC1
InChIKey: OXTWJLIPMPPOKM-XIYZBIRNSA-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 517.54, ALogP 0.92, HBA 7, HBD 2, PSA 121.8, QED 0.2
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C/N=N/c4ccccc4)cc3)NC(=O)NC1=O)C2
InChIKey: RQOBCIHEMUBWEK-KFTJTTPMSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.986 nM (pChEMBL 9.010000228881836)
Descriptors: MW 493.52, ALogP 3.56, HBA 6, HBD 2, PSA 112.46, QED 0.31
Compound (SMILES): CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1
InChIKey: CQYNQICIXCKTTL-JGCGQSQUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 580.65, ALogP 2.19, HBA 8, HBD 3, PSA 127.34, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCOCC4)cc3)NC(=O)NC1=O)C2
InChIKey: DGLDMCXCWYWOML-ZWAGFTRDSA-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 503.52, ALogP 1.38, HBA 8, HBD 2, PSA 129.64, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCCC4)cc3)NC(=O)NC1=O)C2
InChIKey: LPJFJIGXLATALL-ZWAGFTRDSA-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 487.52, ALogP 2.14, HBA 7, HBD 2, PSA 120.41, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: IAGJLIHQBHYLPL-IQHZPMLTSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 516.56, ALogP 1.29, HBA 8, HBD 2, PSA 123.65, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCC(=O)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: PHONOUNKMXTVTN-IQHZPMLTSA-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 515.53, ALogP 1.71, HBA 8, HBD 2, PSA 137.48, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCCCC4)cc3)NC(=O)NC1=O)C2
InChIKey: ABHVVLUTNCKKEX-IQHZPMLTSA-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 501.54, ALogP 2.53, HBA 7, HBD 2, PSA 120.41, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C)CC4)s3)NC(=O)NC1=O)C2
InChIKey: PTJFEZGVOZFPNY-UIDYPRJRSA-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 522.59, ALogP 1.35, HBA 9, HBD 2, PSA 123.65, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCOCC4)s3)NC(=O)NC1=O)C2
InChIKey: ZCQRHPCSSGONHI-PIFIWZBESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 509.54, ALogP 1.44, HBA 9, HBD 2, PSA 129.64, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: KCIXKFMCBFMZMS-ZWAGFTRDSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 517.55, ALogP 0.69, HBA 9, HBD 2, PSA 136.54, QED 0.32
Compound (SMILES): CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1
InChIKey: NBZMNVFAMQINFG-IQHZPMLTSA-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 531.57, ALogP 1.08, HBA 9, HBD 2, PSA 136.54, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)cc3C)NC(=O)NC1=O)C2
InChIKey: JBWLKPFUUULOFZ-FXDYGKIASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 501.5, ALogP 0.64, HBA 6, HBD 4, PSA 145.94, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=S)cc3)NC(=O)NC1=O)C2
InChIKey: RPPIDNCOXVAYRI-WUBHUQEYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 503.54, ALogP 1.14, HBA 6, HBD 4, PSA 128.87, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H]4CCC(=O)N4)cc3)NC(=O)NC1=O)C2
InChIKey: AICXQOYNUNAFIC-CJFMBICVSA-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 458.47, ALogP 1.23, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C(N)=O)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: FLWYCQFWAYXXPS-RUZDIDTESA-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 458.47, ALogP 0.8, HBA 5, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): CNC(=O)C1(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: UQNOVEOWSWDNDF-AREMUKBSSA-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 472.5, ALogP 1.06, HBA 5, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)(C)C(N)=O)cc3)NC(=O)NC1=O)C2
InChIKey: KUHNQPGNDPIRJW-RUZDIDTESA-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 460.49, ALogP 1.04, HBA 5, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cnn(C)c3)NC(=O)NC1=O)C2
InChIKey: ILXWMFLAZLGKIG-XMMPIXPASA-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 456.46, ALogP 1.08, HBA 7, HBD 2, PSA 118.45, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3c(C)nn(C)c3C)NC(=O)NC1=O)C2
InChIKey: ULNKKOHSJWPQBH-AREMUKBSSA-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 484.52, ALogP 1.69, HBA 7, HBD 2, PSA 118.45, QED 0.43
Compound (SMILES): C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O
InChIKey: PXHXILLZZLRNFG-OAHLLOKOSA-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 317.28, ALogP 0, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cn[nH]c3)NC(=O)NC1=O)C2
InChIKey: YAUHDOATTPVDFL-HSZRJFAPSA-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 442.44, ALogP 1.07, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: WXCVOHBWBOAZLS-HXUWFJFHSA-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 394.36, ALogP 0.81, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4c(C)nn(C)c4C)nc3)NC(=O)NC1=O)C2
InChIKey: SVGQYRXZFQAFIP-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 484.52, ALogP 1.69, HBA 7, HBD 2, PSA 118.45, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnn(C)c4)nc3)NC(=O)NC1=O)C2
InChIKey: JMUYZHBXAPIJST-XMMPIXPASA-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 456.46, ALogP 1.08, HBA 7, HBD 2, PSA 118.45, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cccnc3)NC(=O)NC1=O)C2
InChIKey: JJTDVNDGNHAAAP-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 453.46, ALogP 1.74, HBA 6, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): COC(=O)C(c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCCNCC1
InChIKey: IVLZUHBTPCDTME-HOINCLMKSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 545.6, ALogP 0.79, HBA 8, HBD 3, PSA 129.31, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C(N)=O)N4CCCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: HRLZVKOGFPSGEE-GBAZGAGXSA-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 530.59, ALogP 0.1, HBA 7, HBD 4, PSA 146.1, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C(=O)O)N4CCCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: XWCQRCLFILIQQX-GBAZGAGXSA-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 531.57, ALogP 0.7, HBA 7, HBD 4, PSA 140.31, QED 0.32
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3C)NC(=O)NC1=O)C2
InChIKey: RGMDTCMAVVGYIV-OAQYLSRUSA-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 408.39, ALogP 1.12, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)NC(=O)NC1=O)C2
InChIKey: PHAVOBFSAQCHQY-OAQYLSRUSA-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 408.39, ALogP 1.12, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/N=C(\N)NC#N)cc3)NC(=O)NC1=O)C2
InChIKey: STKXMBDDSALGPM-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 457.45, ALogP 0.3, HBA 6, HBD 4, PSA 161.94, QED 0.13
Compound (SMILES): CCN1CCC(C(=O)OC)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: RSQDMFYFNPIIIT-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.283 nM (pChEMBL 9.550000190734863)
Descriptors: MW 544.61, ALogP 1.81, HBA 7, HBD 2, PSA 117.28, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccccc4O)nc3)NC(=O)NC1=O)C2
InChIKey: GGPXLHYDQPCFCQ-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 468.47, ALogP 2.05, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CCN1CCC(C(=O)O)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: LGXHYZWFJWVNCL-GDLZYMKVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.644 nM (pChEMBL 9.1899995803833)
Descriptors: MW 530.58, ALogP 1.72, HBA 6, HBD 3, PSA 128.28, QED 0.38
Compound (SMILES): CCC1(c2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O
InChIKey: RWIZIWYAMRPNPD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 501.5, ALogP 0.73, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)nc3)NC(=O)NC1=O)C2
InChIKey: VMUSYVTUICEWGF-XMMISQBUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 488.46, ALogP -0.27, HBA 7, HBD 4, PSA 158.83, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: RPIXUTROJMVGDZ-FXDYGKIASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 501.5, ALogP 0.42, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)c(F)c3)NC(=O)NC1=O)C2
InChIKey: RJAGOYVXQHHTMP-WUBHUQEYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 505.46, ALogP 0.47, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COC(=O)Cc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIKey: BNKHRAPZEMJCHK-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 447.45, ALogP 1, HBA 6, HBD 2, PSA 114.04, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3N3CCN(C)CC3)NC(=O)NC1=O)C2
InChIKey: PXWWREGTHRMBOH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 474.52, ALogP 0.43, HBA 7, HBD 2, PSA 107.11, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3NCCN(C)C)NC(=O)NC1=O)C2
InChIKey: AGWVLDJTVGFXDB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 462.51, ALogP 0.65, HBA 7, HBD 3, PSA 115.9, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3N3CCOCC3)NC(=O)NC1=O)C2
InChIKey: GFIGHPAFLJOFHC-XMMPIXPASA-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 461.48, ALogP 0.51, HBA 7, HBD 2, PSA 113.1, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(NCCN(C)C)nc3)NC(=O)NC1=O)C2
InChIKey: QBPCTSZUDAHVBN-XMMPIXPASA-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 462.51, ALogP 0.65, HBA 7, HBD 3, PSA 115.9, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cncnc3)NC(=O)NC1=O)C2
InChIKey: INDGCDOVMZLYJX-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.45, ALogP 1.13, HBA 7, HBD 2, PSA 126.41, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3ccncc3)NC(=O)NC1=O)C2
InChIKey: ZHIVPINNYKAVCP-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.46, ALogP 1.74, HBA 6, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cn[nH]c4)nc3)NC(=O)NC1=O)C2
InChIKey: UFDVOXPVFWMEPY-HSZRJFAPSA-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 442.44, ALogP 1.07, HBA 6, HBD 3, PSA 129.31, QED 0.41