lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1F
InChIKey: QPFLJCORUPCHJG-YCRPNKLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 394.45, ALogP 1.92, HBA 6, HBD 1, PSA 87.71, QED 0.86
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(OC)c1F
InChIKey: NAPJKGYDRZMCMA-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.4, ALogP 0.89, HBA 8, HBD 1, PSA 106.17, QED 0.79
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(C)c1F
InChIKey: GAZBIPNILRNLMO-IFXJQAMLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 386.41, ALogP 1.49, HBA 6, HBD 1, PSA 87.71, QED 0.85
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)cc(F)c(F)c3F)C2)nc(C)c1F
InChIKey: RQQNLWISWSTQLK-RLBGWGEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.38, ALogP 1.61, HBA 7, HBD 1, PSA 96.94, QED 0.43
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3)C2)nc(OC)c1F
InChIKey: LJWWCLWNCWALEC-RNODOKPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.43, ALogP 1.44, HBA 7, HBD 1, PSA 96.94, QED 0.81
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(OC)c1F
InChIKey: BMSLJUWQDAAICW-FKIZINRSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.42, ALogP 1.58, HBA 7, HBD 1, PSA 96.94, QED 0.79
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(OC)c1F
InChIKey: VPIGILKZCIYGRP-FKIZINRSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 434.42, ALogP 1.58, HBA 7, HBD 1, PSA 96.94, QED 0.79
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cccc(Cl)c3)C2)nc(C)c1F
InChIKey: ALIDVRWRXLUICR-ORAYPTAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 418.86, ALogP 1.7, HBA 7, HBD 1, PSA 96.94, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C2CC2)c1F
InChIKey: YJTNCACNJPPCAZ-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.43, ALogP 1.9, HBA 7, HBD 1, PSA 96.94, QED 0.77
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C2CC2)c1Cl
InChIKey: IZPZFKYSOPTHAX-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.89, ALogP 2.41, HBA 7, HBD 1, PSA 96.94, QED 0.75
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cccc(C#N)c3)C2)nc(C)c1F
InChIKey: ZCEVKFOAMRRGNE-VBKZILBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.43, ALogP 0.92, HBA 8, HBD 1, PSA 120.73, QED 0.8
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C2CC2)c1F
InChIKey: AXQBAQGPJGIEPA-LHSJRXKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 430.43, ALogP 2.2, HBA 6, HBD 1, PSA 87.71, QED 0.81
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(C2CC2)c1F
InChIKey: PJKIIGJWCYFDPJ-YEJXKQKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.43, ALogP 1.9, HBA 7, HBD 1, PSA 96.94, QED 0.77
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)c(Cl)c3F)C2)nc(C)c1F
InChIKey: ORQCMGPTGLLMAF-APBUJDDRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.84, ALogP 1.98, HBA 7, HBD 1, PSA 96.94, QED 0.71
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3c(F)ccc(F)c3F)C2)nc(C)c1F
InChIKey: VRRVVCOABSEJKG-UGZDLDLSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 438.39, ALogP 1.47, HBA 7, HBD 1, PSA 96.94, QED 0.58
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(C(F)(F)F)c1F
InChIKey: GGBFCIDHKFDBIK-XTZNXHDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 474.37, ALogP 2.04, HBA 7, HBD 1, PSA 96.94, QED 0.68
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3ccc(F)cc3F)C2)nc(CO)c1F
InChIKey: XRSXOJBUXUSELV-JEOXALJRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 436.39, ALogP 0.51, HBA 8, HBD 2, PSA 117.17, QED 0.72
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F
InChIKey: FNMJFZYRSQTKIH-HXPMCKFVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of human histamine H2 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.4, ALogP 1.54, HBA 6, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(F)ccc3Cl)C2)nc(C)c1F
InChIKey: GPGKIYIQXOQZPN-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.85, ALogP 2.05, HBA 6, HBD 2, PSA 94.44, QED 0.76
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(Cl)ccc3F)C2)nc(C)c1F
InChIKey: YORCINGINNFUQC-HXPMCKFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Time-Resolved FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. The assay monitored the increase of 620nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide).
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.85, ALogP 2.05, HBA 6, HBD 2, PSA 94.44, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)C(F)(F)F)cc3)NC(=O)NC1=O)C2
InChIKey: JQKBKFPSZFKMLG-LMNIDFBRSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.42, ALogP 1.84, HBA 5, HBD 3, PSA 113.76, QED 0.46
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: GJNUYPRSINEEDI-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 226.45 nM (pChEMBL 6.639999866485596)
Descriptors: MW 449.4, ALogP 0.59, HBA 5, HBD 4, PSA 136.39, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: NKSBXHIDWFDHKE-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.4, ALogP 0.59, HBA 5, HBD 4, PSA 136.39, QED 0.34
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)c4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: LITZWIRLAPNJMW-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 383.45 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.39, ALogP 0.73, HBA 5, HBD 4, PSA 136.39, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)NC(=O)NC1=O)C2
InChIKey: WWACVARGRGARLP-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 507.15 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.46, ALogP 1.26, HBA 5, HBD 3, PSA 120.08, QED 0.47
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CN(C)C(=O)N4)NC(=O)NC1=O)C2
InChIKey: LFLMYHYALFHVBP-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 281.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.45, ALogP 1.4, HBA 5, HBD 3, PSA 120.08, QED 0.46
Compound (SMILES): O=C1NC(=O)[C@](C#Cc2cccnc2)(CN2Cc3ccc(I)cc3C2=O)N1
InChIKey: PLRQMLGGHVGNLG-IBGZPJMESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: Ki = 0.324 nM (pChEMBL 9.489999771118164)
Descriptors: MW 472.24, ALogP 1.27, HBA 4, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): CSc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: OXSAFTOGQDRQTH-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 651.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 392.44, ALogP 1.39, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(O)C4CCN(C)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: FTPWHFJTYZWOPY-ITCMONMYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 244.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 502.57, ALogP 1.66, HBA 6, HBD 3, PSA 111.21, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4CCN(C)C)NC(=O)NC1=O)C2
InChIKey: HANQVDCLBVUIGH-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 0.77, HBA 8, HBD 3, PSA 134.82, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(N)nn4C)NC(=O)NC1=O)C2
InChIKey: FYIRGASZSQQNLR-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2903.5 nM (pChEMBL 5.539999961853027)
Descriptors: MW 444.45, ALogP 0.75, HBA 7, HBD 3, PSA 131.58, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cc(N)n(C)n4)cc3)NC(=O)NC1=O)C2
InChIKey: CJKFIQYSCFUFPA-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 470.49, ALogP 1.26, HBA 7, HBD 3, PSA 131.58, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cc(N)[nH]n4)cc3)NC(=O)NC1=O)C2
InChIKey: QWVJPWCHKKVNDF-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.46, ALogP 1.25, HBA 6, HBD 4, PSA 142.44, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)c(=O)[nH]n4C)NC(=O)NC1=O)C2
InChIKey: YYHHTNFLRDIRJO-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 445.44, ALogP 0.46, HBA 6, HBD 3, PSA 125.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH]n(C)c4c3)NC(=O)NC1=O)C2
InChIKey: BIVKESNWLPUQJF-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.44, ALogP 0.46, HBA 6, HBD 3, PSA 125.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(=O)[nH][nH]c4c3)NC(=O)NC1=O)C2
InChIKey: JYAFYSVNZMUUKS-JOCHJYFZSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 431.41, ALogP 0.45, HBA 5, HBD 4, PSA 136.39, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(N)nn(C)c4c3)NC(=O)NC1=O)C2
InChIKey: XCEQFNMMPTYJEH-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1114.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.45, ALogP 0.75, HBA 7, HBD 3, PSA 131.58, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(C)n[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: NEXBICIFHWLETE-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 429.44, ALogP 1.47, HBA 5, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(CN(C)C)n[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: UBJYKIFHJAGJCE-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 472.51, ALogP 1.22, HBA 6, HBD 3, PSA 119.66, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(-c5ccncc5)n[nH]c4c3)NC(=O)NC1=O)C2
InChIKey: WNNKWLPJIVJPIG-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1005.4 nM (pChEMBL 6)
Descriptors: MW 492.5, ALogP 2.22, HBA 6, HBD 3, PSA 129.31, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4CCN(C)CC4)nc3)NC(=O)NC1=O)C2
InChIKey: OYOALWYHSLCCJW-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 244.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 473.53, ALogP 1.49, HBA 6, HBD 2, PSA 103.87, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(O)CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: OXDAXBUMKFQJHP-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 474.52, ALogP 0.85, HBA 6, HBD 4, PSA 120, QED 0.39
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C4(O)CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: PABFXHQXSHPBJJ-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.51, ALogP 0.99, HBA 6, HBD 4, PSA 120, QED 0.37
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(NC(=O)OC(C)(C)C)C4)cc3)NC(=O)NC1=O)C2
InChIKey: KWYPGPBYLJSFCV-WGAKKPHLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 620.68, ALogP 2.02, HBA 8, HBD 4, PSA 155.33, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(NC(=O)OC(C)(C)C)C4)cc3)NC(=O)NC1=O)C2
InChIKey: CIWKNCSUDGRQMY-YASXMZIQSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 602.69, ALogP 1.88, HBA 8, HBD 4, PSA 155.33, QED 0.28
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(N)C4)cc3)NC(=O)NC1=O)C2
InChIKey: HNSMCDJIXYKFJL-HRYTWTRCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.57, ALogP 0.45, HBA 7, HBD 4, PSA 143.02, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(CN)N4CCC(N)C4)cc3)NC(=O)NC1=O)C2
InChIKey: RIICPUAERNETRR-LTFVAXTNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 502.58, ALogP 0.31, HBA 7, HBD 4, PSA 143.02, QED 0.33
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: BOYUDLNZMZMOHE-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 477.5, ALogP 0.83, HBA 6, HBD 3, PSA 103.01, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-c4ccc(O)c(-c5cn[nH]c5)n4)c3)NC(=O)NC1=O)C2
InChIKey: ANBVSSFGMCMMDD-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 535.52, ALogP 1.83, HBA 8, HBD 4, PSA 162.43, QED 0.22
Compound (SMILES): CCN1CCN(C(=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: XWTHLNYMIRYTKN-MUUNZHRXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 515.57, ALogP 1.06, HBA 6, HBD 2, PSA 111.29, QED 0.46
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: IC50 = 1158 nM (pChEMBL 5.940000057220459)
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: IC50 = 578 nM (pChEMBL 6.239999771118164)
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: IC50 = 400.6 nM (pChEMBL 6.400000095367432)
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: IC50 = 307.85 nM (pChEMBL 6.510000228881836)
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: IC50 = 698.1 nM (pChEMBL 6.159999847412109)
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: IC50 = 587.5 nM (pChEMBL 6.230000019073486)
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: IC50 = 785.1 nM (pChEMBL 6.110000133514404)
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: IC50 = 4980 nM (pChEMBL 5.300000190734863)
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: IC50 = 652.1 nM (pChEMBL 6.190000057220459)
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: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: IC50 = 80.25 nM (pChEMBL 7.099999904632568)
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: IC50 = 573.3 nM (pChEMBL 6.239999771118164)
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: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: IC50 = 124.6 nM (pChEMBL 6.900000095367432)
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: IC50 = 61.65 nM (pChEMBL 7.210000038146973)
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: IC50 = 782.3 nM (pChEMBL 6.110000133514404)
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: IC50 = 156 nM (pChEMBL 6.809999942779541)
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: IC50 = 228 nM (pChEMBL 6.639999866485596)
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: IC50 = 3127 nM (pChEMBL 5.5)
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: IC50 = 289.6 nM (pChEMBL 6.539999961853027)
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: IC50 = 255.4 nM (pChEMBL 6.590000152587891)
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: IC50 = 249.8 nM (pChEMBL 6.599999904632568)
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: IC50 = 695.1 nM (pChEMBL 6.159999847412109)
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(-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: IC50 = 87 nM (pChEMBL 7.059999942779541)
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: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
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: IC50 = 55.9 nM (pChEMBL 7.25)
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: IC50 = 47.97 nM (pChEMBL 7.320000171661377)
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: IC50 = 42.75 nM (pChEMBL 7.369999885559082)
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: IC50 = 605.65 nM (pChEMBL 6.21999979019165)
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: IC50 = 808.3 nM (pChEMBL 6.090000152587891)
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: IC50 = 855.6 nM (pChEMBL 6.070000171661377)
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: IC50 = 2431 nM (pChEMBL 5.610000133514404)
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: IC50 = 1635 nM (pChEMBL 5.789999961853027)
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: IC50 = 2557 nM (pChEMBL 5.590000152587891)
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: IC50 = 4316 nM (pChEMBL 5.369999885559082)
Descriptors: MW 477.55, ALogP 1.23, HBA 7, HBD 2, PSA 103.87, QED 0.5
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: IC50 = 4154 nM (pChEMBL 5.380000114440918)
Descriptors: MW 571.63, ALogP 3.04, HBA 7, HBD 2, PSA 103.87, QED 0.36
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: IC50 = 105.65 nM (pChEMBL 6.980000019073486)
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: IC50 = 118.7 nM (pChEMBL 6.929999828338623)
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: IC50 = 123.85 nM (pChEMBL 6.909999847412109)
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: IC50 = 68.45 nM (pChEMBL 7.170000076293945)
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: IC50 = 341.55 nM (pChEMBL 6.46999979019165)
Descriptors: MW 552.59, ALogP 3.29, HBA 7, HBD 2, PSA 126.93, QED 0.28
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: IC50 = 2392 nM (pChEMBL 5.619999885559082)
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: IC50 = 5377 nM (pChEMBL 5.269999980926514)
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: IC50 = 176 nM (pChEMBL 6.75)
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: IC50 = 453 nM (pChEMBL 6.340000152587891)
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: IC50 = 524 nM (pChEMBL 6.28000020980835)
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: IC50 = 504 nM (pChEMBL 6.300000190734863)
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: IC50 = 1618 nM (pChEMBL 5.789999961853027)
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: IC50 = 786 nM (pChEMBL 6.110000133514404)
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: IC50 = 1140 nM (pChEMBL 5.940000057220459)
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: IC50 = 3505 nM (pChEMBL 5.460000038146973)
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: IC50 = 766 nM (pChEMBL 6.119999885559082)
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: IC50 = 148 nM (pChEMBL 6.829999923706055)
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: IC50 = 488 nM (pChEMBL 6.309999942779541)
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: IC50 = 367 nM (pChEMBL 6.429999828338623)
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: IC50 = 169 nM (pChEMBL 6.769999980926514)
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: IC50 = 161 nM (pChEMBL 6.789999961853027)
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: IC50 = 306 nM (pChEMBL 6.510000228881836)
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: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: IC50 = 305 nM (pChEMBL 6.519999980926514)
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: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.8, ALogP 1.61, HBA 5, HBD 2, PSA 100.63, QED 0.42