lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(c2ccc(Nc3nc4c(-c5cccc(CN(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIKey: HBWXPYGLVGQEFC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 504.66, ALogP 4.34, HBA 7, HBD 1, PSA 82.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: UHBIUCJTDPEIOX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 548.67, ALogP 4.6, HBA 9, HBD 1, PSA 109.14, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RMAYSBGRCBTAOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 216.19 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.68, ALogP 5.66, HBA 8, HBD 1, PSA 105.9, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCNCC5)c4)nc23)cc1
InChIKey: QZQNIZMXGYSGDX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1127.21 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.55, ALogP 2.95, HBA 8, HBD 2, PSA 91.63, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCNCC5)c4)nc23)cc1
InChIKey: UCSSSNQXDXUOCP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1002.53 nM (pChEMBL 6)
Descriptors: MW 447.56, ALogP 4.01, HBA 7, HBD 2, PSA 88.39, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIKey: WCLOWWVLZUYBIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 505.6, ALogP 2.15, HBA 9, HBD 2, PSA 125.93, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIKey: AIJVXAYSTVLGQZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 384.26 nM (pChEMBL 6.420000076293945)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(N(C)Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: OWEREPUIVDJBJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 432.96 nM (pChEMBL 6.360000133514404)
Descriptors: MW 534.69, ALogP 3.26, HBA 9, HBD 1, PSA 89.32, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)[C@@H](O)C1
InChIKey: XBHAPFBFXQNEGQ-ZCYQVOJMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 563.68, ALogP 4.63, HBA 9, HBD 2, PSA 126.13, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CCCF)CC5)c4)nc23)cc1
InChIKey: XNGWQWVRZWNYJA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2437.14 nM (pChEMBL 5.610000133514404)
Descriptors: MW 508.62, ALogP 4.03, HBA 8, HBD 1, PSA 82.84, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc([C@@H]5CCNC[C@@H]5O)c4)nc23)cc1
InChIKey: MSNORUVLASMWBP-UNMCSNQZSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1940.37 nM (pChEMBL 5.710000038146973)
Descriptors: MW 463.56, ALogP 2.98, HBA 8, HBD 3, PSA 108.62, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(C#Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: USDFFZWOOPVYAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 515.64, ALogP 3.02, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: VAUHRGCAUAQDDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 27.33 nM (pChEMBL 7.559999942779541)
Descriptors: MW 553.71, ALogP 3.77, HBA 9, HBD 1, PSA 113.74, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc([C@@H]5CCN(CC(N)=O)C[C@@H]5O)c4)nc23)cc1
InChIKey: CGPMWUPWDLVLFB-GMAHTHKFSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 13.23 nM (pChEMBL 7.880000114440918)
Descriptors: MW 520.62, ALogP 2.18, HBA 9, HBD 3, PSA 142.92, QED 0.34
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(C#Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1
InChIKey: CGYGVRWLPAUQAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 548.03 nM (pChEMBL 6.260000228881836)
Descriptors: MW 515.64, ALogP 3.02, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CN1Cc2ccc(Nc3nc4c(C#Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2C1
InChIKey: OIQWNBPAGXKIBY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.57, ALogP 3.21, HBA 7, HBD 1, PSA 82.84, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(CCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: OJBMHPTUTSLBOR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 41.73 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.68, ALogP 3.41, HBA 8, HBD 1, PSA 86.08, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(OCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: DZTXICSQKJSHPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 15.01 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.65, ALogP 3.2, HBA 9, HBD 1, PSA 95.31, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(/C=C/c5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: XMSYNAHYQIZEHU-ZHACJKMWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 32.09 nM (pChEMBL 7.489999771118164)
Descriptors: MW 517.66, ALogP 3.79, HBA 8, HBD 1, PSA 86.08, QED 0.4
Compound (SMILES): CC(Nc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12)c1ccccc1N(C)S(C)(=O)=O
InChIKey: DYWQXTTUZLFLAA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 534.69, ALogP 3.79, HBA 9, HBD 2, PSA 98.11, QED 0.35
Compound (SMILES): CP(C)(=O)c1ccc(-c2cccn3nc(N(CCS(C)(=O)=O)c4cccc(C5CCN(CCS(C)(=O)=O)CC5)c4)nc23)cc1
InChIKey: DPQHVICKJJZIDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 95.79 nM (pChEMBL 7.019999980926514)
Descriptors: MW 657.8, ALogP 4.05, HBA 10, HBD 0, PSA 122.02, QED 0.22
Compound (SMILES): CN(c1ccccc1CNc1cccn2nc(Nc3ccc4c(c3)CCC(N3CCOCC3)CC4)nc12)S(C)(=O)=O
InChIKey: DZJALNXETIVWPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 134.47 nM (pChEMBL 6.869999885559082)
Descriptors: MW 575.74, ALogP 4.06, HBA 9, HBD 2, PSA 104.1, QED 0.3
Compound (SMILES): CN(c1ccccc1CNc1cccn2nc(Nc3ccc4cnccc4c3)nc12)S(C)(=O)=O
InChIKey: NOYVLHBXTITZDL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 167.28 nM (pChEMBL 6.78000020980835)
Descriptors: MW 473.56, ALogP 4.03, HBA 8, HBD 2, PSA 104.52, QED 0.37
Compound (SMILES): CN(c1ccccc1CNc1cccn2nc(Nc3ccccc3)nc12)S(C)(=O)=O
InChIKey: VNRMSQVOZMGKEN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 189.47 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.51, ALogP 3.48, HBA 7, HBD 2, PSA 91.63, QED 0.47
Compound (SMILES): CP(C)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCN(CCS(C)(=O)=O)CC5)c4)nc23)cc1
InChIKey: AJVWXEDTZAOPHH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 551.65, ALogP 4.61, HBA 8, HBD 1, PSA 96.67, QED 0.32
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)C(=O)C1
InChIKey: CZASFPNJDJJMSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 476.56, ALogP 2.82, HBA 8, HBD 1, PSA 99.91, QED 0.47
Compound (SMILES): CCN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)C(=O)C1
InChIKey: VIQHJZFAJCNGFK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP 3.21, HBA 8, HBD 1, PSA 99.91, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cncc(C#N)c4)ccc3OC)NC(=O)NC1=O)C2
InChIKey: SIRBGHPLECKFTR-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 508.49, ALogP 1.62, HBA 8, HBD 2, PSA 146.54, QED 0.39
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: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: IC50 = 1199 nM (pChEMBL 5.920000076293945)
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: IC50 = 219 nM (pChEMBL 6.659999847412109)
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: IC50 = 632 nM (pChEMBL 6.199999809265137)
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: IC50 = 7271 nM (pChEMBL 5.139999866485596)
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: IC50 = 513.5 nM (pChEMBL 6.289999961853027)
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: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: IC50 = 361 nM (pChEMBL 6.440000057220459)
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: IC50 = 1597 nM (pChEMBL 5.800000190734863)
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: IC50 = 1008 nM (pChEMBL 6)
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: IC50 = 1001 nM (pChEMBL 6)
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: IC50 = 776.1 nM (pChEMBL 6.110000133514404)
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: IC50 = 186 nM (pChEMBL 6.730000019073486)
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: IC50 = 229 nM (pChEMBL 6.639999866485596)
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: IC50 = 419 nM (pChEMBL 6.380000114440918)
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: IC50 = 849 nM (pChEMBL 6.070000171661377)
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: IC50 = 122 nM (pChEMBL 6.909999847412109)
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: IC50 = 8897 nM (pChEMBL 5.050000190734863)
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: IC50 = 417 nM (pChEMBL 6.380000114440918)
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: IC50 = 930 nM (pChEMBL 6.03000020980835)
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: IC50 = 227 nM (pChEMBL 6.639999866485596)
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: IC50 = 131 nM (pChEMBL 6.880000114440918)
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: IC50 = 146 nM (pChEMBL 6.840000152587891)
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: IC50 = 786 nM (pChEMBL 6.110000133514404)
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: IC50 = 10001 nM (pChEMBL 5)
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: IC50 = 1001 nM (pChEMBL 6)
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: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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: IC50 = 699 nM (pChEMBL 6.159999847412109)
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: IC50 = 811 nM (pChEMBL 6.090000152587891)
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: IC50 = 231 nM (pChEMBL 6.639999866485596)
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: IC50 = 678 nM (pChEMBL 6.170000076293945)
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: IC50 = 309.6 nM (pChEMBL 6.510000228881836)
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: IC50 = 520.1 nM (pChEMBL 6.28000020980835)
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: IC50 = 421.75 nM (pChEMBL 6.380000114440918)
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: IC50 = 187.95 nM (pChEMBL 6.730000019073486)
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: IC50 = 386 nM (pChEMBL 6.409999847412109)
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: IC50 = 1001 nM (pChEMBL 6)
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: IC50 = 444 nM (pChEMBL 6.349999904632568)
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: IC50 = 1230 nM (pChEMBL 5.909999847412109)
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: IC50 = 574 nM (pChEMBL 6.239999771118164)
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: IC50 = 954 nM (pChEMBL 6.019999980926514)
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: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: IC50 = 1001 nM (pChEMBL 6)
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: IC50 = 10001 nM (pChEMBL 5)
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: IC50 = 3035 nM (pChEMBL 5.519999980926514)
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: IC50 = 10001 nM (pChEMBL 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: IC50 = 1178 nM (pChEMBL 5.929999828338623)
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: IC50 = 257.8 nM (pChEMBL 6.590000152587891)
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: IC50 = 2430 nM (pChEMBL 5.610000133514404)
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: IC50 = 712.9 nM (pChEMBL 6.150000095367432)
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: IC50 = 432 nM (pChEMBL 6.369999885559082)
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: IC50 = 1001 nM (pChEMBL 6)
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: IC50 = 1001 nM (pChEMBL 6)
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: IC50 = 1368 nM (pChEMBL 5.860000133514404)
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: IC50 = 1001 nM (pChEMBL 6)
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: IC50 = 10001 nM (pChEMBL 5)
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: IC50 = 10001 nM (pChEMBL 5)
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: IC50 = 382 nM (pChEMBL 6.420000076293945)
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: IC50 = 208 nM (pChEMBL 6.679999828338623)
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: IC50 = 531 nM (pChEMBL 6.28000020980835)
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: IC50 = 292 nM (pChEMBL 6.539999961853027)
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: IC50 = 545 nM (pChEMBL 6.260000228881836)
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: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: IC50 = 153 nM (pChEMBL 6.820000171661377)
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: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: IC50 = 186 nM (pChEMBL 6.730000019073486)
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: IC50 = 221 nM (pChEMBL 6.659999847412109)
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: IC50 = 274 nM (pChEMBL 6.559999942779541)
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: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: IC50 = 435 nM (pChEMBL 6.360000133514404)
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: IC50 = 1322 nM (pChEMBL 5.880000114440918)
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: IC50 = 74 nM (pChEMBL 7.130000114440918)
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: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: IC50 = 151 nM (pChEMBL 6.820000171661377)
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: IC50 = 278 nM (pChEMBL 6.559999942779541)
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: IC50 = 3546 nM (pChEMBL 5.449999809265137)
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: IC50 = 504 nM (pChEMBL 6.300000190734863)
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: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: IC50 = 1237 nM (pChEMBL 5.909999847412109)
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: IC50 = 1224 nM (pChEMBL 5.909999847412109)
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: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
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: IC50 = 100 nM (pChEMBL 7)
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: IC50 = 641 nM (pChEMBL 6.190000057220459)
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: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: IC50 = 86 nM (pChEMBL 7.070000171661377)
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: IC50 = 154 nM (pChEMBL 6.809999942779541)
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: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: IC50 = 571 nM (pChEMBL 6.239999771118164)
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: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.55, ALogP 0.69, HBA 9, HBD 2, PSA 136.54, QED 0.32