lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(C)CC3)ccc2c1=O
InChIKey: IHDHOSNNIDPFIE-MYYYXRDXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.54, ALogP 3.13, HBA 8, HBD 1, PSA 92.08, QED 0.23
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CC)CC3)ccc2c1=O
InChIKey: FBTSPZHZBNPBJD-QQXSKIMKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 507.56, ALogP 3.52, HBA 8, HBD 1, PSA 92.08, QED 0.22
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(C(C)=O)CC3)ccc2c1=O
InChIKey: JZQFSAXHRUPVFQ-YSMPRRRNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 521.55, ALogP 3.05, HBA 8, HBD 1, PSA 109.15, QED 0.22
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)ccc2c1=O
InChIKey: XADUGWSFXAXZBS-OYKKKHCWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.49, ALogP 3.21, HBA 8, HBD 1, PSA 98.07, QED 0.24
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N(C)C)ccc2c1=O
InChIKey: ZZMKZLQBXWJVAC-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 438.46, ALogP 3.44, HBA 7, HBD 1, PSA 88.84, QED 0.26
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CCCCl)CC3)ccc2c1=O
InChIKey: QMZXWVZWMXYRPP-PKAZHMFMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 556.03, ALogP 4.13, HBA 8, HBD 1, PSA 92.08, QED 0.13
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCNCC3)ccc2c1=O
InChIKey: FWRADIHOUGEKLC-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.45, ALogP 2.31, HBA 7, HBD 3, PSA 111.87, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1
InChIKey: ZTHMMLIIGFTUTN-QRVIBDJDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.48, ALogP 2.65, HBA 7, HBD 2, PSA 103.08, QED 0.33
Compound (SMILES): CCN1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1
InChIKey: PCGXJDLBOWFUOK-OYKKKHCWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.51, ALogP 3.04, HBA 7, HBD 2, PSA 103.08, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1
InChIKey: YGAIOUYYDSNVJU-CFRMEGHHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.49, ALogP 2.57, HBA 7, HBD 2, PSA 120.15, QED 0.31
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCSCC3)ccc2c1=O
InChIKey: KFJKWJCZUVCEKI-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 468.51, ALogP 3.45, HBA 7, HBD 2, PSA 99.84, QED 0.32
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)ccc2c1=O
InChIKey: MKDDADZFUNGYKM-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.44, ALogP 2.73, HBA 7, HBD 2, PSA 109.07, QED 0.34
Compound (SMILES): CN(C)c1ccc2c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2c1
InChIKey: QFESMEDTRXXQRC-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.4, ALogP 2.96, HBA 6, HBD 2, PSA 99.84, QED 0.37
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CCCCl)CC3)ccc2c1=O
InChIKey: SLQRDNFXIQFIDX-MYYYXRDXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.98, ALogP 3.65, HBA 7, HBD 2, PSA 103.08, QED 0.19
Compound (SMILES): CN(C)CC(O)CN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: XJBTVKIGCWNSPP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.55, ALogP 1.18, HBA 8, HBD 1, PSA 71.86, QED 0.73
Compound (SMILES): CC(=O)NCC(O)CN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: KGKKYNPHBHTGSO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.54, ALogP 0.76, HBA 8, HBD 2, PSA 97.72, QED 0.67
Compound (SMILES): CC(=O)NCCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: VCLRIAOEGHANHZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 409.54, ALogP 1.79, HBA 7, HBD 1, PSA 77.49, QED 0.7
Compound (SMILES): c1nc(N2CCCC2)c(N2CCCNCC2)nc1-c1cc2cn[nH]c2cn1
InChIKey: ANMTYCAVHSXLKM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.46, ALogP 1.81, HBA 7, HBD 2, PSA 85.86, QED 0.73
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cncc(N2CCCNCC2)n1
InChIKey: JCDRCWSMYQGAAF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 294.36, ALogP 1.82, HBA 5, HBD 2, PSA 69.73, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N4CCCNCC4)n3)cc12
InChIKey: FWLLRTWYRORQAU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.39, ALogP 2.13, HBA 5, HBD 2, PSA 69.73, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccco3)cc2)cc1)c1ccco1
InChIKey: BAZUXDNJMMZAKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 19270 nM (pChEMBL 4.710000038146973)
Descriptors: MW 372.38, ALogP 5.04, HBA 4, HBD 2, PSA 84.48, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1
InChIKey: GSPPYQYDYGNLGX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.46, ALogP 5.86, HBA 2, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1
InChIKey: YDQYWMYQCLMEDC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 18970 nM (pChEMBL 4.71999979019165)
Descriptors: MW 428.44, ALogP 6.14, HBA 2, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: QBMWQUSTLBUQBN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 12520 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.55, ALogP 6.39, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIKey: QOOXGQNCRCNXHX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 352.48, ALogP 5.32, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1
InChIKey: HMVQTTRBGLWFFW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 606.76, ALogP 6.52, HBA 6, HBD 2, PSA 117.28, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: FXZCNYMOIJTMGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 650.73, ALogP 6.61, HBA 4, HBD 2, PSA 98.82, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccccc4)CC3)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: QRBHPRNSIBXUOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 614.75, ALogP 6.34, HBA 4, HBD 2, PSA 98.82, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)cc1)C1CCN(C(=O)c2ccco2)CC1
InChIKey: UKYOUOAVIWGVLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.67, ALogP 5.52, HBA 6, HBD 2, PSA 125.1, QED 0.29
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCN(C(=O)C4CCCCC4)CC3)cc2)cc1)C1CCN(C(=O)C2CCCCC2)CC1
InChIKey: AHYMANJNAWVFDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 626.84, ALogP 6.87, HBA 4, HBD 2, PSA 98.82, QED 0.35
Compound (SMILES): CC(C)CC(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)CC(C)C)CC4)cc3)cc2)CC1
InChIKey: NUPRKZYZYMKRKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 12160 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.77, ALogP 5.8, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: CBYFXCNUWJGQKP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 331.37, ALogP 4.39, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)Nc3ccccc3)cc2)cc1)c1ccccc1
InChIKey: YBJSXELBLDBSDX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.46, ALogP 5.86, HBA 2, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccco3)cn2)cc1)c1ccco1
InChIKey: RTXMIRNUBGYGGV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.37, ALogP 4.44, HBA 5, HBD 2, PSA 97.37, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3)cn2)cc1)c1ccccc1
InChIKey: DRMCFCGQNOWADD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.45, ALogP 5.25, HBA 3, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cn2)cc1)c1ccc(F)cc1
InChIKey: PCTGTTUPQSJKEK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.43, ALogP 5.53, HBA 3, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccc(NC(=O)C3CCCCC3)cn2)cc1)C1CCCCC1
InChIKey: ZWDIZQUEKDNVSN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.54, ALogP 5.79, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2ccc(NC(=O)CC(C)C)cn2)cc1
InChIKey: YOKDIOCDGHTANZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate
Measurement: IC50 = 26540 nM (pChEMBL 4.579999923706055)
Descriptors: MW 353.47, ALogP 4.72, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): Cc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIKey: PENUYFIKYBEYBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 302.24, ALogP 3.03, HBA 6, HBD 0, PSA 112.58, QED 0.37
Compound (SMILES): O=C(Oc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: CMBSDXYRJXGTDO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.21, ALogP 2.72, HBA 6, HBD 0, PSA 112.58, QED 0.37
Compound (SMILES): CCCc1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIKey: NOGRHFAZXWMRHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of A23187-induced LTB4 production preincubated for 15 mins followed by A23187 induction measured after 30 mins by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 330.3, ALogP 3.67, HBA 6, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): O=C(Oc1cccc(Cl)c1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: GSTHFOGWYKTHSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.1, ALogP 4.03, HBA 6, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): O=C(Oc1cccc(-c2ccccc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: WFKUTCSJWDWLLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.31, ALogP 4.39, HBA 6, HBD 0, PSA 112.58, QED 0.29
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: XETLONOKCAMDQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.31, ALogP 4.39, HBA 6, HBD 0, PSA 112.58, QED 0.29
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: HCOVQZMTFULNHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by H2DCFDA staining-based fluorometric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.28, ALogP 3.97, HBA 4, HBD 0, PSA 69.44, QED 0.32
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(F)(F)F)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: OSOQQVRPRYQREM-OSOUPTDBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 664.56, ALogP 7.08, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC1(CC[C@H](c2ccc(C(=O)NCc3nn[nH]n3)cc2)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)CC1
InChIKey: AEKFXNJTXXOQMH-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 650.66, ALogP 7.32, HBA 6, HBD 2, PSA 116.23, QED 0.25
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: JZVVPVMTDPANQX-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 636.22, ALogP 7.05, HBA 6, HBD 2, PSA 116.23, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UMDCPMLQYQJRGI-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.76, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: JNOOMJGFUMIRDK-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 618.23, ALogP 6.91, HBA 6, HBD 2, PSA 116.23, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ZMYPBFYALCUUCY-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 601.77, ALogP 6.4, HBA 6, HBD 2, PSA 116.23, QED 0.31
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DKCXNFYTMRUNDY-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 651.78, ALogP 7.28, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: SDNURFLZOHLGIZ-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 601.77, ALogP 6.4, HBA 6, HBD 2, PSA 116.23, QED 0.31
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)c(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HHMFHVLBGYLOLS-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 619.76, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WUASEUOFVJFICE-YYZPWFNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 651.78, ALogP 7.28, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): COc1cccc(C2=N[C@]3(CC[C@@H](C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)c1
InChIKey: QWLFOKHFURUCSA-JAHNLGOSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 613.81, ALogP 6.27, HBA 7, HBD 2, PSA 125.46, QED 0.29
Compound (SMILES): COc1ccc(C2=N[C@]3(CC[C@@H](C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[nH]n4)cc3)C2=O)cc1
InChIKey: CLUJBHXFHKEVAR-JAHNLGOSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 613.81, ALogP 6.27, HBA 7, HBD 2, PSA 125.46, QED 0.29
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cncc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ARMQEXPEPILDKM-JWCTYCETSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 619.21, ALogP 6.31, HBA 7, HBD 2, PSA 129.12, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ncccc2C(F)(F)F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WLPYVUOHZRLBBD-FOAQLYRWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 652.77, ALogP 6.68, HBA 7, HBD 2, PSA 129.12, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cnccc2C(F)(F)F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WUMDASZKCLTWBH-YRJDIJRFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 652.77, ALogP 6.68, HBA 7, HBD 2, PSA 129.12, QED 0.28
Compound (SMILES): CC(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: UDQQEELCEYXDFO-RGRSNQPISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 638.64, ALogP 7.18, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): CC[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: DBTLAKRZPVHNGJ-CQUPSJMFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 624.62, ALogP 6.93, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C)CC2
InChIKey: SFOQNXCTRWOOCM-LFXNZHFRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 610.59, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCCCC2
InChIKey: OUDFNHMFVLVOMJ-XMMPIXPASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 596.56, ALogP 6.3, HBA 6, HBD 2, PSA 116.23, QED 0.32
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIKey: JXEGEOADVWSIAV-OAQYLSRUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 556.5, ALogP 5.37, HBA 6, HBD 2, PSA 116.23, QED 0.39
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HJKJOOGZBWPJHY-RQDKSTKUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 642.67, ALogP 8.33, HBA 4, HBD 2, PSA 99.07, QED 0.29
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UEOWVVNOBYAFMV-YRJDIJRFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 638.64, ALogP 7.89, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: TZWQVYGBPOVEEF-BTRMAUFGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 658.67, ALogP 7.3, HBA 5, HBD 3, PSA 119.3, QED 0.26
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: TZWQVYGBPOVEEF-HPUVCFIGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 658.67, ALogP 7.3, HBA 5, HBD 3, PSA 119.3, QED 0.26
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1
InChIKey: FKLMGSIRRLOLAI-CWXOALQISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 656.7, ALogP 8.72, HBA 4, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): C[C@@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1
InChIKey: FKLMGSIRRLOLAI-DKSWOAJGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.7, ALogP 8.72, HBA 4, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HYLCQUYHDANSLY-UDUUFVARSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 656.7, ALogP 8.72, HBA 4, HBD 2, PSA 99.07, QED 0.25
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DTDINNGNEVHZRS-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 628.64, ALogP 7.94, HBA 4, HBD 2, PSA 99.07, QED 0.31
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCS(=O)(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: VQDSZALDDISTPV-IAGXLSCVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 678.72, ALogP 7.74, HBA 5, HBD 2, PSA 116.14, QED 0.26
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC2=NNNN2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IFWUAXZSONLVMY-RQDKSTKUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 668.71, ALogP 7.17, HBA 7, HBD 4, PSA 110.22, QED 0.23
Compound (SMILES): C[C@H](NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1)c1nnn[nH]1
InChIKey: SSFDSCROUPZZIQ-ZMEZJGNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.7, ALogP 8.13, HBA 6, HBD 2, PSA 116.23, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=N[C@]23CC[C@@H](C(C)(C)C)CC3)cc1)c1nnn[nH]1
InChIKey: SSFDSCROUPZZIQ-DNAZJDAQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 666.7, ALogP 8.13, HBA 6, HBD 2, PSA 116.23, QED 0.25
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: QSZJSUYLKJZUKX-OWWAFECUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 652.67, ALogP 7.57, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1
InChIKey: IRYZTIMDNVDWKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human TNKS-1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 269.31, ALogP 1.79, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): C[C@](O)(COc1ccccc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: LSZVTFLMUXBNKI-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 99.5 nM (pChEMBL 7)
Descriptors: MW 322.36, ALogP 2.28, HBA 4, HBD 1, PSA 73.56, QED 0.94
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: URFJTFLKZYWYJR-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 73.56, QED 0.93
Compound (SMILES): C[C@](O)(COc1cccc(F)c1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: YCQHDOUCTPXMLD-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 73.56, QED 0.93
Compound (SMILES): C[C@](O)(COc1ccccc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: DVYDOAZUHWNKGO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 73.56, QED 0.93
Compound (SMILES): C[C@](O)(COc1ccc(Cl)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: GJHJRGLJWHMEEG-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.81, ALogP 2.93, HBA 4, HBD 1, PSA 73.56, QED 0.91
Compound (SMILES): C[C@](O)(COc1cccc(Cl)c1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: ALPRHVRABPVNJO-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.81, ALogP 2.93, HBA 4, HBD 1, PSA 73.56, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccccc1Cl)C(=O)N1CCc2c(C#N)cccc21
InChIKey: HBOKTUYVRUPMDS-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 356.81, ALogP 2.93, HBA 4, HBD 1, PSA 73.56, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccc(Br)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: TUHLFBMOHFOMAY-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 401.26, ALogP 3.04, HBA 4, HBD 1, PSA 73.56, QED 0.86
Compound (SMILES): C[C@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: CYCYHRPVGBSSHF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.36, ALogP 3.3, HBA 4, HBD 1, PSA 73.56, QED 0.87
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)cc1
InChIKey: HELNSFBKNADYJI-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 145.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.39, ALogP 2.29, HBA 5, HBD 1, PSA 82.79, QED 0.89
Compound (SMILES): COC(=O)c1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)cc1
InChIKey: GCUMDODJOAYRHG-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 133.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 380.4, ALogP 2.06, HBA 6, HBD 1, PSA 99.86, QED 0.8
Compound (SMILES): C[C@](O)(COc1ccc(-c2cocn2)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: ALLJOJGFZFRYAA-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 179.4 nM (pChEMBL 6.75)
Descriptors: MW 389.41, ALogP 2.93, HBA 6, HBD 1, PSA 99.59, QED 0.72
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1)C(=O)N1CCc2c(C#N)cccc21
InChIKey: VHLMFSNVTYEYOE-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 347.37, ALogP 2.15, HBA 5, HBD 1, PSA 97.35, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccccc1C(F)(F)F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: HKSQXYRDGXGQEU-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.36, ALogP 3.3, HBA 4, HBD 1, PSA 73.56, QED 0.87
Compound (SMILES): C[C@](O)(COc1ccccc1C#N)C(=O)N1CCc2c(C#N)cccc21
InChIKey: SKDVDQLYZLGNFP-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 347.37, ALogP 2.15, HBA 5, HBD 1, PSA 97.35, QED 0.91
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1C#N)C(=O)N1CCc2c(C#N)cccc21
InChIKey: WDYAMQDMOIBNMY-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 365.36, ALogP 2.29, HBA 5, HBD 1, PSA 97.35, QED 0.9
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1Br)C(=O)N1CCc2c(C#N)cccc21
InChIKey: PUEJFRHBDUMKFW-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 419.25, ALogP 3.18, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): Cc1cc(F)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: AMSHGNLYOCWZQJ-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 354.38, ALogP 2.72, HBA 4, HBD 1, PSA 73.56, QED 0.92
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1Br)C(=O)N1CCc2c(C#N)cccc21
InChIKey: BHRLUDBBBQADLO-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 426.27, ALogP 2.91, HBA 5, HBD 1, PSA 97.35, QED 0.81
Compound (SMILES): C[C@](O)(COc1ccc(C#N)cc1F)C(=O)N1CCc2c(C#N)cccc21
InChIKey: QIWDCQGAKYSSDT-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 365.36, ALogP 2.29, HBA 5, HBD 1, PSA 97.35, QED 0.9
Compound (SMILES): COc1cc(C#N)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: XZFPQYCBABIEMG-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 377.4, ALogP 2.16, HBA 6, HBD 1, PSA 106.58, QED 0.86
Compound (SMILES): COc1cc(Cl)ccc1OC[C@](C)(O)C(=O)N1CCc2c(C#N)cccc21
InChIKey: VVOLULWSSXEMRK-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 365.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.83, ALogP 2.94, HBA 5, HBD 1, PSA 82.79, QED 0.85
Compound (SMILES): COc1ccc(OC[C@](C)(O)C(=O)N2CCc3c(C#N)cccc32)c(F)c1
InChIKey: GZWMIPIQOGEGRP-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from full length human AR expressed in COS cells after 3.5 hrs by liquid scintillation counting
Measurement: IC50 = 426.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.38, ALogP 2.43, HBA 5, HBD 1, PSA 82.79, QED 0.87