lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: XESHLCLROHUHDE-IWCJZZDYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS2168 from human recombinant adenosine A2A receptor
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 372.39, ALogP -0.54, HBA 10, HBD 4, PSA 163.33, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccccc1
InChIKey: XCXCNPNUEPMYRS-WUKNDPDISA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human brain adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 417.51, ALogP 4.73, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)Oc2ccccc2)C1C#Cc1ccccc1
InChIKey: ZAJVFTUISXBGJC-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human brain adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 463.53, ALogP 5.11, HBA 5, HBD 1, PSA 64.63, QED 0.32
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HWOQTUCFGYJWSE-KYFSNAEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 628.81, ALogP 2.2, HBA 11, HBD 2, PSA 146.56, QED 0.23
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: FENXDXHDXYVGRJ-BLVKFPJESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from wildtype BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.89, ALogP 3.94, HBA 7, HBD 0, PSA 78.6, QED 0.59
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C4CCCN4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: AADMNWCNQHDIIN-NRSZHQCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.6, ALogP 4.28, HBA 7, HBD 2, PSA 77.79, QED 0.57
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C4CCCN4C)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: WOPLKWAXRNVSIH-BGTNVORWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 495.63, ALogP 4.62, HBA 7, HBD 1, PSA 69, QED 0.56
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(-c4ccc(F)cc4)cc3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FLQCKSZQICZFTJ-CRWLQCRJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 508.6, ALogP 4.53, HBA 6, HBD 2, PSA 63.21, QED 0.53
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: NXIFURPIEMTFDK-RPBOFIJWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 506.59, ALogP 5.66, HBA 6, HBD 1, PSA 65.76, QED 0.38
Compound (SMILES): CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(-c4ccccn4)cc3)C2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: IMAUNKVLBVGFPP-AVPLEESXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 491.6, ALogP 3.78, HBA 7, HBD 2, PSA 76.1, QED 0.57
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RJKWLGFYXTZMOU-RPWUZVMVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.58, ALogP 4.92, HBA 7, HBD 1, PSA 78.65, QED 0.43
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: YJKJONYHUVOTFQ-SJORKVTESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.48, ALogP 2.9, HBA 7, HBD 1, PSA 92.64, QED 0.64
Compound (SMILES): CNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: DQFNGRAFDBVDLV-MSOLQXFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 445.5, ALogP 3.36, HBA 7, HBD 1, PSA 78.65, QED 0.62
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N(C)C)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ZNIQWHVCKCNVBG-MOPGFXCFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.53, ALogP 3.38, HBA 7, HBD 0, PSA 69.86, QED 0.56
Compound (SMILES): CCCNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: UCYLIYHRIYBQSE-UXHICEINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.56, ALogP 4.14, HBA 7, HBD 1, PSA 78.65, QED 0.54
Compound (SMILES): CC(C)Nc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: AUKUMMHSPFQOQZ-UXHICEINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.56, ALogP 4.14, HBA 7, HBD 1, PSA 78.65, QED 0.56
Compound (SMILES): CC(C)CNc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: IJQXLEZKLKKSOQ-RTWAWAEBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.58, ALogP 4.38, HBA 7, HBD 1, PSA 78.65, QED 0.52
Compound (SMILES): CCCC(C)Nc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: ZWZLBWWZYMAAHW-RRNUJPESSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.61, ALogP 4.92, HBA 7, HBD 1, PSA 78.65, QED 0.47
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2NC2CCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: QJQYBZVMIOMBFK-YADHBBJMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 499.59, ALogP 4.67, HBA 7, HBD 1, PSA 78.65, QED 0.52
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2NC2CCCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: JFNPYCMXTZAUPP-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.62, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.48
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N2CCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: MLQFZVYOUUFHRI-RTWAWAEBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 485.57, ALogP 3.92, HBA 7, HBD 0, PSA 69.86, QED 0.52
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.O=P(O)(O)O
InChIKey: ZPIAAFIYOPWWJL-RFPXDPOKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.38
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccncc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DDJSHBKEHPMIMN-YADHBBJMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 508.56, ALogP 4.45, HBA 8, HBD 1, PSA 91.54, QED 0.4
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2NCc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RAOMHNKWWFBJME-RPWUZVMVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.6, ALogP 4.93, HBA 7, HBD 1, PSA 78.65, QED 0.36
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N(C)c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PDQXUZVSAWDXMU-RPWUZVMVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 521.6, ALogP 5.08, HBA 7, HBD 0, PSA 69.86, QED 0.34
Compound (SMILES): CN1Cc2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VVLIAXMHAHVQJY-RTWAWAEBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 466.51, ALogP 5.24, HBA 6, HBD 1, PSA 48.69, QED 0.57
Compound (SMILES): CN1C(=N)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PKHSNGRHNBTWRQ-MOPGFXCFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 479.51, ALogP 5.06, HBA 6, HBD 2, PSA 72.54, QED 0.55
Compound (SMILES): O=C1NC2=N[C@@H]3CCC[C@@H]3N2c2nn(Cc3ccc(C(F)(F)F)cc3)c(Nc3ccccc3)c21
InChIKey: CEQUWYSHZDRSFW-MSOLQXFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 466.47, ALogP 4.53, HBA 6, HBD 2, PSA 74.55, QED 0.59
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: WJVTWLKHNHMVDM-MOPGFXCFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 498.48, ALogP 5.02, HBA 6, HBD 1, PSA 65.76, QED 0.51
Compound (SMILES): CN1Cc2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ILFFTTUGGQUCPP-FTJBHMTQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 475.6, ALogP 5.28, HBA 7, HBD 1, PSA 61.58, QED 0.43
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@H]1CCC[C@H]12
InChIKey: RJKWLGFYXTZMOU-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 489.58, ALogP 4.92, HBA 7, HBD 1, PSA 78.65, QED 0.43
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ncccc4F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CBBDWKAKYFYQCS-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.41
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cc(F)ccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PBNFUTYTYCXIQS-VWNXMTODSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.41
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FSIOOOYSAVPZLQ-RPWUZVMVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.41
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@H]1CCC[C@H]12
InChIKey: BBIPVJCGIASXJB-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.38
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: BBIPVJCGIASXJB-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.38
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Oc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VCNXCXUEGVZEBI-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.56, ALogP 5.11, HBA 7, HBD 0, PSA 75.85, QED 0.35
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Oc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CYDWGGROPDQYNW-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.55, ALogP 5.25, HBA 7, HBD 0, PSA 75.85, QED 0.33
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: UUDXWZNIEMXNPC-PKTZIBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 524.63, ALogP 5.47, HBA 7, HBD 0, PSA 66.62, QED 0.32
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XORXDGMRIFGYPJ-RPWUZVMVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 506.59, ALogP 4.91, HBA 6, HBD 0, PSA 66.62, QED 0.36
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Cc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: KUPUBLOJLYEZET-RPWUZVMVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full lenght human PDE4A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 524.58, ALogP 5.05, HBA 6, HBD 0, PSA 66.62, QED 0.34
Compound (SMILES): c1ccc(CC2CCN(CC3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: RARIHZNXYDKHDG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 413.56, ALogP 5.26, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): c1ccc(CN2CCN(CC3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: QKLBWFBWMSIHHB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.55, ALogP 4.12, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): c1ccc(CC2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: UYTAEJUXLDFEPH-VSGBNLITSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.61, ALogP 5.79, HBA 3, HBD 0, PSA 21.7, QED 0.59
Compound (SMILES): c1ccc(CN2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: YIECJFDJCQNWNM-KAYWLYCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.6, ALogP 4.65, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ccc(CC2CCN(C[C@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: UYTAEJUXLDFEPH-WUFINQPMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 419.61, ALogP 5.79, HBA 3, HBD 0, PSA 21.7, QED 0.59
Compound (SMILES): c1ccc(CN2CCN(C[C@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: YIECJFDJCQNWNM-RRPNLBNLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 420.6, ALogP 4.65, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ccc(CC2CCN(CC3COC(C4CCCCC4)(C4CCCCC4)O3)CC2)cc1
InChIKey: FWDUPNYADPOYEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.66, ALogP 6.21, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): c1ccc(CN2CCN(CC3COC(C4CCCCC4)(C4CCCCC4)O3)CC2)cc1
InChIKey: SVBMSXDWBHSPJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 426.65, ALogP 5.08, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): c1ccc(CC2CCN(CC3COC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: IDWFOHZCDPPWEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.63, ALogP 5.97, HBA 3, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): c1ccc(CN2CCN(CC3COC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: MCGVURXYCQBYSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.62, ALogP 4.84, HBA 4, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): c1ccc(CC2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: UZCWAVQPQQKHPK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.7, ALogP 6.69, HBA 3, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): c1ccc(CN2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: SOSAYRMXFLVLKA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.69, ALogP 5.55, HBA 4, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): c1ccc(CC2CCN(CC3CCC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: BJDXGMTWLRAACB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.59, ALogP 6.06, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): c1ccc(CN2CCN(CC3CCC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: AHOQPKNCYXWBKI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 412.58, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): O=C1C(CN2CCC(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: GSIYIELKTQIWKO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.6, ALogP 5.91, HBA 2, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): O=C1C(CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: RMUBLIPLPBHVJG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.59, ALogP 4.77, HBA 3, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O[C@H]1[C@@H](CN2CCC(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CMNXERCIDWAPPX-UHSQPCAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.62, ALogP 5.7, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@H]1[C@@H](CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: AZUVKMJOVZWFAQ-NAKRPHOHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 426.6, ALogP 4.56, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): O[C@@H]1[C@@H](CN2CCC(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CMNXERCIDWAPPX-GGXMVOPNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.62, ALogP 5.7, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@@H]1[C@@H](CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: AZUVKMJOVZWFAQ-LEAFIULHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 426.6, ALogP 4.56, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): OCC(CN1CCC(Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1
InChIKey: CPOIFTHUTWZTPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.58, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): OCC(CN1CCN(Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1
InChIKey: BIJVKMCWAYQCHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 416.57, ALogP 3.97, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): c1ccc(CC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QMHXSIDSHIUBER-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 385.55, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): c1ccc(CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WGZMEYJQURFGQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 150 mins by liquid scintillation counting method
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 386.54, ALogP 4.61, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): COC(=O)CC1N=C(c2cccc3[nH]ccc23)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: RARZHTSXOQRRPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged BRD4 bromodomain 2 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.45, ALogP 3.52, HBA 7, HBD 1, PSA 94.39, QED 0.51
Compound (SMILES): CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
InChIKey: RYVLOOXFFIFQEN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of poly-His tagged CREBBP (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 299.37, ALogP 1.84, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): O=C(NO)c1csc(-c2cccnc2)n1
InChIKey: XXMNXKFDTRMRKI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 221.24, ALogP 1.32, HBA 5, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(NO)c1csc(-c2cnccn2)n1
InChIKey: WJZRBUGPROURNF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 82250 nM (pChEMBL 4.079999923706055)
Descriptors: MW 222.23, ALogP 0.72, HBA 6, HBD 2, PSA 88, QED 0.58
Compound (SMILES): O=C(NO)c1csc(-c2ccc(Br)cc2)n1
InChIKey: JOGIMHFEZMVAJP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 17460 nM (pChEMBL 4.760000228881836)
Descriptors: MW 299.15, ALogP 2.69, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(NO)c1csc(Cc2ccccc2)n1
InChIKey: JUYPUKFIMJDYEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 83580 nM (pChEMBL 4.079999923706055)
Descriptors: MW 234.28, ALogP 1.85, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(NO)c1csc(C(c2ccccc2)c2ccccc2)n1
InChIKey: BLCXDWQIYQRKMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 47660 nM (pChEMBL 4.320000171661377)
Descriptors: MW 310.38, ALogP 3.44, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=C(NO)c1csc(-c2ccccc2)n1
InChIKey: LPFLSWGOOBVKBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 220.25, ALogP 1.93, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): O=C(NO)c1coc(-c2ccccc2)n1
InChIKey: UZDQXRPJNGOVDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 29870 nM (pChEMBL 4.53000020980835)
Descriptors: MW 204.19, ALogP 1.46, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(-c2ccc(Br)cc2)n1
InChIKey: KHPRTOQUGAUDCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 14470 nM (pChEMBL 4.840000152587891)
Descriptors: MW 283.08, ALogP 2.22, HBA 4, HBD 2, PSA 75.36, QED 0.65
Compound (SMILES): O=C(NO)c1coc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: TXHNXBSXQZDEJE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 29480 nM (pChEMBL 4.53000020980835)
Descriptors: MW 280.28, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(C(c2ccccc2)c2ccccc2)n1
InChIKey: GWPYKHNHSJVJEX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 93890 nM (pChEMBL 4.03000020980835)
Descriptors: MW 294.31, ALogP 2.97, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(-c2cccs2)n1
InChIKey: HJQZGXABNBZCDG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 36510 nM (pChEMBL 4.440000057220459)
Descriptors: MW 210.21, ALogP 1.52, HBA 5, HBD 2, PSA 75.36, QED 0.58
Compound (SMILES): O=C(NO)c1coc(-c2ccccc2Br)n1
InChIKey: ZCSYZQQYWDNMCG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 22630 nM (pChEMBL 4.639999866485596)
Descriptors: MW 283.08, ALogP 2.22, HBA 4, HBD 2, PSA 75.36, QED 0.65
Compound (SMILES): O=C(NO)c1coc(-c2ccc(Cl)cc2)n1
InChIKey: KHHYTDYDQPEPGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 19560 nM (pChEMBL 4.710000038146973)
Descriptors: MW 238.63, ALogP 2.11, HBA 4, HBD 2, PSA 75.36, QED 0.62
Compound (SMILES): O=C(NO)c1coc(-c2ccc(F)cc2)n1
InChIKey: CYTNKKXCGVFEJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 23750 nM (pChEMBL 4.619999885559082)
Descriptors: MW 222.18, ALogP 1.6, HBA 4, HBD 2, PSA 75.36, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(C(=O)NO)co2)cc1
InChIKey: DCILHVKLPHCSLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 32890 nM (pChEMBL 4.480000019073486)
Descriptors: MW 234.21, ALogP 1.47, HBA 5, HBD 2, PSA 84.59, QED 0.62
Compound (SMILES): O=C(NO)c1coc(-c2ccc3ccccc3c2)n1
InChIKey: SAZKVZYUJRPYFI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 254.25, ALogP 2.61, HBA 4, HBD 2, PSA 75.36, QED 0.54
Compound (SMILES): COc1ccc2cc(-c3nc(C(=O)NO)co3)ccc2c1
InChIKey: HAPWXFMEXBTXSE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 22470 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.27, ALogP 2.62, HBA 5, HBD 2, PSA 84.59, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NO)co2)cc1
InChIKey: MPEGCSAXWPCBMY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 40070 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.77, HBA 4, HBD 2, PSA 75.36, QED 0.59
Compound (SMILES): O=C(NO)c1coc(-c2cccc(-c3ccccc3)c2)n1
InChIKey: ZPGZYUVXPSVMBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 19080 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.28, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1noc(-c2ccccc2)n1
InChIKey: BVDIIJNIFXOYPB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.17, ALogP 0.86, HBA 5, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): O=C(NO)c1noc(-c2ccc(Br)cc2)n1
InChIKey: LONJOCSUEOBGAW-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 37310 nM (pChEMBL 4.429999828338623)
Descriptors: MW 284.07, ALogP 1.62, HBA 5, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): O=C(NO)c1noc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: NIECGZBCOUQQHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 14870 nM (pChEMBL 4.829999923706055)
Descriptors: MW 281.27, ALogP 2.52, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1.Cl
InChIKey: LJTSJTWIMOGKRJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using RHKKAc peptide as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-GGXPGOJBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human KDAC8 using FAM-labelled substrate B incubated for 60 mins by microfluidic chip-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-RCJHGTSTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2ccc(cc2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: RNHTWMJDLDLLGM-TWZYLPHCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.7, ALogP 3.24, HBA 8, HBD 2, PSA 113.93, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C[C@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-JEWRLFTDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human KDAC8 using FAM-labelled substrate B incubated for 60 mins by microfluidic chip-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: OKRMIOKQUOUFAU-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.39, ALogP 4.64, HBA 5, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): CC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: ZYKUIDMDDKEFEK-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.39, ALogP 4.64, HBA 5, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): O=C(c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1)C(F)(F)F
InChIKey: GRPPNXSZWWTWNR-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.36, ALogP 5.18, HBA 5, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): CC(O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: ZZGJPNKWPLRCPK-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 4.49, HBA 5, HBD 2, PSA 70.93, QED 0.57
Compound (SMILES): OC(c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1)C(F)(F)F
InChIKey: ZZZYDEGRMMAJQB-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.37, ALogP 5.03, HBA 5, HBD 2, PSA 70.93, QED 0.51
Compound (SMILES): OC(c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: MUVPOVUQKRVMAY-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.37, ALogP 5.75, HBA 5, HBD 2, PSA 70.93, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(-c3cccnc3C)nc3ccccc23)cc1
InChIKey: PWEAHUGAGZEDQA-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.44, ALogP 4.92, HBA 6, HBD 1, PSA 77, QED 0.49
Compound (SMILES): CCOC(=O)Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: TUSMLWZLFUAKOS-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 4.54, HBA 6, HBD 1, PSA 77, QED 0.49
Compound (SMILES): CCNC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: VYLBRDYQYRNXLN-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 4.19, HBA 5, HBD 2, PSA 79.8, QED 0.55
Compound (SMILES): O=C(NCCO)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: KKDLZQYRUMBYKW-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 3.16, HBA 6, HBD 3, PSA 100.03, QED 0.47
Compound (SMILES): O=C(NCCF)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: NMMWAXJZOIOBFL-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.42, ALogP 4.13, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): CONC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: RATPJQSBAWXPNE-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.4, ALogP 3.73, HBA 6, HBD 2, PSA 89.03, QED 0.52