lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C
InChIKey: UMBDWDIRLTVPBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.57, ALogP 3.74, HBA 4, HBD 3, PSA 111.53, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(F)cc4F)c23)CC1
InChIKey: JVIAAKFJHTYMBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.47, ALogP 3.75, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cc(F)ccc4F)c23)CC1
InChIKey: LNJAGRYZQULLTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.47, ALogP 3.75, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4c(F)cccc4F)c23)CC1
InChIKey: WGEOSTJAAFWUKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.47, ALogP 3.75, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2ccccc2)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: ZSRQAHYBCDVDRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 545.64, ALogP 5.04, HBA 4, HBD 3, PSA 111.53, QED 0.29
Compound (SMILES): OC[C@@]12CCCN1C[C@@H](O)[C@@H](O)[C@@H]2O
InChIKey: VAJIQEORJZUVIB-LURQLKTLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): OC[C@]12CCCN1C[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: VAJIQEORJZUVIB-KZVJFYERSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): OC[C@@]12CCCN1C[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: VAJIQEORJZUVIB-UYXSQOIJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-galactopyranoside as substrate
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): O=C1CC[C@@]2(CO)[C@@H](O)[C@H](O)[C@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-BUJSFMDZSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mannopyranoside as substrate
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C1CC[C@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-VHKYIWFCSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mannopyranoside as substrate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C1CC[C@@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
InChIKey: YZZBTVIUKPMJNE-DHJWIAQBSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mannopyranoside as substrate
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 217.22, ALogP -2.56, HBA 5, HBD 4, PSA 101.23, QED 0.39
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: DMJDEZUEYXVYNO-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 224.26, ALogP 3.45, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): NNC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: DGUXGBQRBYBUOV-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 238.29, ALogP 2.36, HBA 2, HBD 2, PSA 55.12, QED 0.37
Compound (SMILES): NNC(=O)N/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: ABPZEAUEWPEWGH-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.31, ALogP 2.5, HBA 2, HBD 3, PSA 67.15, QED 0.45
Compound (SMILES): O=C(NO)N/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: CEMMJMOETZGKRZ-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 254.29, ALogP 3.01, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): O=C(N/C=C/c1ccc(-c2ccccc2)cc1)NOCc1ccccc1
InChIKey: IZGGVGDIJWIJQD-FOCLMDBBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.41, ALogP 4.76, HBA 2, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC(=O)SCC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: FXBVSHFHWHVDMP-FMIVXFBMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 296.39, ALogP 4.22, HBA 3, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): N#CSC/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: RNHLSXRRPWYSQC-SNAWJCMRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 251.35, ALogP 4.58, HBA 2, HBD 0, PSA 23.79, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)CCN1O
InChIKey: NHAZKNCESFYMDX-FOWTUZBSSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 40 mins by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 265.31, ALogP 3.36, HBA 2, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1N1CCCC1
InChIKey: WUHRMMZRCUTFEJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 237.73, ALogP 2.92, HBA 3, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1N1CCCCC1
InChIKey: ZOJAPHKKITYAEQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 251.76, ALogP 3.31, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1N1CCNCC1
InChIKey: YAQPMEHPGFKTPQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 252.75, ALogP 1.73, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NC(C)C
InChIKey: QDJSCBPEKKEDTB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 225.72, ALogP 3.14, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): CCNc1nc(C2CC2)nc(Cl)c1C
InChIKey: KVQJBQGATJINLY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 211.7, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NC1CCCC1
InChIKey: GGKZKJURQXVOMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.76, ALogP 3.67, HBA 3, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): CCCNc1nc(C2CC2)nc(Cl)c1C
InChIKey: YWNJZQBPACVEDC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 225.72, ALogP 3.14, HBA 3, HBD 1, PSA 37.81, QED 0.8
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCc1ccoc1
InChIKey: RLIAZDJRMOVJHT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 263.73, ALogP 3.52, HBA 4, HBD 1, PSA 50.95, QED 0.86
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCc1ccccc1
InChIKey: RGQNANRAONFRSL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 273.77, ALogP 3.93, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): C=C(F)CNc1nc(C2CC2)nc(Cl)c1C
InChIKey: URLNZAXHZXPDRT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 241.7, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.82
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCc1cnn(C)c1
InChIKey: IEEHRLCNQKDBRL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 277.76, ALogP 2.66, HBA 5, HBD 1, PSA 55.63, QED 0.87
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCCc1cnn(C)c1
InChIKey: RWFDVGSWRHABNR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.79, ALogP 2.7, HBA 5, HBD 1, PSA 55.63, QED 0.86
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCc1ccncc1
InChIKey: OOKYNEKWJWFBIG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 274.75, ALogP 3.32, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NC(C)c1ccncc1
InChIKey: PTJQMACYIOYGNS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.78, ALogP 3.88, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: KELFWDHFWUJTLV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using [histone H3 1 to 25 residues] and SAM substrate by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.66, ALogP 4.47, HBA 7, HBD 1, PSA 53.1, QED 0.53
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: JQJIDGVCXCBSHT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using [histone H3 1 to 25 residues] and SAM substrate by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.64, ALogP 4.08, HBA 7, HBD 1, PSA 53.1, QED 0.55
Compound (SMILES): NC(=S)N1Nc2onc(-c3ccccc3)c2C1c1ccc(Cl)cc1
InChIKey: MOBSUSSADOZQJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 356.84, ALogP 3.97, HBA 4, HBD 2, PSA 67.32, QED 0.68
Compound (SMILES): Cc1nc(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)sc1/N=N/c1ccccc1
InChIKey: CMCACCZPLBMCCH-QVIHXGFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 499, ALogP 8.11, HBA 8, HBD 1, PSA 78.91, QED 0.25
Compound (SMILES): Cc1ccc(/N=N/c2sc(N3Nc4onc(-c5ccccc5)c4C3c3ccc(Cl)cc3)nc2C)cc1
InChIKey: LTYJVWIUUPRQSW-NVQSTNCTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 513.03, ALogP 8.42, HBA 8, HBD 1, PSA 78.91, QED 0.24
Compound (SMILES): Cc1nc(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)sc1/N=N/c1ccc(Cl)cc1
InChIKey: FAGHOYJIBPHWDW-NVQSTNCTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 533.44, ALogP 8.77, HBA 8, HBD 1, PSA 78.91, QED 0.23
Compound (SMILES): Cc1nc(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)sc1/N=N/c1ccc(Br)cc1
InChIKey: JZDNGRPIYKFPEA-NVQSTNCTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 577.9, ALogP 8.87, HBA 8, HBD 1, PSA 78.91, QED 0.21
Compound (SMILES): COc1ccc(/N=N/c2sc(N3Nc4onc(-c5ccccc5)c4C3c3ccc(Cl)cc3)nc2C)cc1
InChIKey: SAFIGQSDYWPSHK-NVQSTNCTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 529.03, ALogP 8.12, HBA 9, HBD 1, PSA 88.14, QED 0.22
Compound (SMILES): Cc1nc(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)sc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIKey: OFLSOUOGMBYUTH-QVIHXGFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 544, ALogP 8.02, HBA 10, HBD 1, PSA 122.05, QED 0.13
Compound (SMILES): Cc1csc(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)n1
InChIKey: LMWCBORDAXLZBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 394.89, ALogP 5.7, HBA 6, HBD 1, PSA 54.19, QED 0.48
Compound (SMILES): N/N=C(\N)N1Nc2onc(-c3ccccc3)c2C1c1ccc(Cl)cc1
InChIKey: XAJQBMUPQSNIMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 354.8, ALogP 2.92, HBA 5, HBD 3, PSA 105.7, QED 0.28
Compound (SMILES): CC1=C(/N=N/c2ccccc2)N=C(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)NN1
InChIKey: LJEGIHKVTXIUOP-NVQSTNCTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 496.96, ALogP 6.16, HBA 9, HBD 3, PSA 102.44, QED 0.29
Compound (SMILES): CC1=C(/N=N/c2ccc(C)cc2)N=C(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)NN1
InChIKey: ASZPMAVPQJWMRR-QNEJGDQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 510.99, ALogP 6.47, HBA 9, HBD 3, PSA 102.44, QED 0.27
Compound (SMILES): CC1=C(/N=N/c2ccc(Cl)cc2)N=C(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)NN1
InChIKey: HLLNXWNOTOGVCS-QNEJGDQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) template primer
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 531.41, ALogP 6.82, HBA 9, HBD 3, PSA 102.44, QED 0.25
Compound (SMILES): Nc1nnc(NCc2c(Cl)cccc2Oc2ccccc2)[nH]1
InChIKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.76, ALogP 3.44, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)c3ncccc23)cc1
InChIKey: DWGPFSCAVFASNW-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation after 48 hrs by ThT assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 263.3, ALogP 3.82, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Br)c[nH]2)c[nH]1
InChIKey: KHJREOQCERRAME-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.15, ALogP 1.53, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(=O)n(CN(C)Cc3ccccc3)sc2n1
InChIKey: HIQDDYPYHODDTQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 313.43, ALogP 3.16, HBA 5, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CCOC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: DKPDYTIODYWMNJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 266.32, ALogP 1.64, HBA 6, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): O=C(O)CCCn1sc2ccccc2c1=O
InChIKey: XEAFJQMIKUQLNM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 237.28, ALogP 1.93, HBA 4, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): CC(C)CNC(=O)CCn1sc2ccccc2c1=O
InChIKey: UCRDVWLUARFZOZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 278.38, ALogP 2.23, HBA 4, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CC(C)CNC(=O)Cn1sc2ccccc2c1=O
InChIKey: RUHQYTOGDNRBIZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 264.35, ALogP 1.84, HBA 4, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): COCCNC(=O)Cn1sc2ccccc2c1=O
InChIKey: DAKIZACFFOMXOA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 266.32, ALogP 0.83, HBA 5, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NCc1ccccn1
InChIKey: QJSPSEGVVXPYRO-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 299.36, ALogP 1.77, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(-n3sc4ccccc4c3=O)n2)cc1
InChIKey: YWAKCMDUEHVUTF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.43, ALogP 4.48, HBA 5, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): COCCOc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: DJKUXMFCWZPRBP-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.62, ALogP 3.94, HBA 8, HBD 1, PSA 71.98, QED 0.45
Compound (SMILES): COCCCOc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIKey: ATTQPYMIPJMIJO-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.65, ALogP 4.33, HBA 8, HBD 1, PSA 71.98, QED 0.41
Compound (SMILES): COc1cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2cc1OCCCO
InChIKey: RADJIATWHSOFIG-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 457.62, ALogP 3.68, HBA 8, HBD 2, PSA 82.98, QED 0.44
Compound (SMILES): COc1cc2c(NCCCCCN3CCCC3)nc(N3CCCC3)nc2cc1OCCNC=O
InChIKey: XEXXRNACHCDBDP-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 470.62, ALogP 3.04, HBA 8, HBD 2, PSA 91.85, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCCCC3)c2cc1OC
InChIKey: GYZVUFQZNHISNP-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of human SETD8 catalytic domain expressed in Escherichia coli assessed as reduction in transfer of tritiated methyl group from [3H]SAM to biotinylated H4 (1 to 24) peptide substrate by scintillation proximity assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.62, ALogP 4.71, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cn(-c3cccc(C(F)(F)F)c3)nn2)c(C(F)(F)F)c1
InChIKey: IUULGICXVYCPOY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 isolated from human A549 cells after 15 mis by RP HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.28, ALogP 4.79, HBA 6, HBD 0, PSA 83.08, QED 0.33
Compound (SMILES): N#Cc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)nn2)cc1C(F)(F)F
InChIKey: ZDTSWELNOMCMMY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 isolated from human A549 cells after 15 mis by RP HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.29, ALogP 4.66, HBA 7, HBD 0, PSA 106.87, QED 0.31
Compound (SMILES): N#Cc1ccc(-n2nnc(COc3ccc([N+](=O)[O-])cc3C(F)(F)F)c2I)cc1C(F)(F)F
InChIKey: CIHSUXHITPXNLD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 isolated from human A549 cells after 15 mis by RP HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 583.19, ALogP 5.27, HBA 7, HBD 0, PSA 106.87, QED 0.18
Compound (SMILES): N#Cc1ccc(-n2cc(COc3ccc(C(F)(F)F)cc3)nn2)cc1C(F)(F)F
InChIKey: ADTABOFDVGLRSR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 isolated from human A549 cells after 15 mis by RP HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.29, ALogP 4.76, HBA 5, HBD 0, PSA 63.73, QED 0.58
Compound (SMILES): N#Cc1ccc(-n2cc(COc3cccc(C(F)(F)F)c3)nn2)cc1C(F)(F)F
InChIKey: WYOYVGRZNWZRKD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 isolated from human A549 cells after 15 mis by RP HPLC analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.29, ALogP 4.76, HBA 5, HBD 0, PSA 63.73, QED 0.58
Compound (SMILES): O=c1cc(COc2ccccc2)n(C2CC2)cc1Oc1cccc(Cl)c1Cl
InChIKey: SKGQKXBYVJIBRO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.28, ALogP 5.86, HBA 4, HBD 0, PSA 40.46, QED 0.52
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]cc1Oc1c(Cl)cccc1Cl
InChIKey: IDPWIDPJACBTDN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.21, ALogP 5.05, HBA 3, HBD 1, PSA 51.32, QED 0.69
Compound (SMILES): Cn1cc(Oc2c(Cl)cccc2Cl)c(=O)cc1COc1ccccc1
InChIKey: WTSHBJYATGCIKQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.24, ALogP 5.06, HBA 4, HBD 0, PSA 40.46, QED 0.62
Compound (SMILES): O=c1cc(COc2ccccc2)n(C2CC2)cc1Oc1c(Cl)cccc1Cl
InChIKey: CPAANCRWIMIPNU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.28, ALogP 5.86, HBA 4, HBD 0, PSA 40.46, QED 0.52
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]cc1Oc1cccc([N+](=O)[O-])c1Cl
InChIKey: IYCNNMBFHWWZJX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 372.76, ALogP 4.31, HBA 5, HBD 1, PSA 94.46, QED 0.51
Compound (SMILES): Cn1cc(Oc2cccc([N+](=O)[O-])c2Cl)c(=O)cc1COc1ccccc1
InChIKey: MUSWULLULUVTEK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 386.79, ALogP 4.32, HBA 6, HBD 0, PSA 83.6, QED 0.47
Compound (SMILES): O=c1cc(COc2ccccc2)n(C2CC2)cc1Oc1cccc([N+](=O)[O-])c1Cl
InChIKey: PNMVEXUEDWTPBF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 17640 nM (pChEMBL 4.75)
Descriptors: MW 412.83, ALogP 5.12, HBA 6, HBD 0, PSA 83.6, QED 0.4
Compound (SMILES): COCc1cc(=O)c(Oc2ccc(Cl)cc2)co1
InChIKey: DULLECHWNUKAKJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 266.68, ALogP 3.23, HBA 4, HBD 0, PSA 48.67, QED 0.85
Compound (SMILES): O=C(CCCCCCC[C@H](O)c1ccccc1)c1c(O)cc(O)cc1O
InChIKey: JLDJEUAXJKQYEX-KRWDZBQOSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal Sucrase using sucrose as substrate assessed as glucose release after 40 mins by glucose oxidase method
Measurement: IC50 = 94930 nM (pChEMBL 4.019999980926514)
Descriptors: MW 358.43, ALogP 4.45, HBA 5, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): O=C(CCCCCCC[C@H](O)c1ccccc1)c1c(O)cc(O)c(C(CCc2ccccc2)c2ccc(O)cc2O)c1O
InChIKey: SFMYZRWWBNWLBN-XIJSCUBXSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal Sucrase using sucrose as substrate assessed as glucose release after 40 mins by glucose oxidase method
Measurement: IC50 = 47410 nM (pChEMBL 4.320000171661377)
Descriptors: MW 584.71, ALogP 7.63, HBA 7, HBD 6, PSA 138.45, QED 0.06
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC1CCCCC1
InChIKey: LQEXJDNYURDVPL-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.5, ALogP 3.02, HBA 7, HBD 1, PSA 85.81, QED 0.76
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CCC(C)C
InChIKey: RBOXJZJAJOZKAZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.76
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC1CCCC1
InChIKey: JYDIFZAZOBIEIZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.47, ALogP 2.63, HBA 7, HBD 1, PSA 85.81, QED 0.78
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)C
InChIKey: WLRCFJPLUWMENY-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.44, ALogP 2.09, HBA 7, HBD 1, PSA 85.81, QED 0.8
Compound (SMILES): O=C(O)/C=C/C(=O)CN(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: PJAMZQQVFSQCDV-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 505.57, ALogP 4.36, HBA 7, HBD 4, PSA 128.2, QED 0.14
Compound (SMILES): O=C(O)c1ccnc(-c2c[nH]nn2)c1
InChIKey: XGBRXPYFGYDEMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.16, ALogP 0.56, HBA 4, HBD 2, PSA 91.76, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2ccccn2)c1
InChIKey: FRYSEKUUHUUJPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): Cn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ABSJQZWIHUPKMP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.19, ALogP 0.58, HBA 5, HBD 1, PSA 80.9, QED 0.77
Compound (SMILES): CCn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ZUWFLMGSVIVFFZ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.22, ALogP 1.06, HBA 5, HBD 1, PSA 80.9, QED 0.83
Compound (SMILES): Cc1cccc(-n2cc(-c3cc(C(=O)[O-])ccn3)nn2)c1.[K+]
InChIKey: NSPVLMIGKVGORM-UHFFFAOYSA-M
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.29, ALogP 2.34, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): O=C([O-])c1ccnc(-c2cn(Cc3ccccc3)nn2)c1.[K+]
InChIKey: QNYOPZPDPPRLFT-UHFFFAOYSA-M
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: WJDRQPCTXDWIML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of KDM3A (unknown origin) using H3(1-21)K9Me2-GGK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 2.28, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCOc3ccccc3)nn2)c1
InChIKey: VNWFVBKYDNHUKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: YGVOVZLNPVZTQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.36, ALogP 1.83, HBA 7, HBD 1, PSA 110.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: MDAYFFXJSSBQNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: CHWAPSKXJBOBBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)CC3)nn2)c1
InChIKey: ANQUCAXLTCZJAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)CC3)nn2)c1
InChIKey: CIUXWFJDEFQEFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)CC3)nn2)c1
InChIKey: GPIMYLGSSWKBOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: ZWYZYIJWJJUCJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.28, ALogP 0.44, HBA 6, HBD 1, PSA 101.21, QED 0.88
Compound (SMILES): CCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: FTSVVHXKAPPORY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 301.31, ALogP 0.83, HBA 6, HBD 1, PSA 101.21, QED 0.9
Compound (SMILES): CCCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: XJLJBXJAYCZGEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: AKIJYXIFELZBKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.35, ALogP 1.74, HBA 6, HBD 1, PSA 101.21, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: DMRXEVDQPBLDBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.38, ALogP 1.66, HBA 6, HBD 1, PSA 101.21, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: GJHLWPKIIBGQEY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.71
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: NCIQRMKKGHHIDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: QAMWHKMCPLOTNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.38, ALogP 2.13, HBA 6, HBD 1, PSA 101.21, QED 0.76
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: UDLIRBRLDRLGEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: BMDGMELYSLPYAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3(1-21)K9Me3-GGK-biotin substrate incubated for 15 mins by alpha screen assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.69
Compound (SMILES): CC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: RKFMLROPRMKHBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.91