lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12
InChIKey: LSRYXWRLTUFERQ-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.56, ALogP 2.9, HBA 9, HBD 1, PSA 106.06, QED 0.51
Compound (SMILES): COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
InChIKey: RECVUKARQVUVBY-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.45, ALogP 3.82, HBA 6, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1
InChIKey: ZAOJHZGIRKVCBH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Fluorescence Polarization (FP) Assay: Fluorescent polarization experiments were performed as follows. Briefly, the fluorescence polarization experiments were read on an Ultra Evolution 384-well plate reader (Tecan) with the 485 nm excitation and 535 nm emission filters. The fluorescence intensities parallel (Intparallel) and perpendicular (Intperpedicular) to the plane of excitation were measured in parallel perpendicular black 384-well NBS assay plates (Corning) at room temperature (20° C). The background fluorescence intensities of blank samples containing the references buffer were subtracted and steady-state fluorescence polarization was calculated using the equation: P=(Intparallel Gintperpendicular)/(Intparallel+Gintperpendicular), and the correction factor G (G=0.998 determined empirically) was introduced to eliminate differences in the transmission of vertically and horizontally polarized light. All fluorescence polarization values were expressed in millipolarization units (mP).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.36, ALogP 4.79, HBA 3, HBD 3, PSA 102.5, QED 0.43
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1
InChIKey: AFUSGLDYQSDIEU-NQIIRXRSSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.56, ALogP 2.9, HBA 6, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: SGTICZUBRHDIMI-QKDODKLFSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 665.1, ALogP 2.73, HBA 7, HBD 6, PSA 203.99, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)c1cccc(=S)n1O)C(=O)O
InChIKey: CGTALJWGXQTLPE-RXMQYKEDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 242.26, ALogP 0.66, HBA 5, HBD 3, PSA 91.56, QED 0.53
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(=S)n1O
InChIKey: MUTGTTZIVAJIJK-GFCCVEGCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac) fluorogenic acetylated peptide substrate by fluorometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 304.33, ALogP 2.01, HBA 5, HBD 3, PSA 91.56, QED 0.59
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CN1CCOCC1
InChIKey: VKEAJEPLJIBNFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 451.38, ALogP 5.14, HBA 7, HBD 1, PSA 55.46, QED 0.52
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CN1CCCCC1
InChIKey: IOIYMIJFZBAFTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.41, ALogP 6.29, HBA 6, HBD 1, PSA 46.23, QED 0.45
Compound (SMILES): CN1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1
InChIKey: YVKSIINQVAYIQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.42, ALogP 5.05, HBA 7, HBD 1, PSA 49.47, QED 0.52
Compound (SMILES): CCN1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1
InChIKey: JWXZCEDDPQFPQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.45, ALogP 5.44, HBA 7, HBD 1, PSA 49.47, QED 0.46
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CN1CCNCC1
InChIKey: LYVTZCGGMMILJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.39, ALogP 4.71, HBA 7, HBD 2, PSA 58.26, QED 0.53
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CNC1CCCCC1
InChIKey: LVFQIBCYIICVLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 463.43, ALogP 6.73, HBA 6, HBD 2, PSA 55.02, QED 0.38
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CNc1ccccc1Cl
InChIKey: MOMKOOVUTOVGDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.83, ALogP 7.57, HBA 6, HBD 2, PSA 55.02, QED 0.26
Compound (SMILES): S=c1oc(Cc2ccccc2Nc2c(Cl)cccc2Cl)nn1CNc1cccc(Cl)c1
InChIKey: VJDKRXXRVLAOCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 peroxidase activity assessed as reduction of PGG2 to PGH2 by measuring oxidized TMPD level by colorimetric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.83, ALogP 7.57, HBA 6, HBD 2, PSA 55.02, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccccc2)=CC1c1ccc(C)cc1
InChIKey: WVBSXFXYFWMWMR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of rat Cav1.2 channel in rat mesenteric artery assessed as relaxation of 70 mM K+ induced contraction
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 333.43, ALogP 4.56, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3CN(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: RRLYHXUPURJIJM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.55, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3CN3CCCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: WJVDTQHJZJKLMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.59, ALogP 4.57, HBA 8, HBD 2, PSA 110.82, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3CN3CCOCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: VPODDVIXQZTAJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 505.59, ALogP 3.81, HBA 9, HBD 2, PSA 120.05, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(N(C)C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: XXNVWTNREKGECR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 449.52, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN(C)C)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DPPWGFZLKKSGLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 463.55, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN4CCCC4)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RNFKCZDHBABOPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 489.59, ALogP 4.57, HBA 8, HBD 2, PSA 110.82, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(CN4CCOCC4)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: LHYODZLDZIQFCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.59, ALogP 3.81, HBA 9, HBD 2, PSA 120.05, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3N(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: CSFCQZGWCYRHAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 449.52, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3CN(C)C)nc2-c2ccc3ncnn3c2)n1
InChIKey: XHCKXJQTGAAHKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 463.55, ALogP 4.04, HBA 8, HBD 2, PSA 110.82, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3CN3CCCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: WKDQUOATEFNKLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 489.59, ALogP 4.57, HBA 8, HBD 2, PSA 110.82, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3CN3CCOCC3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RARPNWVPJDMGQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by radioisotopic assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 505.59, ALogP 3.81, HBA 9, HBD 2, PSA 120.05, QED 0.34
Compound (SMILES): COc1cc2c(CCNC(C)=O)c(C)[nH]c2cc1Cl
InChIKey: GJIFXQUAUXBPKZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 280.75, ALogP 2.82, HBA 2, HBD 2, PSA 54.12, QED 0.9
Compound (SMILES): CCCNC(=O)CCCc1cccc2c1SCCO2
InChIKey: GAGHAWGRMAYWML-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to MT2 receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 279.4, ALogP 3.02, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)c3c2c1[C@@H](CNC(C)=O)CC3
InChIKey: DUNRUGPYEDPFRL-LLVKDONJSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at MT2 receptor (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 330.38, ALogP 2.52, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(C(C)=O)C3)c2c1
InChIKey: RBINAFTXZHPTNU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 272.35, ALogP 2.9, HBA 2, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CCCCCCOc1ccc2c(c1)C(CCNC(C)=O)CCO2
InChIKey: BXWHWWURZHTYJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 319.45, ALogP 4.04, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCc3ccccc3)cc12
InChIKey: NWHYEFMMIIPWTL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.44, ALogP 3.86, HBA 2, HBD 2, PSA 54.12, QED 0.61
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12
InChIKey: MHHGKHQMERPLBC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 352.43, ALogP 3.69, HBA 3, HBD 2, PSA 63.35, QED 0.58
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCc2ccccc2)c1
InChIKey: VJIVACBGAAEDPS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at MT2 receptor (unknown origin) expressed in mouse NIH3T3 cells assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.47, ALogP 3.66, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1
InChIKey: DXEATJQGQHDURZ-DEDYPNTBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Inhibition of EPAC1 (unknown origin) assessed as cAMP-mediated GEF activity
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 330.78, ALogP 3.8, HBA 6, HBD 1, PSA 91.28, QED 0.52
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCOS(=O)(=O)[O-])CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: AZRKCUAZCXBMFI-QCEYTSCOSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Transactivation of human GP-BAR1 transfected in HEK293T cells assessed as induction of intracellular cAMP production after 18 hrs by cAMP responsive element containing luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.72, ALogP 4.85, HBA 5, HBD 3, PSA 104.06, QED 0.35
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=NCC(F)(F)CN12
InChIKey: YMCAEGQLCUHXHN-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.4, ALogP 3.56, HBA 6, HBD 1, PSA 72.44, QED 0.65
Compound (SMILES): CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(=N)N3)s2)c1
InChIKey: VKVMIZCLMUKTTA-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVNLDAEFC-Eu-amide FRET peptide substrate (BACE-HTRF assay). BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light. Inhibitor compounds, prepared at 3x the desired final concentration in 1xBACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0.1% Brij-35) supplemented with 7.5% DMSO were pre-incubated with an equal volume of autoBACE-2 enzyme diluted in 1xBACE assay buffer (final enzyme concentration 1 nM) in black 384-well NUNC plates for 30 minutes at 30 C. The assay was initiated by addition of an equal volume of the QSY7-EISEVNLDAEFC-Eu-amide substrate (200 nM final concentration, Km=8 uM for 4 uM for autoBACE-2) prepared in 1xBACE assay buffer supplemented with 7.5% DMSO and incubated for 90 minutes at 30 C.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 408.94, ALogP 2.85, HBA 5, HBD 2, PSA 86.15, QED 0.75
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc([C@]34C[C@H]3CCSC(N)=N4)c2)nc1
InChIKey: XEVKKTZIPHIWIU-AUUYWEPGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2 in rat INS-1E cells assessed as TMEM27 cleavage preincubated for 2 hrs followed by doxycycline addition measured after 46 hrs by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.45, ALogP 2.87, HBA 6, HBD 2, PSA 104.16, QED 0.87
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COC[C@H]2S1(=O)=O
InChIKey: IQUBPELHSBAKON-RDTXWAMCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 catalytic domain using QSY7-EISEVNLDAEFC-Eu-amide as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by time-resolved FRET assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 470.43, ALogP 1.2, HBA 7, HBD 3, PSA 137.37, QED 0.61
Compound (SMILES): Cc1cc([C@H]2CC3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: APXCHRRPLFZFMP-WETSXSAHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318).
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 365.4, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)COCC1(F)F
InChIKey: BAVSGDZAGDONMG-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 assessed as inhibition of amyloid beta (1 to 40) production after 18 to 20 hrs by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.8, ALogP 3.36, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)F)COC1
InChIKey: HCATWODWZYGFTA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.78, ALogP 2.84, HBA 5, HBD 2, PSA 89.6, QED 0.85
Compound (SMILES): NC1=NC(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)(F)F)COC1
InChIKey: KBYCQYPXPIXAHW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 398.77, ALogP 3.13, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIKey: BQFHTVUWPJXLOW-VQTJNVASSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of wild type APP751 (unknown origin) expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 449.41, ALogP 3.58, HBA 6, HBD 2, PSA 113.39, QED 0.7
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1cc([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c(F)cn1
InChIKey: VAFUDQUXHDFJQT-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-1 activity as a function of the test compound concentration.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1
InChIKey: MTNQDQUYJFDVLS-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-1 activity as a function of the test compound concentration.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: KUEUDMYMTXDGEE-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 430.79, ALogP 3.66, HBA 5, HBD 2, PSA 89.6, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nc1
InChIKey: KDQIGIVWGQPWCQ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.34, ALogP 2.19, HBA 6, HBD 2, PSA 113.39, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(N)=N1
InChIKey: FZFJUKOAGOAQFB-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 388.41, ALogP 2.78, HBA 6, HBD 2, PSA 109.09, QED 0.72
Compound (SMILES): CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIKey: LMHDJRUKZXENER-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE1 HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contains an N-terminal QSY7 moiety that serves as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence is low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme. Inhibition of BACE1 cleavage of the QSY7-APPswe-Eu substrate by inhibitors is manifested as a suppression of 620 nm fluorescence.Varying concentrations of inhibitors at 3Ã¿ the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 catalytic domain (3 nM in 10 ul) for 30 minutes at 30° C. in reaction buffer containing 20 mM Na-Acetate pH 5.0, 10% glycerol, 0.1% Brij-35 and 7.5% DSMO. Reactions are initiated by addition of 10 ul of 600 nM QSY7-APPswe-Eu substrate (200 nM final) to give a final reaction volume of 30 ul in a 384 well Nunc HTRF plate. The reactions are incubated at 30° C. for 1.5 hours. The 620 nm fluorescence is then read on a Rubystar HTRF plate reader (BMG Labtechnologies) using a 50 millisecond delay followed by a 400 millisecond acquisition time window. Inhibitor IC50 values are derived from non-linear regression analysis of concentration response curves. Ki values are then calculated from IC50 values using the Cheng-Prusoff equation using a previously determined um value of 8 uM for the QSY7-APPswe-Eu substrate at BACE1. The compounds of Examples 1, 2, and 3 were measured in this assay and each exhibited a Ki value of less than about 5 nM.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.91, ALogP 2.91, HBA 6, HBD 2, PSA 114.51, QED 0.76
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CCCCC2)C(=N)N1
InChIKey: QTKARDGAUMDUCL-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: HTRF FRET Assay: A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contains an N-terminal QSY7 moiety that serves as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence is low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme Inhibition of BACE1 cleavage of the QSY7-APPswe-Eu substrate by inhibitors is manifested as a suppression of 620 nm fluorescence.Varying concentrations of inhibitors at 3x the final desired concentration in a volume of 10 ul are preincubated with purified human BACE1 catalytic domain (3 nM in 10 ul) for 30 minutes at 30° C. in reaction buffer containing 20 mM Na-Acetate pH 5.0, 10% glycerol.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 478.98, ALogP 4.04, HBA 5, HBD 3, PSA 112.01, QED 0.62
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(N)=N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F
InChIKey: LKDWXLBCDHUZRF-HXPMCKFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.4, ALogP 1.33, HBA 7, HBD 1, PSA 96.94, QED 0.8
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DMQQCOUKAKOETB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 409.45, ALogP 3.42, HBA 6, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: XJTRLXOYVLLXSW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 427.44, ALogP 3.56, HBA 6, HBD 2, PSA 100.86, QED 0.45
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: XFUQHOZROCWRPB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.46, ALogP 3.29, HBA 7, HBD 2, PSA 124.65, QED 0.44
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)c3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: DWSOANWHFBDNON-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 452.48, ALogP 2.52, HBA 7, HBD 3, PSA 143.95, QED 0.36
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: QTLKLCPPTSFJJH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 425.52, ALogP 3.96, HBA 6, HBD 2, PSA 83.79, QED 0.41
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: VPHCXQPQVJOCBW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.51, ALogP 4.09, HBA 6, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RCSCIBVOJWMCMR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.53, ALogP 3.83, HBA 7, HBD 2, PSA 107.58, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)c3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RBPXTOJQWAMHDU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 468.55, ALogP 3.05, HBA 7, HBD 3, PSA 126.88, QED 0.33
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: LASDRZSKVSSTHA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.45, ALogP 3.6, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1
InChIKey: CBMSONXQCKJZMA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.44, ALogP 3.74, HBA 7, HBD 1, PSA 90, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: GELDVSOPZYZMDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.46, ALogP 3.47, HBA 8, HBD 1, PSA 113.79, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: UHUSHIOIJAXDND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38-alpha expressed in Escherichia coli using ATF2 as substrate by radioisotope-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.48, ALogP 2.7, HBA 8, HBD 2, PSA 133.09, QED 0.41
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1
InChIKey: OLPZCEMLNOKNSW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 443.51, ALogP 4.54, HBA 7, HBD 1, PSA 72.93, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2)n1
InChIKey: HMSOXHQGIBFTQM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of GST-fused recombinant human ALK5 expressed in baculovirus-infected insect Sf9 cells using casein as substrate by radioisotope-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.53, ALogP 4.27, HBA 8, HBD 1, PSA 96.72, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)n(-c2ccc(CC(=O)O)cc2)n1
InChIKey: LVQACGVZQVZERP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 551.64, ALogP 5.8, HBA 7, HBD 3, PSA 118.37, QED 0.21
Compound (SMILES): CCOCCNc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: GITDAMOZKGMYFL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 600.76, ALogP 6.13, HBA 8, HBD 3, PSA 101.91, QED 0.17
Compound (SMILES): CCC(=O)Nc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)c1
InChIKey: MTZXACFSSRTFNH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 584.72, ALogP 6.03, HBA 7, HBD 3, PSA 109.75, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)c2ccccc12)c1cc(F)cc(N2CCOCC2)c1
InChIKey: SEPXXPRIUVSBJV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.55, ALogP 3.78, HBA 6, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): O=C(NC[C@H](O)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: UDNBJJYTYGBAIK-VIFPVBQESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 432.19, ALogP 1.05, HBA 6, HBD 4, PSA 107.37, QED 0.51
Compound (SMILES): O=C(NC[C@@H](O)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: UDNBJJYTYGBAIK-SECBINFHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 432.19, ALogP 1.05, HBA 6, HBD 4, PSA 107.37, QED 0.51
Compound (SMILES): O=C(NCCO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: URAXWUIKOKKDBK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 402.17, ALogP 1.69, HBA 5, HBD 3, PSA 87.14, QED 0.66
Compound (SMILES): O=C(NCCCO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: UJOHMVNVNZUHCV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.19, ALogP 2.08, HBA 5, HBD 3, PSA 87.14, QED 0.5
Compound (SMILES): O=C(NC(CO)CO)c1ncncc1Nc1ccc(I)cc1F
InChIKey: MDDNDJOIPTWYHD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 432.19, ALogP 1.05, HBA 6, HBD 4, PSA 107.37, QED 0.51
Compound (SMILES): O=C(NC[C@H](O)CO)c1nc(Cl)ncc1Nc1ccc(I)cc1F
InChIKey: CDGIQRUGHAEJFI-QMMMGPOBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 466.64, ALogP 1.7, HBA 6, HBD 4, PSA 107.37, QED 0.38
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2ncn1C[C@H](O)CO
InChIKey: UNDDRDUPXYCODB-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2ncn1C[C@@H](O)CO
InChIKey: UNDDRDUPXYCODB-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): O=c1c2c(Nc3ccc(I)cc3F)cncc2cnn1C[C@H](O)CO
InChIKey: MXABEVYDQHVOES-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 456.21, ALogP 1.63, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): Cc1nn(C[C@H](O)CO)c(=O)c2c(Nc3ccc(I)cc3F)cncc12
InChIKey: ZMQBHUBJRQGSDG-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 in human COLO205 cells
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 470.24, ALogP 1.94, HBA 7, HBD 3, PSA 100.27, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)COc2cccc3ncccc23)c(C)c1
InChIKey: ICYUTXXGSIPDTN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.5, ALogP 3.91, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3[nH]ncc23)c(C)c1
InChIKey: NSSNFTZCXTZOJA-HNNXBMFYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 372.49, ALogP 3.27, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3ncccc23)c(C)c1
InChIKey: LJZPOWGCPYWKLA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.52, ALogP 3.94, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2ccc(C)c3ncccc23)c(C)c1
InChIKey: ZVJNKNVFIGJJKR-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.54, ALogP 4.25, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3nc(C)ccc23)c(C)c1
InChIKey: KMTXECNIIFSCRN-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.54, ALogP 4.25, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): C[C@@H](COc1cccc2ncccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: SCKSPPPQUIFEJM-NSHDSACASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.76, ALogP 4.94, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: JTUWLJUHILAUBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 474.15, ALogP 2.77, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc2ccccc2oc1=O
InChIKey: KRTYKJZNFGMMCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 357.49, ALogP 5.4, HBA 3, HBD 0, PSA 50.52, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: YQHUCPNDZXMPSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 403.07, ALogP 3.85, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): CCC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: RZJKXCKANIANFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cell microsomes assessed as p-tyramine conversion to resorufin and H2O2 after 15 mins by fluorimetric assay
Measurement: IC50 = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 290.28, ALogP 2.23, HBA 5, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1O
InChIKey: SHVRAFGUKKOKIO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of Cdc7/Dbf4 (unknown origin) using 3 uM of ATP as substrate by AlphaScreen assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 250.28, ALogP 2.09, HBA 6, HBD 1, PSA 72.31, QED 0.84