lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFDILUOQELMYMS-JJNLEZRASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP -1.65, HBA 10, HBD 4, PSA 149.34, QED 0.52
Compound (SMILES): COc1ccc(-c2nsc(NC(C)=O)n2)cc1
InChIKey: PIOZHNVQJJOBJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.29, ALogP 2.17, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccncc2)c1
InChIKey: YDXZLBYHXZOWOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 666 nM (pChEMBL 6.177000045776367)
Descriptors: MW 386.48, ALogP 5.14, HBA 5, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)Nc3ccc(F)cc3)c3nnn(Cc4ccccc4F)c3n2)cc1
InChIKey: XMKOEROSRMQYPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.47, ALogP 5.17, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: VJOMUGCLHKOLJU-QLADTWODSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as hydrolysis of N-succinyl-Ala-Ala-Pro-Val-p-nitroanilide incubated for 2 hrs measured for 20 mins by microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 524.71, ALogP 3.48, HBA 4, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: PXQUHYSYFWQRMF-LJQANCHMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5546.26 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.54, ALogP 5.67, HBA 6, HBD 2, PSA 106.34, QED 0.35
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C)c1cccc(C(F)(F)F)c1
InChIKey: HKSCEHNRNXWQAZ-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Calcium Flux Assay Using Fluorometric Imaging Plate Reader (FLIPR) Assay: Test compounds were prepared by adding 90 μL of HBSS/20 mM HEPES/0.1% BSA buffer to 2 μL of serially diluted compounds. To prepare serial dilutions, 10 mM stocks of compounds were prepared in 100% DMSO. The compound dilution plate was set up as follows: well #1 received 29 μL of stock compound and 31 μL DMSO. Wells 2-10 received 40 μL of DMSO. After mixing, 20 μL of solution from well #1 was transferred into well #2, followed by 1:3 serial dilutions out 10 steps. 2 μL of diluted compound was transferred into duplicate wells of 384 well "assay plate" and then 90 μL of buffer was added. After incubation, both the cell and "assay" plates were brought to the FLIPR and 20 μL of the diluted compounds were transferred to the cell plates by the FLIPR. Compound addition was monitored by the FLIPR to detect any agonist activity of the compounds. Plates were then incubated for 30 minutes at room temperature protected from light. After the incubation, plates were returned to the FLIPR and 20 μL of 4.5× concentrated agonist was added to the cell plates. During the assay, fluorescence readings were taken simultaneously from all 384 wells of the cell plate every 1.5 seconds. Five readings were taken to establish a stable baseline, then 20 μL of sample was rapidly (30 μL/sec) and simultaneously added to each well of the cell plate. The fluorescence was continuously monitored before, during and after sample addition for a total elapsed time of 100 seconds.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 550.54, ALogP 6.59, HBA 6, HBD 2, PSA 106.34, QED 0.27
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: LNDDRUPAICPXIN-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in rat B103 cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 30 mins followed by LPA induction by FLIPR Calcium 4 dye-based fluorometric analysis
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 456.5, ALogP 6.25, HBA 5, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: PJGAJJXOHFAPKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 365.37, ALogP -0.08, HBA 7, HBD 2, PSA 137.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: QRZINRLKWFDVJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.41, ALogP -1.22, HBA 7, HBD 3, PSA 171.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccccc2Cl)ccc1=O
InChIKey: PMWUNOUYGKVOCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: HKLAZZGHXOBEGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3106 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.84, ALogP -0.35, HBA 7, HBD 2, PSA 145.4, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: LWJSKBAKYBBUDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 416.39, ALogP -1.09, HBA 9, HBD 2, PSA 188.54, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1
InChIKey: WYAGXSPFPUDAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 400.44, ALogP -1.19, HBA 7, HBD 3, PSA 157.43, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)NNC(=O)c2ccco2)ccc1=O
InChIKey: GHKIBXCILCIHBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.32, ALogP -1.45, HBA 7, HBD 3, PSA 153.5, QED 0.58
Compound (SMILES): CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)C(C)(C)C1
InChIKey: UEWDXVXIAYQDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.45, ALogP -0.32, HBA 10, HBD 2, PSA 162.45, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccccc2)ccc1=O
InChIKey: OTCKHYLWSHPIMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4364 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.44, ALogP 1.24, HBA 7, HBD 1, PSA 117.05, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(Cn3ccc(=O)c(S(N)(=O)=O)c3)nc3ccccc3c2=O)cc1
InChIKey: BEWVRRPBYFCICQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.47, ALogP 1.55, HBA 7, HBD 1, PSA 117.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cn(Cc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)ccc1=O
InChIKey: MKQVOVIOPCZDPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4563 nM (pChEMBL 5.340000152587891)
Descriptors: MW 442.88, ALogP 1.9, HBA 7, HBD 1, PSA 117.05, QED 0.52
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: QCDYVPJGOGJLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3226 nM (pChEMBL 5.489999771118164)
Descriptors: MW 335.39, ALogP 0.75, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2)ccc1=O
InChIKey: XCXDQRTXFPUSSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.78, ALogP 0.79, HBA 5, HBD 2, PSA 111.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1=O
InChIKey: LRXCGFYOSHVODE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 386.77, ALogP 0.7, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1=O
InChIKey: XBSWVSBTGPVAJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4065 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.33, ALogP 0.04, HBA 7, HBD 2, PSA 154.4, QED 0.57
Compound (SMILES): CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXYZJXCNTMMWEO-BERHBOFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from Sprague-Dawley rat dopamine D2-like receptor after 90 mins
Measurement: Ki = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 478.66, ALogP 4.16, HBA 6, HBD 3, PSA 91.48, QED 0.45
Compound (SMILES): CCN1CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1
InChIKey: GVFQHBBRWBJGNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 506.61, ALogP 5.13, HBA 7, HBD 3, PSA 121.62, QED 0.41
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: CLPJEHNKARSBTP-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q08188
Assay: Inhibition of transglutaminase 3
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 477.61, ALogP 2.24, HBA 5, HBD 2, PSA 94.64, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: KIXPGDKIFBCUEN-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of transglutaminase 2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 477.61, ALogP 4.16, HBA 4, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: KYVYJVRZPFRADU-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of transglutaminase 1
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 513.04, ALogP 3.76, HBA 5, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIKey: OWDSSINHZRXMBO-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of transglutaminase 1
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.53, ALogP 2.21, HBA 6, HBD 3, PSA 122.83, QED 0.26
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: IZPKBOCWCKUXSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.28, ALogP 2.94, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1Cl
InChIKey: BVNLODZNYSUPTH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 402.86, ALogP 2.84, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): COc1ccc2c(C=C3C(=O)NC(=S)NC3=O)cccc2c1
InChIKey: HNBLDVOULRZFLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.35, ALogP 1.76, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)NC1=S
InChIKey: NASLGRREAVKNNT-FMIVXFBMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.28, ALogP 4.07, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: JUWUZLUBIRHYMM-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]Iodopindolol from beta 2 adrenergic receptor after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): COc1cnc(-c2cnc3ccccc3c2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: CIUATZJWGJGLPW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 371.4, ALogP 2.98, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): COc1cnc(/C=C/c2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PVVJMBBQASQRAX-QPJJXVBHSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.38, ALogP 3.08, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: PRPGMEHVPYNUSF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.4, ALogP 2.69, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): COc1cnc(NCc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VUVUREKZWANTPW-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.39, ALogP 2.38, HBA 5, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): COc1cnc(Nc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KEEOFKPCOCGLAA-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.37, ALogP 2.51, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): COc1cnc(OCc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: AECVPUDXLSQNOL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(Oc2ccccc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: RSGFGKYUTXQOFV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 336.35, ALogP 2.56, HBA 5, HBD 2, PSA 89.13, QED 0.76
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)nc1-c1cc2c([nH]1)CCNC2=O
InChIKey: VGNSQEJXQARLLC-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CK1-gamma 2 using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 32 uM ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.37, ALogP 2.48, HBA 5, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1cnc(CCc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KNGBZHZRBXFQLV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.41, ALogP 3.3, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: KPGMXAQTPURKMK-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.38, ALogP 3.09, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): COc1cnc(COc2ccc(F)cc2F)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: BIDPCEXNMCKHCG-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)c(F)c2)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: GMIKNOQZLHKCFH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.37, ALogP 3.23, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2ccc(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: WYOFSHLAFWJJAZ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1-alpha using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 8 uM ATP
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.41, ALogP 3.4, HBA 4, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COc1cnc(COc2cc(F)c(F)cc2C)cc1-c1cc2c([nH]1)CCNC2=O
InChIKey: FVNNTRZFDXTUGO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1-delta using biotin[long chain]-KKRRRAL{pS}VATLPGL substrate in presence of 11 uM ATP
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 399.4, ALogP 3.54, HBA 4, HBD 2, PSA 76.24, QED 0.69
Compound (SMILES): CCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: MWKXYRJSVHPPLM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.43, ALogP 3.33, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CCCCCCCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: UBHBDSABSVVUTP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.45, ALogP 3.72, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C1NC(=O)C(CCCCCCCC(F)(F)F)(Cc2ccccc2)C(=O)N1
InChIKey: FUYXUEFCWRUMHG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.4, ALogP 3.87, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: BGJNPKHDPBUJSP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O
InChIKey: YXQWYGVDVQBPGA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.48, ALogP 3.73, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(C)C)C(=O)NC(=O)NC2=O)cc1
InChIKey: JSEADFAWCUECMR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.51, ALogP 3.98, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): COc1ccc(CC2(CCCCCCCC(F)(F)F)C(=O)NC(=O)NC2=O)cc1
InChIKey: GISWZMJMNJMSEO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.42, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QOOXCQFWUYVSGU-RPBOFIJWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y247F mutant expressed in HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 613.57, ALogP 6.11, HBA 5, HBD 2, PSA 76.9, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KIWPQCODGUAEAZ-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of radioligand [3H]osanetant at human NK3 Y247F mutant expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 674.68, ALogP 6.64, HBA 5, HBD 0, PSA 73.82, QED 0.27
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YUERFHADRHAZBK-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 597.58, ALogP 7.14, HBA 4, HBD 1, PSA 56.67, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC[C@H](O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HCGIROBRNBTDFG-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 583.55, ALogP 6.75, HBA 4, HBD 1, PSA 56.67, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LIDGXLMPYMRQQO-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 690.68, ALogP 5.62, HBA 6, HBD 1, PSA 94.05, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LWENKLDZCHEYBQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 660.66, ALogP 6.26, HBA 5, HBD 0, PSA 73.82, QED 0.29
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CCC3(CC2)OCCS3(=O)=O)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DGDAEJXIYKFTSC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 687.68, ALogP 6.92, HBA 6, HBD 0, PSA 79.81, QED 0.27
Compound (SMILES): N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1
InChIKey: BLZNLOLTHDUEOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)c(F)c1
InChIKey: YSIQBSLZQKNAIY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor in human T47D cells by alkaline phosphatase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.34, ALogP 2.6, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): COc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: IENLGMOXAQMNEH-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.47, ALogP 2.22, HBA 10, HBD 1, PSA 114.01, QED 0.6
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(O)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: IIMAXKTVRBGIQC-BZELSPTLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 507.12, ALogP 3.29, HBA 5, HBD 3, PSA 84.91, QED 0.5
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21
InChIKey: RLOWKBDVAAZKDU-BNELJYNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 99.8 nM (pChEMBL 7)
Descriptors: MW 454.52, ALogP 1.07, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1N3[C@H](OC1(C)C)C(C)(C)O[C@@H]32
InChIKey: QTQGYSVCGUESKY-LRVQYYJASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RTOXIYMJLZFAIX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP2 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 526.62, ALogP 3.15, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: CFKBNYUHQSQBSX-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CN1
InChIKey: XZWIFDZVMQYDHZ-PGRDOPGGSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490.99, ALogP 1.52, HBA 5, HBD 3, PSA 116.84, QED 0.55
Compound (SMILES): O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IMFLKRNUSHCDBK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 391.95
Compound (SMILES): Cl.Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
InChIKey: JTQUHGRGBNXQDN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1cccc(Sc2ccccc2N2CCNCC2)c1C.Cl
InChIKey: HHVBUSGGPUQAOP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
InChIKey: RJOWFEDJGNNCDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
InChIKey: CAVNQHZFZKMWIY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxy-3-cyanocoumarin after 28 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 318.87, ALogP 4.21, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CCOC(=O)c1c(O)cc(O)cc1O
InChIKey: UBOJATHNUASNAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of human LXR-alpha transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 80760 nM (pChEMBL 4.090000152587891)
Descriptors: MW 198.17, ALogP 0.98, HBA 5, HBD 3, PSA 86.99, QED 0.62
Compound (SMILES): Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1
InChIKey: PXQNLQLMRMROSB-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2 expressed in AV-12 cells in presence of glutamate EC90 concentration by FLIPR assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 402.12, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of mGlu5 assessed as inhibition of glutamate-induced calcium mobilization by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)CCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: GIZUBEWPWIDDGU-NQPBXATLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse AChE by colorimetric Ellman assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 861.95, ALogP 6.91, HBA 14, HBD 6, PSA 215.23, QED 0.04
Compound (SMILES): O=C(O)CCC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YFQNCPFXYSSUEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman assay
Measurement: IC50 = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 397.52, ALogP 4.07, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Inhibition of mouse CRTH2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
InChIKey: WCIGMFCFPXZRMQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-tagged LRRK2 A2016T mutant expressed in baculovirus assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 399.43, ALogP 5.11, HBA 4, HBD 1, PSA 64.11, QED 0.46
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Selectivity interaction (Enzyme panel (Eurofins-Panlabs radioligand binding assays)) EUB0000751a SLC28A2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: CYGOQLUBSPEPOI-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 using Biotin- KKKVSRSGLYRSPSMPENLNRPR as substrate after 30 mins by DELFIA assay in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 407.48, ALogP 2.26, HBA 10, HBD 2, PSA 116.81, QED 0.58
Compound (SMILES): CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3cnc(C)cn3)cc2n1
InChIKey: VRBFJTUHFBTQRQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.48, ALogP 3.58, HBA 8, HBD 1, PSA 115.13, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: GAKQARXXOLKBGC-OCOZRVBESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.44, ALogP 5.92, HBA 5, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: HCISJKNVUOHNQX-OCEACIFDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(/C(N)=N/O)cc2)cc1
InChIKey: HTYBLKDBXIVZAV-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of PCP after 1 hr by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.49, ALogP 0.92, HBA 7, HBD 4, PSA 154.55, QED 0.14
Compound (SMILES): Cn1cc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IRLDBZIGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): Cc1nc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-NQIIRXRSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-28 from human SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Cc1nc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-WIYYLYMNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4ccccc4)(c4ccccc4)N3)n2)cc1
InChIKey: MPQQLIGMXDXMJD-MUUNZHRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-28 from human SSTR3 transfected in CHO cells after 60 to 90 mins
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 484.58, ALogP 6.88, HBA 2, HBD 3, PSA 56.5, QED 0.26
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity against human recombinant SSTR3 expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation in presence of SS-14 by time-resolved fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AMGIVPHBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-CUNXSJBXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-WXVAWEFUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cn1cc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: HPOMENOMMOWITC-XMMPIXPASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.56, ALogP 4.34, HBA 6, HBD 3, PSA 92.14, QED 0.34
Compound (SMILES): Cc1nc(C2(c3noc(C)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: HDVFNFJNBVGCNA-HXUWFJFHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 496.51, ALogP 4.26, HBA 8, HBD 3, PSA 134.34, QED 0.33
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: FRWHMBLUCGXEQQ-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Cn1cc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): Cn1nnnc1-c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1
InChIKey: UWEWDAUOURLDRE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells by beta-lactamase reporter gene assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 480.5, ALogP 2.99, HBA 10, HBD 0, PSA 123.98, QED 0.53
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34