lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(-c2ccc3nc(Nc4cnn(C5CCN(C)CC5)c4)nc(OC4(C)CC4)c3n2)c(C)n1
InChIKey: YOUKZWVJRYVMNM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.6, ALogP 4.24, HBA 10, HBD 1, PSA 106.77, QED 0.43
Compound (SMILES): CC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: DVPNULTUOZDRIJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.48, ALogP 2.15, HBA 7, HBD 2, PSA 102.06, QED 0.7
Compound (SMILES): Cn1c(C(=O)CC(=O)Nc2cccc3c2CCCN3Cc2ccc(OC3CCNCC3)cc2)cc2ccccc21
InChIKey: NPUGOBSSVHSLLD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 536.68, ALogP 5.47, HBA 6, HBD 2, PSA 75.6, QED 0.23
Compound (SMILES): Cc1cc(=O)n(C2CCNCC2)nc1-c1ccccc1
InChIKey: TWZULJZXADJJPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to recombinant human NSD3 PWWP1 domain (247 to 398 residues) by SPR analysis
Measurement: Kd = 731000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 269.35, ALogP 2.14, HBA 4, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: WRSMYUAIFIUQIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.39, ALogP 3.65, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: VKZVLYJRBPURRQ-GBWMPDFWSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 using H3K9 myristoyl-peptide substrate
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 812.18, ALogP 4.19, HBA 9, HBD 8, PSA 229.21, QED 0.04
Compound (SMILES): O=C(c1cccc(-c2cccc(F)c2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: LOKKUDVQCWLYJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP 2.97, HBA 6, HBD 1, PSA 79.84, QED 0.52
Compound (SMILES): O=C(O)CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OEDFPBMTASSOEI-STQMWFEESA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.33, ALogP 1.39, HBA 6, HBD 2, PSA 117.61, QED 0.63
Compound (SMILES): CC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIKey: NZSWEGSXCNWCED-BIBNKPHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2877.4 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.58, ALogP 5.48, HBA 3, HBD 0, PSA 49.74, QED 0.59
Compound (SMILES): CCCCN1CC2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O
InChIKey: YMFBGNXMISJRKO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.5, ALogP 4.73, HBA 2, HBD 1, PSA 48.57, QED 0.69
Compound (SMILES): N#Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4ccnc(N)n4)cc3F)c12
InChIKey: IGSCJRALLFHGQF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.33, ALogP 3.62, HBA 7, HBD 3, PSA 125.53, QED 0.49
Compound (SMILES): CNC(=O)NC(=N)NCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: AALRGEOVDQNARX-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.58, ALogP 1.91, HBA 5, HBD 7, PSA 154.46, QED 0.2
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2OC)c1C
InChIKey: JRRVFRXXGUNNAM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 504.55, ALogP 6.33, HBA 6, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(C#N)c4)cs3)cs2)cc(OC)c1
InChIKey: PTWISZOIGQGSSY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 420.52, ALogP 5.57, HBA 8, HBD 1, PSA 80.06, QED 0.44
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: BKRKIMDTJIQNPO-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.64, ALogP 2.69, HBA 5, HBD 7, PSA 154.46, QED 0.18
Compound (SMILES): O=C(OCc1cc(=O)c(O)c[nH]1)[C@H](Cc1ccccc1)NCc1ccccc1
InChIKey: TYPAFEATGBAQTG-IBGZPJMESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as diphenolase activity
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.43, ALogP 2.52, HBA 5, HBD 3, PSA 91.42, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nnc1OCCOC
InChIKey: VIHBVDINDVCXES-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.29, ALogP 0.69, HBA 7, HBD 2, PSA 95.18, QED 0.65
Compound (SMILES): C/C(=N\OCc1cc(C(=O)O)ccc1C#N)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(C)c1
InChIKey: VJMFGEFMXMBEIK-SAEPALGJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 440.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 605.57, ALogP 7.52, HBA 8, HBD 1, PSA 127.17, QED 0.14
Compound (SMILES): Nc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: MNWBOJOXZHPRQY-NGNRVXSZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 924.12, ALogP 5.33, HBA 7, HBD 5, PSA 183.04, QED 0.09
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)CSc2ccccc21
InChIKey: VUPUDTBKEMHLRG-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.23, ALogP 4.53, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCC(=O)NO
InChIKey: BPXGEDGFPFAGRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.34, ALogP 4.46, HBA 8, HBD 2, PSA 112.28, QED 0.24
Compound (SMILES): CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3cccnc3)n2)c1
InChIKey: YTJNTPMGNVPUOK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 11.63 nM (pChEMBL 7.929999828338623)
Descriptors: MW 424.55, ALogP 4.57, HBA 6, HBD 3, PSA 74.76, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)c(Cl)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: SJAUZFKPCNJCLQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 449.35, ALogP 6.24, HBA 4, HBD 3, PSA 82.28, QED 0.3
Compound (SMILES): CC(C)n1nc(C(=O)NC2C3CN(CCF)CC32)c2ccccc21
InChIKey: ZESXLTOVSLFNGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 330.41, ALogP 2.25, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): COCCOc1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: YMUQPZVRIVWORD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.27, ALogP 1.58, HBA 6, HBD 0, PSA 85.1, QED 0.67
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@@H]3CCOC3=O)c2C#N)cc1
InChIKey: UDLNTFXZFUPQKN-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 450.5, ALogP 4.96, HBA 7, HBD 1, PSA 97.13, QED 0.41
Compound (SMILES): Cc1sc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)nc1-c1ccccc1
InChIKey: SFRWXBFHDZIDRK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 23.34 nM (pChEMBL 7.630000114440918)
Descriptors: MW 418.37, ALogP 7.29, HBA 5, HBD 1, PSA 37.81, QED 0.38
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1cccnc1
InChIKey: NQAWHHJRUZJKLO-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 391.5, ALogP 4.2, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCCn4ccnc4[N+](=O)[O-])c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: CRGMPDDTRQBINV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 584.03, ALogP 4.32, HBA 12, HBD 1, PSA 138.93, QED 0.14
Compound (SMILES): COc1ccc2cc([C@@H](C)C(=O)Oc3cncc(Cl)c3)ccc2c1
InChIKey: IOZYRYXEKZKPMB-GFCCVEGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 10 mins by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.79, ALogP 4.61, HBA 4, HBD 0, PSA 48.42, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCC(O)CC4)c(C(=O)N4CCCCC4)c3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: AWMIUMADZIDOLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 615.69, ALogP 5, HBA 8, HBD 3, PSA 115.62, QED 0.26
Compound (SMILES): CC(C)=CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: BANMEAHPJHZJKZ-JEBQAFNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human sigma 1 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 271.4, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@@H]1CCCc2c1cc(C(=O)Nc1ccccc1)c(=O)n2C
InChIKey: JGGQUZLRSUXFRA-GFCCVEGCSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AHR in HEK293 cells assessed as nuclear translocation over cytosol incubated for 45 mins by Hoechst staining based assay
Measurement: EC50 = 0.137 nM (pChEMBL 9.859999656677246)
Descriptors: MW 296.37, ALogP 3.08, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): C/C=N/Nc1ccc(Nc2nc(NCC)c3nc[nH]c3n2)cc1
InChIKey: RWCNSLIANZOGMA-RMOCHZDMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using biotinylated EDPDYEWPSA as substrate incubated for 30 mins in presence of 33P-ATP by Scintillation Proximity Assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.37, ALogP 2.95, HBA 7, HBD 4, PSA 102.91, QED 0.41
Compound (SMILES): C[C@@H](Nc1ncnc2c1cc(N)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: ICYSRTWXEGHQLP-MRVPVSSYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.36, ALogP 2.68, HBA 7, HBD 3, PSA 111.85, QED 0.6
Compound (SMILES): O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIKey: BRMNBWQFOPPKRW-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/Cc1ccccc1Cl
InChIKey: ITLHPCAVJZIHTF-WSDLNYQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 367.84, ALogP 4.41, HBA 6, HBD 2, PSA 85.42, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3ccccc3)c2c1
InChIKey: ZZEQMSXTKAJTLH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 4.41, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Sc1ccc(CC(=O)OCC2CCN(C)CC2)cc1
InChIKey: GBXRUNJEPBUWFV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 457.64, ALogP 4.16, HBA 8, HBD 2, PSA 93.37, QED 0.41
Compound (SMILES): CSc1ccc(-c2cn3c(c2-c2ccc(F)cc2)CCC3)cc1
InChIKey: FQDDEASFJHPCEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.44, ALogP 5.63, HBA 2, HBD 0, PSA 4.93, QED 0.57
Compound (SMILES): COCC(=O)c1[nH]ncc1/C=C1\C(=O)Nc2ccccc21
InChIKey: DVRAGXHGWAKYIU-WDZFZDKYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 283.29, ALogP 1.73, HBA 4, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): CN(C)C1=NC2C(Br)=C(Br)C(Br)=C(Br)C2N1CCCCCC(=O)NO
InChIKey: IXQRERSKTSHMAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 607.97, ALogP 4.04, HBA 5, HBD 2, PSA 68.17, QED 0.27
Compound (SMILES): NC1CCN(c2c(-c3cc(Cl)cc(Cl)c3)cnc3ccccc23)CC1
InChIKey: LQQAGKUKYRVPHN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: cAMP Assay : Four days prior to the assay, 5,000 Chinese hamster ovary cells (CHO-K1, ATCC #CCL-61) stably expressing the human SSTR2 are plated in each well of a 96-well tissue culture-treated plate in Ham's F12 growth media (ThermoFisher #10-080-CM) supplemented with 10% donor bovine serum (Gemini Bio-Products #100-506), 100 U/mL penicillin; 100 ug/mL streptomycin; 2 mM L-glutamine (Gemini Bio-Products #400-110) and 0.2 mg/mL hygromycin B (GoldBio #31282-04-9). The cells are cultured at 37° C., 5% CO2 and 95% humidity. On the day of the assay, the media is aspirated and the cells are treated with 50 μL of 1.6 μM NKH477 (Sigma #N3290) plus various dilutions of compounds of the invention in assay buffer [1× Hank's Balanced Salt Solution (ThermoFisher #SH3058802), 0.5 mM HEPES pH 7.4, 0.1% bovine serum albumin, 0.2 mM 3-Isobutyl-1-methylxanthine (IBMX, VWR #200002-790)]. The cells are incubated for 20 minutes at 37° C. (the final concentration of the compounds of the invention are typically 0-10,000 nM). The cells are treated with 50 μL of lysis buffer (HRTF cAMP kit, Cisbio). The lysate is transferred to 384-well plates and cAMP detection and visualization antibodies are added and incubated for 1-24 hours at room temperature. The time-resolved fluorescent signal is read with a Tecan M1000Pro multiplate reader. The intracellular cAMP concentrations are calculated by regression to a standard curve and are plotted vs. the concentration of the compounds of the invention and the EC50 of the compounds are calculated using standard methods. All data manipulations are in GraphPad Prism v6.
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 372.3, ALogP 5.14, HBA 3, HBD 1, PSA 42.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KGAJCJXBEWLQDZ-UBHSHLNASA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by fluorescence polarization assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 434.41, ALogP -0.96, HBA 6, HBD 7, PSA 211.91, QED 0.23
Compound (SMILES): c1cncc(C[C@@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1
InChIKey: ALGQHHHCUISTSF-ILBGXUMGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCc1c(O[C@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: XTBZIUIJFUJIIS-WECGSMFPSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 704.81, ALogP 5.32, HBA 12, HBD 6, PSA 209.51, QED 0.06
Compound (SMILES): NC(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIKey: CXXIVOOWKXPHHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.52, ALogP 1.93, HBA 7, HBD 2, PSA 122.93, QED 0.46
Compound (SMILES): CCN(Cc1cc(C)n(CC2CC2)c(=O)c1)c1ccc(F)cc1
InChIKey: ZDQUFHKLYMTASK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.4, ALogP 3.73, HBA 3, HBD 0, PSA 25.24, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C
InChIKey: DUMYLCZRWGRTSX-QXLZSXQBSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human albumin assessed as dissociation constant
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2254.36
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)cc(O)cc3oc2c1OC
InChIKey: MSNBZJDNUYTCSF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.28, ALogP 2.38, HBA 7, HBD 2, PSA 98.36, QED 0.72
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(O)cc1
InChIKey: SQUANHXURULXMN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 563.68, ALogP 4.78, HBA 9, HBD 2, PSA 118.36, QED 0.22
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2ccccc2)CCC1(O)c1ccccc1
InChIKey: PNWIRUFZUVWQGP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.48, ALogP 2.53, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CCO)CC2)c2ccccc21.O=C(O)C(=O)O
InChIKey: QMIFANVJKKNLBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 330.43, ALogP 1.8, HBA 5, HBD 2, PSA 70.39, QED 0.88
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N4Cc5ccccc5C4)cc23)c1
InChIKey: WAKJOUVIVRSNKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.45, ALogP 4.32, HBA 3, HBD 2, PSA 69.22, QED 0.55
Compound (SMILES): O=C(c1cccc(-c2ccc(Cl)cc2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: GACVXCOZCJTWQN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.94, ALogP 3.48, HBA 6, HBD 1, PSA 79.84, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N[C@@H]1CCCN(c2ccc(N3CC4(COC4)C3)cc2)C1=O
InChIKey: IVRRSRDSAQPZOO-GOSISDBHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.47, ALogP 3.25, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc(Sc5cccnc5C(F)(F)F)c(N)n4)C[C@@H]32)n1
InChIKey: DHCWHONPQUFHTK-UVARLRKDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 493.58, ALogP 3.74, HBA 9, HBD 2, PSA 106.84, QED 0.55
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1O
InChIKey: HZVNYLLPQXXKPA-INIZCTEOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 402.5, ALogP 2.34, HBA 8, HBD 4, PSA 130.59, QED 0.45
Compound (SMILES): COc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: AZFJKCKOFYZDEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.53, ALogP 4.21, HBA 7, HBD 3, PSA 81.34, QED 0.42
Compound (SMILES): CCn1nnc(-c2sc(-c3cccc(F)c3)nc2O)n1
InChIKey: HOVUYEIYKRUBIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at cold activated human TRPM8 expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 291.31, ALogP 2.33, HBA 7, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): Cc1cc(-c2c3c(nc(C4CCCCC4)c2-c2nnn[nH]2)CCC(C(F)(F)F)C3)ccn1
InChIKey: ALFQKPZYXQRVDU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.49, ALogP 5.35, HBA 5, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): CN1CCCC1c1ccc(CNC(=O)c2cnnc(N3CC[C@]4(C3)OC(=O)Nc3ccc(Cl)c(F)c34)c2)cc1
InChIKey: LUWILBDCLREUSG-AALRHGRASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 551.02, ALogP 4.63, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc2)cc1)C(=O)O)C(=O)O
InChIKey: QGEWNDWZDBWWTM-YATWDLPUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1105.17
Compound (SMILES): CCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: VNTNAMBVXPTMQO-VEIFNGETSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 452.99, ALogP 3.63, HBA 5, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): CCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(Cl)ccc4O)cc(C)c3n2)cc1
InChIKey: OQGBWBIZJFJQOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 567.12, ALogP 5.21, HBA 8, HBD 2, PSA 111.55, QED 0.28
Compound (SMILES): CC1(C)C[C@@]2(C=O)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YKUGOAXJWMNFFZ-KUVPCWQVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 328.45, ALogP 3.9, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): O=C(c1cccc(-c2cccc(Cl)c2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: XZCRJWXNKBRQRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.94, ALogP 3.48, HBA 6, HBD 1, PSA 79.84, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3cc(F)cc(F)c3)C[C@@H]21
InChIKey: XEPIMNAFLOXIEZ-KIFLDFMFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 463.48, ALogP 1.04, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: MVRIKDZSRRUOED-PTXZYOPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1135.41
Compound (SMILES): CC(C)(C)[Si](F)(c1ccc(C(=O)NC[C@@H](NC(=O)CC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](Cc2nnn[nH]2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)C(C)(C)C
InChIKey: HHQOAFLDKQLGMR-RKGVGXALSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant PSMA (unknown origin)
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1467.6
Compound (SMILES): CCS(=O)(=O)N(c1ccc2c(c1)CCCN2C(=O)c1ccco1)S(=O)(=O)CC
InChIKey: QTKHHCNDODSNQM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.52, ALogP 2.38, HBA 6, HBD 0, PSA 104.97, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCCN5CCOCC5)cc4)nn23)cc1
InChIKey: IOBRLFTZHXZWPT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 31.13 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.57, ALogP 3.45, HBA 8, HBD 1, PSA 95.55, QED 0.41
Compound (SMILES): Nc1nn(Cc2ccc(Cn3cc(F)ccc3=O)cc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIKey: KZWKGQOVLZMLEU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 495.94, ALogP 3.32, HBA 7, HBD 2, PSA 104.17, QED 0.35
Compound (SMILES): CCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: LYZQOAAJRJXVBQ-MKESVXJSSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1053.43
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3COC)cc2)nc2cnccc12)C(N)=O
InChIKey: PSRRTGDKBPSMIB-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.53, ALogP 4.66, HBA 6, HBD 2, PSA 113.92, QED 0.4
Compound (SMILES): N=C(N)N1CCc2cc(NC(=O)Cc3ccccc3)ccc2C1
InChIKey: CJBKJAIFNAXQBI-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC as substrate measured for 20 mins by spectrophotometer analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 2.12, HBA 2, HBD 3, PSA 82.21, QED 0.6
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)c3c2CCOC3)cc1
InChIKey: NEFAWNHJRLNQCL-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.45, ALogP 1.73, HBA 6, HBD 0, PSA 59.83, QED 0.82
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]34C)[C@@H]2C1
InChIKey: CWHJIJJSDGEHNS-OFAMCIOVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.14, ALogP 5.49, HBA 4, HBD 4, PSA 115.06, QED 0.28
Compound (SMILES): Cc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: OYWNKAAPXTYEBN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-fused Tyk2 (888 to 1187 residues) (unknown origin) using FITC-AhxKKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in presence of ATP by Janus kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.81, ALogP 4.02, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(Oc2cc(NC)ncn2)cc1
InChIKey: QAITUQYVCCCHPJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.29, ALogP 2.44, HBA 5, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: FHAJBKJRGWQUEK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 434.45, ALogP 4.28, HBA 6, HBD 1, PSA 75.42, QED 0.52
Compound (SMILES): O=C(Nc1nnc(SCC2CCCC2)s1)c1c(Cl)nc2ccccn12
InChIKey: ZJFCXEZFEYTXFT-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.93, ALogP 4.37, HBA 7, HBD 1, PSA 72.18, QED 0.51
Compound (SMILES): C=CCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: GSYHQGDRZFDPGP-SQJMNOBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 417.55, ALogP 4.57, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COc1cccc2ccc(C(=O)NCc3ccc(C(=O)NO)cc3)nc12
InChIKey: PKWQVPMUGMNEBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 351.36, ALogP 2.29, HBA 5, HBD 3, PSA 100.55, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)c1ccc(Cl)cc1
InChIKey: ZTCIEKFXSXQJGY-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 286.71, ALogP 3.96, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: XFPVVPBGGPITCQ-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.5, ALogP 2.67, HBA 7, HBD 1, PSA 97.83, QED 0.68
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5cn(C)cn5)ccc4n3)cn2)CC1
InChIKey: VJLVHOVSPOSAPV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.56, ALogP 3.56, HBA 10, HBD 1, PSA 98.81, QED 0.47
Compound (SMILES): COC1=C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: WHQMXUCNTWGYSK-HQNIOCCESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.41, ALogP 3.61, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccc(Cl)cc6)c5c4)[nH]n3)cc2)CC1
InChIKey: KLDADIBUEQKGCP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 540.07, ALogP 5.89, HBA 6, HBD 3, PSA 90.87, QED 0.24
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LJUDIYPNWBIDNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by Ambit kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.4, ALogP 3.74, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIKey: WWFHYPIZXQYOEG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.39, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CC(N)C[Te]c1ccccc1
InChIKey: JESDTRFBYJMEGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 262.81
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1
InChIKey: FMMHYWMOZXVKBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.53, ALogP 5.22, HBA 5, HBD 2, PSA 83.83, QED 0.4
Compound (SMILES): CCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(OC)cc3)n2-c2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: YBEPJTWBUDUYLF-FJSCPDHXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 643.79, ALogP 6.11, HBA 9, HBD 3, PSA 137.04, QED 0.11
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CN1CCN(Cc2ccccc2)CC1
InChIKey: KBZBQWNBLHHFJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 394.54, ALogP 3.02, HBA 5, HBD 0, PSA 39.15, QED 0.8
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1C(N)=O
InChIKey: XUJJLAZKWNENHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 591.67, ALogP 5.18, HBA 9, HBD 3, PSA 157.18, QED 0.25
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCCC3)cc1)c(O)c2O
InChIKey: FATFJWGBJFSTGQ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) assessed as decrease in absorbance in presence of LDH, pyruvate kinase M2 and NADH by spectroscopic analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 464.5, ALogP 3.27, HBA 7, HBD 3, PSA 124.01, QED 0.4
Compound (SMILES): N=C1/C(=N\Nc2ccc(Cl)cc2)C(N)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: HKAIASHUPOJOEI-NGOZOIBASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by EIA kit method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 391.84, ALogP 1.52, HBA 7, HBD 4, PSA 150.02, QED 0.58
Compound (SMILES): CCN1C(=O)N2CCN=C2c2ccc(C(=O)NCc3cccnc3)cc21
InChIKey: LOTQKZNPINXQRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.39, ALogP 2.03, HBA 4, HBD 1, PSA 77.9, QED 0.92
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIKey: ICTQHAFVCTVMSW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.5, ALogP 5.65, HBA 4, HBD 1, PSA 65.94, QED 0.45
Compound (SMILES): CCc1nc2ccccc2n1-c1cnnc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: IQOYRUKHKXAAJW-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.37, ALogP 4.12, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIKey: PWVCMZGQEZUDNL-SWQDORGXSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 525.49, ALogP 0.35, HBA 11, HBD 5, PSA 185.87, QED 0.26
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2sc(N)nc21
InChIKey: XBXMXODWSVKKGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 434.91, ALogP 0.74, HBA 9, HBD 1, PSA 106.46, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(N3CN4CCC3CC4)CC2)c(C)c1
InChIKey: GVTSQCWXGPYGBL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP (unknown origin)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 377.55, ALogP 2.5, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): O=c1c2cnc(Nc3ccc(N4CCN(C5CC5)CC4)cc3)cc2ncn1-c1c(Cl)cccc1Cl
InChIKey: QNDLUSCGSBUDES-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 507.43, ALogP 5.12, HBA 7, HBD 1, PSA 66.29, QED 0.4