lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc6c5OCO6)n4)cc3n2)cnc1OC
InChIKey: BCYRIDCXNMUOGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 525.53, ALogP 3.61, HBA 11, HBD 2, PSA 134.02, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: HMWDPZAVRMFJEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 560.67, ALogP 4.7, HBA 5, HBD 3, PSA 103.53, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1
InChIKey: NJIAKNWTIVDSDA-FQEVSTJZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.61, ALogP 2.23, HBA 8, HBD 2, PSA 109.34, QED 0.55
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)c3c2)C1
InChIKey: POHHLTTZWUKBKM-CVEARBPZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 445.53, ALogP 2.55, HBA 6, HBD 4, PSA 124.95, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2nnc([S+]([O-])Cc3cccnc3)o2)cc1
InChIKey: DPWDQMVREJKZHD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.34, ALogP 2.31, HBA 6, HBD 0, PSA 98.66, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(Nc4ccccc4N(C)S(C)(=O)=O)c4cc[nH]c4n3)cc2F)CC1
InChIKey: IGBZJJZEZHTAIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 538.65, ALogP 4.12, HBA 8, HBD 3, PSA 109.49, QED 0.31
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)c2)c(-c2cccc(O)c2)n1
InChIKey: XJHPVJKKJYUQGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 in presence of ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 523.63, ALogP 4.99, HBA 7, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): CN(C)[C@H]1CC[C@H](Oc2ncnc3sc4c(c23)[C@@H](CCC#N)CC4)CC1
InChIKey: UPRSMFSVVWXPPV-KKUMJFAQSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) by Ambit kinase assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.52, ALogP 4.28, HBA 6, HBD 0, PSA 62.04, QED 0.79
Compound (SMILES): COCCS(=O)(=O)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LMQVVTANQIEXJB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.74, ALogP 1.81, HBA 6, HBD 0, PSA 82.29, QED 0.84
Compound (SMILES): NC(=O)[C@@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)c1ccccc1
InChIKey: GYJNKJXPIZGNEA-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.44, ALogP 2.68, HBA 7, HBD 3, PSA 141.54, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DWVNDWLEQPEXAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 416.42, ALogP 2.27, HBA 8, HBD 1, PSA 147.42, QED 0.37
Compound (SMILES): COC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: XJCJWWVZSBIFHP-WHMXIXPISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.56, ALogP 1.55, HBA 6, HBD 4, PSA 130.75, QED 0.38
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C#N)cnc43)cc2OC)cn1
InChIKey: ZFDZNZIKVJWBKQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.43, ALogP 3.34, HBA 8, HBD 0, PSA 95.08, QED 0.47
Compound (SMILES): NNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ISGSNMZURKCBMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 402.39, ALogP 0.7, HBA 8, HBD 3, PSA 176.24, QED 0.24
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: NFIDBBKGYMAWPL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.77, ALogP 3.09, HBA 5, HBD 0, PSA 74.87, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)N1Cc2[nH]nc(-c3cc4ccccc4[nH]3)c2C12CCC2
InChIKey: KRQRPQYGKOHAFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.5, ALogP 4.8, HBA 2, HBD 3, PSA 76.81, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCCC(=O)N1CCN(C(=O)c2ccc(Cc3n[nH]c(=O)c4ccccc34)cc2F)CC1
InChIKey: DVVWBNRLLHVHHR-FUSAAYRXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins by chemiluminescence assay
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 711.75, ALogP 4.93, HBA 8, HBD 3, PSA 149.09, QED 0.12
Compound (SMILES): CN1C(=O)CN(C(=O)CCl)c2ccc(Br)cc21
InChIKey: GCGLJIKWBLMOBK-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of recombinant caspase-2 (unknown origin) using Z-VDVAD-AFC as substrate measured after 40 mins by fluorescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 317.57, ALogP 2, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)NCC(=O)O)cc2)cc1)c1ccccc1
InChIKey: AIGMOIOQAOJUID-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Antagonist activity at human BLT2 expressed in CHO cells assessed as inhibition of LTB4 induced cell migration measured after 3 hrs by chemotaxis assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 444.53, ALogP 4.89, HBA 3, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccccc4[nH]3)c2C12CCC2
InChIKey: AXZRSCXHMAAGJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 347.42, ALogP 3.62, HBA 2, HBD 3, PSA 76.81, QED 0.66
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccccc2Br)o1
InChIKey: UVHSMNUYXPDCQI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: BQIFVZOFTHSBFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 371.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.28, QED 0.69
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc3c(C#Cc4ccccc4)ncnc3n2C)cc1
InChIKey: WUOUZEWEGJOWPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 124.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 395.47, ALogP 3.69, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: SGTCAQYFUFVZDL-CUNLUVCHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 355.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.45, ALogP 4.88, HBA 5, HBD 1, PSA 83.11, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C(=O)C2CC2)c1
InChIKey: BIACWRGYLSJTHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 594.63, ALogP 5.8, HBA 4, HBD 3, PSA 111.37, QED 0.27
Compound (SMILES): CC1=C(OC(=O)C2CCOCC2)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4nc(C)c(C)nc4C)CC[C@]3(C)CC[C@]12C
InChIKey: NMFNWWVVEVKKKG-VZHCALMGSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 1534 nM (pChEMBL 5.809999942779541)
Descriptors: MW 695.95, ALogP 8.06, HBA 7, HBD 1, PSA 107.48, QED 0.31
Compound (SMILES): C=CCN1C[C@@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-UIOOFZCWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 9685 nM (pChEMBL 5.010000228881836)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): COc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(N(C)C)cc2)n3C)cc1
InChIKey: JMUMRCVIVBUVEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
Measurement: IC50 = 823.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 425.49, ALogP 3.7, HBA 6, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIKey: MADXUPSFGIMCIF-ZRXQDSHASA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His tagged ST6GAL1 (44 to 406 residues) by UPLC-based assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 522.73, ALogP 5.07, HBA 6, HBD 2, PSA 127.2, QED 0.33
Compound (SMILES): O=C(O)c1cc2c(=O)[nH]c(Cc3cccc(Cl)c3)nc2s1
InChIKey: OHWZRDHRORANHY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 15819 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.76, ALogP 2.93, HBA 4, HBD 2, PSA 83.05, QED 0.78
Compound (SMILES): COc1ccc(-c2ccnc3c(/C(N)=N/O)c(C)nn23)cc1
InChIKey: PZHVWHJCQOJHTP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using Poly (Glu,Tyr) 4:1 as substrate in presence of ATP by kinase-Glo luminescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 297.32, ALogP 1.81, HBA 6, HBD 2, PSA 98.03, QED 0.33
Compound (SMILES): [O-][S+](Cc1ccc2cnccc2c1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: GOVRJXJJJQAHPB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.83, ALogP 4.25, HBA 5, HBD 0, PSA 74.87, QED 0.5
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: DZVPMTVTTDJXND-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 449.51, ALogP 1.77, HBA 8, HBD 1, PSA 138.42, QED 0.57
Compound (SMILES): CCCCN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1ccccc1
InChIKey: BTGNARMLUGXOSQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 352.44, ALogP 3.5, HBA 5, HBD 2, PSA 70.39, QED 0.5
Compound (SMILES): CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1)C(=O)CCl
InChIKey: KJKPCEHIKUCUBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.69, ALogP 4.9, HBA 3, HBD 0, PSA 53.33, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: XUPFXIANJPCHOH-YDZHTSKRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 365.36, ALogP 3.83, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@H]2F)c1=O
InChIKey: YRZABOXBJPGNGN-NRVKYCAMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.5, ALogP 3.19, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: ASWXZMVWKCEQJX-PSYZWBJOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 592.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.5, ALogP 4.9, HBA 6, HBD 1, PSA 92.34, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCc2ccccc2)c1
InChIKey: XXBJSPORDRYJNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using r(A)350 template and d(T)16 primer as substrate preincubated for 1 hr before adding substrate by PicoGreen EnzChek Reverse Transcriptase Assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.26, ALogP 6.28, HBA 3, HBD 0, PSA 42.25, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(C=C(C)C)c1
InChIKey: QNIAIWPDMCWIIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 450.9, ALogP 6.79, HBA 6, HBD 1, PSA 69.16, QED 0.35
Compound (SMILES): Cn1c(CNc2ccc(F)cc2)nc2cc(C(=O)NO)ccc21
InChIKey: WBVGWZIZDKGGOH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 314.32, ALogP 2.44, HBA 5, HBD 3, PSA 79.18, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: OLGPGPIWZJHWQM-VULFUBBASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 539.6, ALogP 2.73, HBA 9, HBD 3, PSA 173.81, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VNWPUTGKTZSMSK-LQKURTRISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 567.65, ALogP 3.21, HBA 10, HBD 2, PSA 162.81, QED 0.18
Compound (SMILES): Cc1nocc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1
InChIKey: WHDNQCDKSNLICT-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human recombinant GST tagged NIK incubated for 2 hrs in presence of ATP by alpha screen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 433.43, ALogP 2.28, HBA 10, HBD 2, PSA 143.3, QED 0.48
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: SREMZTQRZOHQEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 475.55, ALogP 5.1, HBA 3, HBD 3, PSA 94.82, QED 0.33
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)N4CCC[C@H]4C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: ZNVDRVPLDJHTMW-XXJPVGTRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 530.61, ALogP 5.04, HBA 7, HBD 1, PSA 116.31, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC(=O)C2CC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: VFIMULHRHZVEMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.58, ALogP 5.39, HBA 4, HBD 4, PSA 120.16, QED 0.27
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(F)cc(OC)cc3o2)cc1
InChIKey: HVKAVZFCBGIGMO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.32, ALogP 4.17, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)/C=C/c1ccc(N2CCOCC2)cc1
InChIKey: UAFLPTJINUVNNC-OWKCIBLPSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1)
UniProt: P15682
Assay: Binding affinity to influenza A virus Nucleoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.46, ALogP 3.84, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): Cc1cc(CN2C(=O)COc3c(CCCCC4CCCN(C)CC4)cccc32)no1
InChIKey: AYLXLMSKBZNOIU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.55, ALogP 4.35, HBA 5, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): NC(=O)CNc1ncnc2ccc(-c3ccc4oc(N)nc4c3)cc12
InChIKey: UFTOBUHPWPZTEJ-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) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 334.34, ALogP 1.92, HBA 7, HBD 3, PSA 132.95, QED 0.52
Compound (SMILES): COCCNC(=O)N1Cc2[nH]nc(-c3cc4ccc(Cl)c(F)c4[nH]3)c2C12CCC2
InChIKey: VFWURORZKMVBOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 417.87, ALogP 3.9, HBA 3, HBD 3, PSA 86.04, QED 0.56
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(C)=O)n4)cc3n2)cnc1OC
InChIKey: ZLIOLJNSOUWXQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 419.45, ALogP 2.58, HBA 9, HBD 2, PSA 115.56, QED 0.47
Compound (SMILES): C=CCN1C[C@H](OCc2ccc(F)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: UXATXHBJCKNDIU-XZOQPEGZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 488.58, ALogP 4.32, HBA 5, HBD 1, PSA 60.03, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc4ccccc4c3)CCC(=O)N12
InChIKey: CXGYTGSROYZLCT-QNLIWJCUSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP by measuring alpha-casein hydrolysis using alpha-casein as substrate preincubated for 10 mins followed by substrate addition and measured after 120 mins by Coomassie brilliant blue staining based SDS-PAGE assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 548.69, ALogP 5.52, HBA 3, HBD 1, PSA 72.96, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DFUUCJRSSOFPOZ-GUXVTFBTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Binding affinity to HIF-1alpha (unknown origin) assessed as dissociation constant
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1227.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C/C=C/CNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
InChIKey: MQXBZGXYQPDNAD-UDEYFRBPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 504.72, ALogP 5.12, HBA 5, HBD 2, PSA 53.96, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2ccc(CN3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: VTSHJCSZMTWEJL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.61, ALogP 5.58, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): Cn1c(CNCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: LKTVLNQPBHTDLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 310.36, ALogP 1.98, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCc1ccc(C(F)(F)F)nc1
InChIKey: JMCPYEWZCLFLDW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.41, ALogP 4.67, HBA 6, HBD 1, PSA 75.19, QED 0.48
Compound (SMILES): O=C(NCC1CCCNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: ANPMCUJMIIPYON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 459.55, ALogP 2.67, HBA 6, HBD 4, PSA 110.96, QED 0.37
Compound (SMILES): Nc1nonc1-c1nc2cc(F)ccc2n1Cc1ccncc1
InChIKey: ZWUWEGOXUUWAAD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 310.29, ALogP 2.25, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): O=C(NC1CNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: SNCWNYNDBFFMSB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 417.47, ALogP 1.64, HBA 6, HBD 4, PSA 110.96, QED 0.4
Compound (SMILES): NC(=O)CNc1cnc2ccc(-c3ccc4oc(N)nc4c3)cc2n1
InChIKey: AATSTFNPRASINP-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) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 334.34, ALogP 1.92, HBA 7, HBD 3, PSA 132.95, QED 0.52
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)N3CCc4ccccc43)n2)c1
InChIKey: JFSQRARABKLILP-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.37, ALogP 1.94, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=S(=O)(Cc1ccccn1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: KJLVHVRGNPOMFN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 335.77, ALogP 2.76, HBA 6, HBD 0, PSA 85.95, QED 0.73
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BHGPKRWQJNEAQH-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 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 722.85, ALogP 4.76, HBA 11, HBD 5, PSA 188.96, QED 0.09
Compound (SMILES): CN(C)CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: YTLFOMRGFPQLAM-CENQWQLUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.54, ALogP 4.81, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@@H]2C[C@H]2C)c1=O
InChIKey: WWRZTDGAFIEXSG-ZWJDZSOHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) incubated for 1 hr in presence of ATP by Mesoscale assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.54, ALogP 3.49, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): O=C(Cn1nnc(-c2cccc(F)c2)n1)Nc1ccc(F)cc1
InChIKey: OAORNDCDOCNLJP-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of Full length wild type mouse RyR2 expressed in Flp-In-T-REx-293 cells assessed as increase in Ca2+ release endoplasmic reticulum by flex-station 3 fluorometer analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.28, ALogP 2.26, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccccc4s3)c2C12CCC2
InChIKey: ZBTHQRJTBMCNAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PIP5K1C expressed in baculovirus infected Sf21 cells using PI4P/PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.47, ALogP 4.36, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(F)ccc1-c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: SJPABTXFCLJOAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 562.64, ALogP 4.48, HBA 6, HBD 3, PSA 112.76, QED 0.33
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: LXRKDMJIIIYEDX-PKVADCEASA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Ac-ANW-AMC as substrate measured after 30 mins
Measurement: IC50 = 80.48 nM (pChEMBL 7.090000152587891)
Descriptors: MW 576.68, ALogP 5.88, HBA 8, HBD 2, PSA 134.33, QED 0.3
Compound (SMILES): C/C(=N\NC(=O)Cc1cccc2ccccc12)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: YLBRXHLLVWSKLU-WPWMEQJKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.46, ALogP 4.77, HBA 4, HBD 2, PSA 83.7, QED 0.35
Compound (SMILES): COC1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cn23)C1
InChIKey: NLSSKALJOJIUDO-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) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 377.4, ALogP 2.59, HBA 7, HBD 1, PSA 98.89, QED 0.59
Compound (SMILES): NCCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: CUHWQLJZIUHUNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human RBL-2H3 cells assessed as DNP-BSA-induced beta-hexosaminidase secretion preincubated with compound for 20 mins followed by DNP-BSA induction for 45 mins and 1.5 hrs of 4Nitrophenyl N-acetyl-beta-D-glucosaminide substrate addition
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.48, ALogP 2.68, HBA 7, HBD 2, PSA 89.19, QED 0.61
Compound (SMILES): COc1ccc(C(=C[C@@H]2COC[C@H]2S(=O)(=O)c2nnc(-c3ccc(Cl)cc3)o2)c2ccc(OC)cc2)cc1
InChIKey: AXMZCPVDFWWNIV-QFQXNSOFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 553.04, ALogP 5.33, HBA 8, HBD 0, PSA 100.75, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1
InChIKey: RWKCTSLTJGBEQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.49, ALogP 0.19, HBA 8, HBD 3, PSA 167.24, QED 0.29
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccccc4Cl)s3)C2=O)cc1
InChIKey: STLABVCVJNROMP-UNOMPAQXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in HEK293 cells assessed as transactivation incubated for 5 to 10 mins by microplate reader analysis
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.98, ALogP 6.69, HBA 5, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): O=c1[nH]c(CN2CC(Oc3ccncc3)C2)cn2c(-c3ccc(F)cc3)ncc12
InChIKey: OPPJESMUQLKXLM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: TBD: TBD
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 391.41, ALogP 2.49, HBA 6, HBD 1, PSA 75.52, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: DTDGFCZMBFULEX-LQKURTRISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 519.58, ALogP 3.82, HBA 9, HBD 2, PSA 137.9, QED 0.19
Compound (SMILES): c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)cc1
InChIKey: PZOAZFHUFXKIFN-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) using [3H]-SAM as substrate incubated for 1 hr by scintillation counter analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 3.1, HBA 5, HBD 1, PSA 72.92, QED 0.65
Compound (SMILES): O=C(NCCC1CNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: UMSXJTHWCPQMPY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant wild type FLT3 kinase domain (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.53, ALogP 2.28, HBA 6, HBD 4, PSA 110.96, QED 0.36
Compound (SMILES): O=C(CCOCC1CCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIKey: BANSZVBMEHYKAV-LOACHALJSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 562.47, ALogP 2.3, HBA 8, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: HQTUWSWBTYGWFB-ZVHZXABRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 31830 nM (pChEMBL 4.5)
Descriptors: MW 411.91, ALogP 4.74, HBA 4, HBD 2, PSA 70.56, QED 0.45
Compound (SMILES): COc1cc(F)cc2oc(-c3ccc(OC(C)C)cc3)cc(=O)c12
InChIKey: ALZMIJNBGPMEDI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and measured after 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 9144 nM (pChEMBL 5.039999961853027)
Descriptors: MW 328.34, ALogP 4.39, HBA 4, HBD 0, PSA 48.67, QED 0.71
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(CCN3CCS(=O)(=O)CC3)cc2)ncc1C(F)(F)F
InChIKey: FBRXOXGYBUZPES-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR1 (399 to 822 residues) expressed in baculovirus infected Sf9 cells incubated for 60 mins in presence of ATP by ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 554.62, ALogP 3.68, HBA 9, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)nc(CNc1ccccc1)n2C1CC1
InChIKey: NVDZYUWUSBFWAH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substrate addition measured for 1 hr by fluorescence based assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.37, ALogP 3.1, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): COc1cc(-c2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccc(=O)[nH]c3c2)ccc1F
InChIKey: JOKSQKDWZQHTLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 447.47, ALogP 3.58, HBA 4, HBD 3, PSA 104.05, QED 0.44
Compound (SMILES): CC(=O)OC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)OCc6nc(C)c(C)nc6C)CC[C@]5(C)CC[C@]34C)C2=CC1=O
InChIKey: DPLQTCAEVOYBMQ-MCLIRCHUSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of PRDX1 (unknown origin) in presence of cofactor A/cofactor B/NADPH incubated for 25 mins
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 626.84, ALogP 8.08, HBA 7, HBD 0, PSA 95.45, QED 0.31
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(C(=O)N5C[C@H]6OCCO[C@@H]6C5)n4c3)ccc2o1
InChIKey: KEUBZZZKGXCZPZ-QZTJIDSGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 405.41, ALogP 1.96, HBA 8, HBD 1, PSA 108.12, QED 0.54
Compound (SMILES): [O-][S+](Cc1cscn1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: MMJOEXVNWNBGTD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.8, ALogP 3.15, HBA 6, HBD 0, PSA 74.87, QED 0.69
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: CAIYDGGKZIOZJS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) Rosetta competent cells using DabcylKNSTLQSGLRKE-Edan as fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.78, ALogP 3.36, HBA 5, HBD 0, PSA 73.06, QED 0.73
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCc1ccc(SC)cc1
InChIKey: KRDCIXQWITVYDE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal GST-fused human CSF1R (538 to 972 residues) expressed in Sf21 insect cells preincubated for 15 mins followed by substrate addition and measured after 2 hrs in presence of ATP by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.52, ALogP 4.98, HBA 6, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): O=C(CCOC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@@H]2C1
InChIKey: OGLOXUYFVGTBLU-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 576.5, ALogP 2.69, HBA 8, HBD 1, PSA 103.89, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2COC2)c1
InChIKey: CEBIEAYELQYLTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human N-terminal His-tagged EZH2 (2 to end residues) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 180 mins by AlphaLISA assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.6, ALogP 4.88, HBA 5, HBD 3, PSA 103.53, QED 0.34
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: KGKNZAFDQDSTMO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at recombinant human RAR-alpha expressed in mammalian cells in presence of 9-cis-RA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.58, ALogP 5.59, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C(F)F)n4)cc3n2)cnc1OC
InChIKey: RPSYNNOLAXEZAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 455.43, ALogP 2.83, HBA 9, HBD 2, PSA 115.56, QED 0.42
Compound (SMILES): Cc1nc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c(C)c1O
InChIKey: YQMUMVPJUCSKMU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 427.43, ALogP 4.9, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIKey: KFMFANFNCYFOLB-WLYWKNFRSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His tagged ST6GAL1 (44 to 406 residues) by UPLC-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.65, ALogP 5.33, HBA 4, HBD 2, PSA 100.9, QED 0.52