lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(C)cc2)cc1
InChIKey: MUKNUMQAOJEOLY-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 = 99 nM (pChEMBL 7)
Descriptors: MW 503.58, ALogP 4.12, HBA 8, HBD 2, PSA 128.67, QED 0.21
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OC)cc2)cc1)c1ccccc1
InChIKey: KEUUOOKVCLMTMU-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 373.5, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)F)C(F)(F)C2)n1
InChIKey: MTYGEYZDOSBQFP-HNNXBMFYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition and measured after 60 mins by Rapidfire MS analysis
Measurement: IC50 = 2.966 nM (pChEMBL 8.529999732971191)
Descriptors: MW 506.42, ALogP 1.74, HBA 9, HBD 2, PSA 134.68, QED 0.38
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1Cc1ccccc1
InChIKey: LZUKOEFMOZHNPF-URLMMPGGSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 548.65, ALogP 5.43, HBA 7, HBD 1, PSA 105.59, QED 0.2
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccc(Cl)cc4[nH]3)c2C12CCC2
InChIKey: LLAWYVWENAOOFO-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.87, ALogP 4.28, HBA 2, HBD 3, PSA 76.81, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: PCEDTTMLXHLGED-SFHVURJKSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.6, ALogP 2.37, HBA 8, HBD 2, PSA 109.34, QED 0.53
Compound (SMILES): O=C(NC1CCNCC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: KIQHNVGHLIRWOS-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 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 445.53, ALogP 2.42, HBA 6, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(OC)cc1
InChIKey: GOXWOVHOLBXLHO-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.44, ALogP 2.37, HBA 7, HBD 1, PSA 113.51, QED 0.63
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(N5C[C@@H]6OCCO[C@H]6C5)nc4c3)ccc2o1
InChIKey: SPYYQFSRIJDCSR-OALUTQOASA-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 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 99.53, QED 0.56
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)o2)S/C1=N\c1cccnc1
InChIKey: KBEFNSZNIZPDAI-CALHZMJBSA-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 = 478.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 580.67, ALogP 5.78, HBA 7, HBD 2, PSA 125.1, QED 0.23
Compound (SMILES): CN(C(=O)Cn1nnc(-c2cccc(F)c2)n1)c1ccc(F)cc1
InChIKey: NKHLWPKYVXSJJX-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 329.31, ALogP 2.28, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CC(Nc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1F
InChIKey: JTBKJONFCKZNBH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.46, ALogP 3.9, HBA 6, HBD 3, PSA 80.79, QED 0.61
Compound (SMILES): CNC[C@@H]1CCN(c2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: AJFFAVWNHHUGCX-KRWDZBQOSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.52, ALogP 2.57, HBA 7, HBD 1, PSA 66.41, QED 0.7
Compound (SMILES): CC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: KYTWKFPFQDRWHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 350.37, ALogP 1.62, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)ncc1Br
InChIKey: CYWYRDRLCGNGDO-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 572.53, ALogP 4.45, HBA 9, HBD 3, PSA 94.65, QED 0.38
Compound (SMILES): O=C(NC1CC1)N1CCc2[nH]nc(-c3cc4ccccc4[nH]3)c2C1
InChIKey: ASMUMWJWBIDUDN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.38, ALogP 2.79, HBA 2, HBD 3, PSA 76.81, QED 0.68
Compound (SMILES): N#Cc1cc2c(Oc3ccccc3OCCC(=O)NCC(F)F)cccn2c1
InChIKey: PTNLADVCXMBZFS-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.37, ALogP 3.75, HBA 5, HBD 1, PSA 75.76, QED 0.64
Compound (SMILES): O=C(c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)N1CCNCC1
InChIKey: LZKOFVTYSHCUFI-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 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.5, ALogP 1.99, HBA 6, HBD 3, PSA 102.17, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(C#Cc4ccc(F)cc4)ncnc3n2C)cc1
InChIKey: QODQUEYKOYBEOE-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 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.41, ALogP 3.77, HBA 5, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: REDVNZHZAIDXGJ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 556.59, ALogP 3.57, HBA 9, HBD 3, PSA 125.55, QED 0.38
Compound (SMILES): CC(Oc1cc(F)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SVZPIQVLXWJEGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): CN1CC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZYXUEFQHTPCDNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
InChIKey: XXPDBCOMEKQMAR-GFNGZDJJSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 577.52, ALogP 5.13, HBA 3, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: KFOYZMZJCMAUGA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at recombinant human RAR-beta expressed in mammalian cells by luciferase reporter gene based transactivation assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.47, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): COc1ccc(F)cc1OC(C)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OZVITHJUTPFSHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.41, ALogP 1.49, HBA 8, HBD 1, PSA 89.63, QED 0.86
Compound (SMILES): Cn1c([C@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-NRFANRHFSA-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 = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): Cc1cc(CN2C(=O)COc3c(CCCCC4CCNCC4)cccc32)no1
InChIKey: MZEHAYKFXJBMEQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.49, ALogP 3.62, HBA 5, HBD 1, PSA 67.6, QED 0.74
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccoc5)n4)cc3n2)cnc1OC
InChIKey: GBCUEJBBIZTGDT-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.48, ALogP 3.47, HBA 10, HBD 2, PSA 128.7, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NNC(N)=O)cc1
InChIKey: TUUCRRDUIPRCGS-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 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 478.51, ALogP -0.1, HBA 8, HBD 4, PSA 196.34, QED 0.37
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(Br)cc3)c2)c(-c2cccc(O)c2)n1
InChIKey: XXYAOCFRPNNJFY-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 = 97.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 584.54, ALogP 5.62, HBA 7, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): Nc1nonc1-c1nc2ccc(F)c(F)c2n1Cc1cccnn1
InChIKey: XDSVWXPETZFULN-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.27, ALogP 1.78, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): c1cnc2c(NC[C@@H]3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: LCMVLFWIBUQNAX-QGZVFWFLSA-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 404.52, ALogP 2.94, HBA 7, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): O=C(NCC1CNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: ZLFWVYYAQCOHDG-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 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.5, ALogP 1.89, HBA 6, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): CSCC[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccccc3)CCC(=O)N21
InChIKey: YHVWPDZUNFIMII-IZZNHLLZSA-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 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.67, ALogP 4.07, HBA 4, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CN1[C@@H]2C[C@@H](Oc3nc4ccccc4n3-c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: VBTYLZVMQCAWDY-NSBXCQRDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.42, ALogP 3.02, HBA 5, HBD 0, PSA 42.82, QED 0.68
Compound (SMILES): CC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RDJVGBNSUWLUKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 350.37, ALogP 1.62, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): C=CCN1C[C@H](OCCCN)C[C@@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: TZDYPFYPZGPSPS-RTBURBONSA-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 = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIKey: NWOKQKDECXYVRW-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 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 334.38, ALogP 2.18, HBA 4, HBD 4, PSA 112.48, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)CCc3ccc(F)cc3)CCC(=O)N12
InChIKey: JFYUDMZEVWTQHO-HAALKUMUSA-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 515.63, ALogP 4.76, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: IJRUGZIZSARHLR-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): C=Cc1cccc(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)n1
InChIKey: OSDPFZFSIYLYSF-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 422.85, ALogP 6, HBA 6, HBD 1, PSA 69.16, QED 0.41
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(F)cc2)o1
InChIKey: XWPOVPLMNYSIPZ-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 303.32, ALogP 2.58, HBA 5, HBD 0, PSA 74.87, QED 0.69
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OCC2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HYSXVIKHLSSMJN-NBFOIZRFSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 550.46, ALogP 2.52, HBA 8, HBD 2, PSA 112.68, QED 0.4
Compound (SMILES): O=C(c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)N1CC2(CNC2)C1
InChIKey: XGDIZQFRLZFGOY-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 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 443.51, ALogP 1.99, HBA 6, HBD 3, PSA 102.17, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: IFJCPEVUQYVNFU-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 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 694.8, ALogP 3.98, HBA 11, HBD 5, PSA 188.96, QED 0.11
Compound (SMILES): CCN(C(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1
InChIKey: QEHCXNWMBYILPT-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 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.36, ALogP 2.39, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): Cn1cc2c(n1)C(=O)NCC1CN(CCO1)C(=O)OCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIKey: QJYCHNPBBAGVAL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Enzymatic Assay: IRAK1 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712))In this assay, IRAK1 hydrolyses ATP and autophosphorylates. Measurement of IRAK-1 inhibition is performed in 384-well format based on luminescence assay (ADP-Glo Kinase Assay from Promega). Purified human recombinant IRAK1 (0.3 g/ml) and serial diluted compounds in DMSO (range of concentration from 10 μM to 0.5 nM) or controls (1% DMSO) are incubated for 15 minutes at RT in assay buffer containing 50 mM Hepes pH 7.0, Fatty acid-free BSA 0.1%, Dithiothreitol (DTT) 2 mM, MgCl2 10 mM, EGTA 0.5 mM, Triton X-100 0.01%. The kinase reaction is then initiated by the addition of ATP at a concentration of 1μM. After 2 hours of incubation at RT, the reaction is stopped and the unconsumed ATP depleted by the addition of ADP-Glo Reagent according to supplier instructions. After 40 minutes of incubation at RT, the Kinase Detection Reagent is then added to the assay plate according to supplier instructions. After 20 minutes of incubation at RT, the luminescence signal is measured with a luminometer (PerkinElmer Envision or equivalent reader).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.49, ALogP 0.51, HBA 10, HBD 2, PSA 145.5, QED 0.47
Compound (SMILES): CCC(Oc1cc(F)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZGGKKZHFOKZWNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N/NC3=NS(=O)(=O)c4ccccc43)c(-c3ccccc3)n2)cc1
InChIKey: IAQMOCLTFIUVEW-AFUMVMLFSA-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 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.57, ALogP 2.26, HBA 8, HBD 2, PSA 148.87, QED 0.31
Compound (SMILES): O=C(NC[C@H]1CCNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: MKBHLYOHVVWCPU-HNNXBMFYSA-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 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 445.53, ALogP 2.28, HBA 6, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): CN1CCC(OC(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: RQDLDNLBJUDOFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RHXATVCQVLJMCL-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 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 736.88, ALogP 5.15, HBA 11, HBD 5, PSA 188.96, QED 0.08
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCCCC5)cc4[nH]3)c2c1
InChIKey: DRWGNEGIGKTCBT-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 = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 417.52, ALogP 3.18, HBA 5, HBD 4, PSA 115.72, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccnc3c(C(N)=O)c(C)nn23)cc1
InChIKey: HMXNAVSIMZRCNZ-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 266.3, ALogP 2.11, HBA 4, HBD 1, PSA 73.28, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cccnc3)cc3[nH]c(=O)ccc23)c(=O)[nH]1
InChIKey: IPVDGKCPBRRJGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 400.44, ALogP 2.83, HBA 4, HBD 3, PSA 107.71, QED 0.49
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccc(Cl)c(F)c4[nH]3)c2C12CCC2
InChIKey: YTDADIAANXKICU-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 399.86, ALogP 4.42, HBA 2, HBD 3, PSA 76.81, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccncc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: ORKUNUOGSXOLTK-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 335.77, ALogP 2.76, HBA 6, HBD 0, PSA 85.95, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)N1Cc2[nH]nc(-c3cc4ccccc4[nH]3)c2C12CCC2
InChIKey: ABTSVSRFNHQHRU-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 397.48, ALogP 4.66, HBA 2, HBD 3, PSA 76.81, QED 0.47
Compound (SMILES): O=S(=O)(CC1CC1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: NQTGDCQJUDURCQ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.75, ALogP 2.57, HBA 5, HBD 0, PSA 73.06, QED 0.87
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIKey: IIXXNCMPBJGUMQ-XZWHSSHBSA-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 568.72, ALogP 6.35, HBA 7, HBD 1, PSA 105.59, QED 0.16
Compound (SMILES): c1cnc2c(NC[C@@H]3CNCCO3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: HJCJFGMPMNBXRW-SFHVURJKSA-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.49, ALogP 1.93, HBA 8, HBD 2, PSA 84.43, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(NC3CCN(C)CC3)c3cc(OC)c(OC)cc3n2)c1
InChIKey: RIYCTRNTJJXYCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 447.54, ALogP 3.94, HBA 7, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): CN1CCCC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: GZEKHKZVPHPQCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 307.4, ALogP 3.5, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CNC(=O)c1cc(C(C)(C)C)sc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: SMENIOIXBICWSB-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 534.61, ALogP 5.54, HBA 8, HBD 3, PSA 91.41, QED 0.38
Compound (SMILES): COc1cc(Cl)cc2oc(-c3ccc(OC(C)C)cc3)cc(=O)c12
InChIKey: GECIWUKHPQBCKY-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 = 80920 nM (pChEMBL 4.090000152587891)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): C[S+]([O-])c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: VPYFGJMHNVYOHP-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 242.69, ALogP 2.13, HBA 4, HBD 0, PSA 61.98, QED 0.76
Compound (SMILES): Cc1ccc(CN2C(=O)S/C(=C\c3ccc(Nc4ccc([N+](=O)[O-])cc4)s3)C2=O)cc1
InChIKey: GTGUNOIWEBHPMX-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 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 451.53, ALogP 5.94, HBA 7, HBD 1, PSA 92.55, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: YQFMZVJORWNYGZ-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 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 723.83, ALogP 5.09, HBA 11, HBD 5, PSA 194.95, QED 0.08
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1C#N
InChIKey: QWRZWSKROKOPNQ-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 268.71, ALogP 3.23, HBA 4, HBD 0, PSA 53.98, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3c(F)c(F)c(F)c(F)c3F)CCC(=O)N12
InChIKey: ZRTLJXDJHMQUFH-SYWSQECDSA-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 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 588.58, ALogP 5.06, HBA 3, HBD 1, PSA 72.96, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccccc2)cc1
InChIKey: WLVXQXNUTKTVJF-AFUMVMLFSA-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 = 3557 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.57, ALogP 2.28, HBA 8, HBD 3, PSA 162.53, QED 0.26
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIKey: WSBWKGLVMNROFG-SUYBVONHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 559.69, ALogP 6.18, HBA 7, HBD 2, PSA 129.38, QED 0.27
Compound (SMILES): NCCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(-c5ccoc5)cc4[nH]3)c2c1
InChIKey: JQPTZRROHGPOFR-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 = 0.271 nM (pChEMBL 9.569999694824219)
Descriptors: MW 400.44, ALogP 3.44, HBA 5, HBD 4, PSA 125.62, QED 0.32
Compound (SMILES): c1cnc2c(NC[C@H]3CCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: MOLRUTXIGDDBAW-INIZCTEOSA-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.49, ALogP 2.55, HBA 7, HBD 2, PSA 75.2, QED 0.69
Compound (SMILES): CC(COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3OC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: HYSXVIKHLSSMJN-TYZXPVIJSA-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 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 550.46, ALogP 2.52, HBA 8, HBD 2, PSA 112.68, QED 0.4
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2cccc(OCCCOc3ccc(-c4nn[nH]n4)cc3)c2)=NN1C1CCCCCC1
InChIKey: WOOGKAPINCTBBR-WUFINQPMSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 540.67, ALogP 5.57, HBA 7, HBD 1, PSA 105.59, QED 0.22
Compound (SMILES): N#Cc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: RCXLHSLQXPURIJ-SFHVURJKSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.5, ALogP 1.8, HBA 9, HBD 2, PSA 108.22, QED 0.62
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCc1cnn(C)c1
InChIKey: BGBYUMPDDCPHHG-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 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 363.42, ALogP 2.99, HBA 7, HBD 1, PSA 80.12, QED 0.57
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)CC(F)F)n4)cc3n2)cnc1OC
InChIKey: DJGGTMUWVGIFOX-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 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 469.45, ALogP 3.22, HBA 9, HBD 2, PSA 115.56, QED 0.38
Compound (SMILES): O=C(COc1cccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)c1)Nc1ccc(-c2nn[nH]n2)cc1
InChIKey: KXXAISATKXMNIS-IZZNHLLZSA-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 539.64, ALogP 4.74, HBA 7, HBD 2, PSA 125.46, QED 0.33
Compound (SMILES): C=CCN1C[C@@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: TZDYPFYPZGPSPS-OALUTQOASA-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 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): c1cnc2c(NC[C@@H]3CNCCO3)nc(-c3ccc(C4CCOCC4)cc3)cc2n1
InChIKey: NZIYWLJVQWAPEO-IBGZPJMESA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.5, ALogP 2.99, HBA 7, HBD 2, PSA 81.19, QED 0.68
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2cccc(Br)c2)o1
InChIKey: ABQSSBPGAYQCJB-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC(C)(C)C4=O)nc3)ccn2)cn1
InChIKey: RGBMULROFDMOBL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) preincubated for 60 mins followed by ATP addition and measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 59.81 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.45, ALogP 3.46, HBA 7, HBD 1, PSA 102.24, QED 0.71
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(O)cc(F)cc3o2)cc1
InChIKey: SGOLQDXKLCWLNB-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 = 96750 nM (pChEMBL 4.010000228881836)
Descriptors: MW 310.28, ALogP 3.32, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CCNC1)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: AWJLMTZDFIOWJO-OAHLLOKOSA-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 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 431.5, ALogP 2.03, HBA 6, HBD 4, PSA 110.96, QED 0.39
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CNAGZKIUZGDBDY-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 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 526.6, ALogP 2.29, HBA 9, HBD 3, PSA 171.76, QED 0.23
Compound (SMILES): C=CCN1C[C@H](OCc2ccncc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: WLAAUSCDSXYHAZ-FCHUYYIVSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.57, ALogP 3.58, HBA 6, HBD 1, PSA 72.92, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NNC(N)=O)cc1
InChIKey: HNGBBBOBWCKYSB-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 = 2429 nM (pChEMBL 5.619999885559082)
Descriptors: MW 430.45, ALogP 0.51, HBA 7, HBD 4, PSA 171.43, QED 0.43
Compound (SMILES): CC1(C)C(/C=C/C2=C(SC[C@@H](NC(=O)CC[C@H](NC(=O)CNC(=O)Cc3cc4c(=O)[nH]c(N)nc4[nH]3)C(=O)O)C(=O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIKey: ATRXJXYVJGYHJY-WVILEFPPSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to Folate receptor alpha in human KB cells assessed as dissociation constant
Measurement: Kd = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1188.42
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: MGDRLTINGDRFJE-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 309.33, ALogP 1.99, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1)c1ccccc1
InChIKey: CVPFOQHZKHNKLR-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 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.51, ALogP 5.54, HBA 3, HBD 1, PSA 66.84, QED 0.47
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2cccc(N(C)C)c2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: AZSVWQHBZVBKES-BJKOFHAPSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 542.65, ALogP 4.28, HBA 7, HBD 2, PSA 92.37, QED 0.37
Compound (SMILES): COc1ccc(COc2ccc(Cn3c(N)nc4ccccc43)cc2OC)nc1
InChIKey: UEHBLANLOPQEMH-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 = 1893 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.44, ALogP 3.66, HBA 7, HBD 1, PSA 84.42, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3[nH]nc(N)c23)cc1
InChIKey: ZNRWPCFBMZHWCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured after 15 to 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.26, ALogP 4.65, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)c3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3)CCC(=O)N12
InChIKey: ZFXGQLLQQPADFS-XHGLXQHVSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 607.55, ALogP 5.14, HBA 4, HBD 1, PSA 82.19, QED 0.4