lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QJHPOVYSWWNXFM-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 582.62, ALogP 3.63, HBA 10, HBD 4, PSA 165.85, QED 0.23
Compound (SMILES): Cn1c(CNc2cccc3ccccc23)nc2cc(C(=O)NO)ccc21
InChIKey: GSQFVPXFDMKNNT-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 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 346.39, ALogP 3.46, HBA 5, HBD 3, PSA 79.18, QED 0.39
Compound (SMILES): Cc1nscc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1
InChIKey: QKJJCKFBRNDCGM-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 449.5, ALogP 2.75, HBA 10, HBD 2, PSA 130.16, QED 0.47
Compound (SMILES): N#Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)(F)F)C(F)(F)C2)n1
InChIKey: SHSFUZQISRONCQ-AWEZNQCLSA-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 = 1.157 nM (pChEMBL 8.9399995803833)
Descriptors: MW 535.39, ALogP 1.6, HBA 10, HBD 2, PSA 158.47, QED 0.36
Compound (SMILES): CN1CC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: GXNQCMBLKZQYCM-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 279.34, ALogP 2.72, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): Cc1ccncc1Nc1nc(CC2CCCCC2)[nH]c(=O)c1C#N
InChIKey: MIUZBUYNCDOMPF-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.4, ALogP 3.21, HBA 5, HBD 2, PSA 94.46, QED 0.9
Compound (SMILES): COc1cc(Cn2c(N)nc3ccccc32)ccc1OCc1ccccc1
InChIKey: GKZKGYWRKUUELV-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 = 2541 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.43, ALogP 4.25, HBA 5, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: ZVCPBSNYNJDZFM-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 = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 447.54, ALogP 2.62, HBA 6, HBD 3, PSA 102.17, QED 0.38
Compound (SMILES): O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ncccc2N1
InChIKey: BNPIJURFJUPZGS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells incubated for 30 mins in presence of [gamma32P]ATP by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.27, ALogP 2.63, HBA 4, HBD 2, PSA 100.92, QED 0.53
Compound (SMILES): [O-][S+](Cc1cccnc1)c1nnc(-c2ccc(Br)cc2)o1
InChIKey: HABXFULFAHHKNN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.22, ALogP 3.2, HBA 5, HBD 0, PSA 74.87, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: AEAITLIXXRWGSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 641.81, ALogP 4.86, HBA 7, HBD 3, PSA 116, QED 0.26
Compound (SMILES): COc1ccc(COc2ccc(Cn3c(N)nc4cccnc43)cc2OC)cc1
InChIKey: OMCQAKHJJKZZHY-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.44, ALogP 3.66, HBA 7, HBD 1, PSA 84.42, QED 0.52
Compound (SMILES): C=CC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cc(Cl)cc(C#N)c1
InChIKey: QOMSOHZGJXVGPQ-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 391.25, ALogP 4.68, HBA 4, HBD 0, PSA 62.56, QED 0.64
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C3COC3)cc2n1
InChIKey: DMSRKQWPLRONBU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Ambit kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.45, ALogP 3.98, HBA 6, HBD 2, PSA 89.27, QED 0.6
Compound (SMILES): NC(=O)C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccccc3)CCC(=O)N21
InChIKey: CLKADUCNPDXYIU-UKILVPOCSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.57, ALogP 2.2, HBA 4, HBD 2, PSA 116.05, QED 0.54
Compound (SMILES): C=CC(=O)n1c(=O)n(CCOc2ccccc2Oc2cccc3cc(C#N)ccc23)c2ccccc21
InChIKey: LTYKKKMZPLMUMJ-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 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 475.5, ALogP 5.53, HBA 7, HBD 0, PSA 86.25, QED 0.29
Compound (SMILES): Cn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: GNDKKKWUSNEYOG-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 = 308.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.39, ALogP 4.52, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: IDXLXXVMTHZRJK-LPYMAVHISA-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 = 27980 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.37, ALogP 3.59, HBA 6, HBD 2, PSA 126.84, QED 0.38
Compound (SMILES): Nc1nc2ccc(-c3ccc4ncc(C(=O)N5CCO[C@@H](CO)C5)n4c3)cc2o1
InChIKey: BURYLXKWXYCMHM-CQSZACIVSA-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 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 393.4, ALogP 1.56, HBA 8, HBD 2, PSA 119.12, QED 0.54
Compound (SMILES): CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c(-c2cccc(O)c2)n1
InChIKey: IWEMYFYYEZRWQB-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 573.64, ALogP 5.87, HBA 7, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccccc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: GKEJFCRKDSLTFV-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 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.58, ALogP 4.21, HBA 6, HBD 2, PSA 89.13, QED 0.43
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: RIBIRLVPYUBCRV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(F)c(Cl)c4)c4ncn(CC5CC5)c4n3)CC2)CC1
InChIKey: LFXYFFIMEFNDHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 542.1, ALogP 4.56, HBA 8, HBD 2, PSA 82.34, QED 0.41
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@H]2C[C@H]2C)c1=O
InChIKey: WWRZTDGAFIEXSG-BKNRCBBVSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.54, ALogP 3.49, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): Cc1cc(CN2C(=O)COc3c(CCCCC4CCN(C)CC4)cccc32)no1
InChIKey: YLLFASWJHIFSDS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.52, ALogP 3.96, HBA 5, HBD 0, PSA 58.81, QED 0.66
Compound (SMILES): COc1cc(-c2cc(-c3ccccc3)nc3[nH]nc(N)c23)cc(OC)c1OC
InChIKey: ZVKGFLLNDNOWDQ-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 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(Br)cc3F)CCC(=O)N12
InChIKey: HNFGSFYPACBPIA-QBLOJZIGSA-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 595.51, ALogP 5.27, HBA 3, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): O=C(Cn1nnc(-c2cc(F)cc(F)c2)n1)Nc1ccc(F)cc1
InChIKey: JRVCHHDVEOAQAV-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 333.27, ALogP 2.4, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Nc1nc2cc(F)ccc2s1)[C@H]1CC[C@@H](NCc2ccc3ccccc3c2)CC1
InChIKey: KPSFDUDVAOWTIE-RVWIWJKTSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U419
Assay: Inhibition of recombinant N-terminal Plasmodium falciparum NMT expressed in Escherichia coli using peptide substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 433.55, ALogP 5.88, HBA 4, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1cccc2c1OC(C)(C)C(=O)N2
InChIKey: BYXPGJRXODOLOR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.1, ALogP 7.63, HBA 6, HBD 4, PSA 109.31, QED 0.2
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(OC)cc(Cl)cc3o2)cc1
InChIKey: NWEOPIWHGDPJQY-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 340.76, ALogP 4.13, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): COc1ccc(-c2ccnc3c(C#N)c(C)nn23)cc1
InChIKey: KPMRLHDJUKOVLF-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 = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 264.29, ALogP 2.58, HBA 5, HBD 0, PSA 63.21, QED 0.71
Compound (SMILES): CCCNNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: PRSKDCSUHRSOQY-LPZNKSAJSA-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 364.49, ALogP 0.48, HBA 5, HBD 5, PSA 116.48, QED 0.29
Compound (SMILES): N[C@H]1CC[C@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccc(-c6ccoc6)cc5[nH]4)c3c2)C1
InChIKey: DYNPVDYEHXTYCX-IRXDYDNUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for for 30 mins by HTRF assay
Measurement: IC50 = 0.199 nM (pChEMBL 9.699999809265137)
Descriptors: MW 426.48, ALogP 3.98, HBA 5, HBD 4, PSA 125.62, QED 0.35
Compound (SMILES): C=CCN1C[C@H](OCc2cccnc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: RKNWXFDIXVCLNO-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.57, ALogP 3.58, HBA 6, HBD 1, PSA 72.92, QED 0.45
Compound (SMILES): CCC(Oc1cc(F)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YGKRVQCZWFVTEQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): Cn1c(C(=O)Nc2ccc(F)cc2)cc2c(C#Cc3ccccc3)ncnc21
InChIKey: MNBBGFKDIKPROJ-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 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.39, ALogP 3.76, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C(=O)N5CC6(COC6)C5)cnc43)cc2OC)cn1
InChIKey: GGMUAMIMZXIUOT-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.54, ALogP 2.94, HBA 9, HBD 0, PSA 100.83, QED 0.36
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-PIIMJCKOSA-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 = 101 nM (pChEMBL 7)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): C=CCOc1ccc(-c2cc(=O)c3c(OC)cc(Cl)cc3o2)cc1
InChIKey: UCGGWKGGQIPXHA-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 342.78, ALogP 4.69, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): Cc1cc(CN2C(=O)COc3cc(CCCCC4CCN(C)CC4)ccc32)no1
InChIKey: GCGQNNSUCNJBSC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.52, ALogP 3.96, HBA 5, HBD 0, PSA 58.81, QED 0.66
Compound (SMILES): NC[C@H]1CCN(c2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: DNXJVCZBTFVYFU-MRXNPFEDSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 390.49, ALogP 2.31, HBA 7, HBD 1, PSA 80.4, QED 0.73
Compound (SMILES): CN(C(=O)Cn1nnc(-c2ccccc2)n1)c1cccc(F)c1
InChIKey: GJEHDTHYPJSNEH-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 311.32, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1cc(-c2nnn(CC(=O)N(C)c3ccc(F)cc3)n2)ccc1F
InChIKey: KFPLLMPUAGAPHF-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 359.34, ALogP 2.29, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): CS(=O)(=O)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LQJNKBXQOHFWCY-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 258.69, ALogP 1.79, HBA 5, HBD 0, PSA 73.06, QED 0.82
Compound (SMILES): CC1=C(OC(=O)C2CC2)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: HVGSLEHPSTXUQT-DZOSJAHZSA-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 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 651.89, ALogP 8.04, HBA 6, HBD 1, PSA 98.25, QED 0.32
Compound (SMILES): COc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(OC)cc2)n3C)cc1
InChIKey: JAKSBSDMCIQHHD-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.45, ALogP 3.64, HBA 6, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1
InChIKey: VDXGLZJPQRGNLY-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.34, ALogP 3.07, HBA 7, HBD 0, PSA 78.34, QED 0.58
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(N4CCN(CCCCCCCCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: FUFFEKCAZCKIQM-QPOMLTSFSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level incubated for 24 hrs by HTRF analysis
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1035.82
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(C)c3ccccc3)n2)cc1
InChIKey: OBYJASCYFDDUTG-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 323.36, ALogP 2.01, HBA 6, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)c3c(N)n[nH]c3n2)cc1
InChIKey: ALZYXIILSHUDQY-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 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.44, ALogP 3.91, HBA 7, HBD 2, PSA 104.51, QED 0.5
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccccc1
InChIKey: DIXRWFICLYMDRO-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 279.3, ALogP 1.98, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)N(C)c3ccc(OC)c(F)c3)n2)c1
InChIKey: GEKMKKDVQHAHLD-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.37, ALogP 2.16, HBA 7, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(C#Cc4ccccc4)ncnc3n2C)cc1
InChIKey: LIRYJVHHTZRKFK-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 366.42, ALogP 3.93, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1
InChIKey: KBLSYBIYCHLVHP-ARDTVSTASA-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 = 316.3 nM (pChEMBL 6.5)
Descriptors: MW 476.51, ALogP 4.81, HBA 7, HBD 1, PSA 109.41, QED 0.38
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: LCMVLFWIBUQNAX-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.52, ALogP 2.94, HBA 7, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): CNC(=O)c1ccsc1Nc1nc(Nc2ccc(OCCN3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: SRTJLCPCKWMLHV-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 522.55, ALogP 4.11, HBA 9, HBD 3, PSA 100.64, QED 0.39
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccc(Cl)cc4)ccnc23)no1
InChIKey: LFTSGFILTZXQSJ-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.76, ALogP 3.72, HBA 6, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): CC1=C(OC(=O)/C=C/c2ccccc2)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4nc(C)c(C)nc4C)CC[C@]3(C)CC[C@]12C
InChIKey: UKBIUIPCVVLXEU-MAYJLFPOSA-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 714.95, ALogP 9.77, HBA 7, HBD 0, PSA 95.45, QED 0.22
Compound (SMILES): CC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: OWRAOAOTYDAVKX-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.39, ALogP 3.38, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): CN1CC[C@@](O)(c2cn(-c3cccc(-c4ccnc(Nc5ccn(C)n5)n4)n3)nn2)C1=O
InChIKey: UKBMWBXYBPJIRD-HXUWFJFHSA-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 432.45, ALogP 0.65, HBA 11, HBD 2, PSA 139.77, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)CCc3ccccc3)CCC(=O)N12
InChIKey: BVIOWIWZGVQPDI-OQTGDVNSSA-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.64, ALogP 4.62, HBA 3, HBD 0, PSA 60.93, QED 0.48
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(SC)c2)cc1
InChIKey: ADGZKPSWCHQZII-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) by biochemical hotspot kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 543.65, ALogP 5.83, HBA 9, HBD 2, PSA 97.84, QED 0.25
Compound (SMILES): OC1CNC[C@H](CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: SKKMQBFXQOVVIQ-VTBWFHPJSA-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 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 420.52, ALogP 1.91, HBA 8, HBD 3, PSA 95.43, QED 0.58
Compound (SMILES): Cc1ccc(C#Cc2ncnc3c2cc(C(=O)Nc2ccc(N(C)C)cc2)n3C)cc1
InChIKey: PXZBZZUEMXORTL-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 = 3764 nM (pChEMBL 5.420000076293945)
Descriptors: MW 409.49, ALogP 3.99, HBA 5, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CCc1cc(C(=O)NC)c(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)s1
InChIKey: GPWDSXGKEZELQH-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.55, ALogP 4.8, HBA 8, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: NZJUYULZIBPYPQ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.46, ALogP 5.98, HBA 7, HBD 1, PSA 66.41, QED 0.39
Compound (SMILES): CCO[C@H]1CC[C@@H](n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)CC1
InChIKey: WCFCQFGVNHHQKA-GASCZTMLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 499.55, ALogP 4.84, HBA 8, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): CC(C)Cc1ccc(-c2cc(=O)c3c(O)cc(Cl)cc3o2)cc1
InChIKey: VJPTXDSDPNWVIX-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 328.8, ALogP 5.02, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): OCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2nccnc12
InChIKey: BZVUJSRJVFWURP-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.44, ALogP 2.32, HBA 7, HBD 2, PSA 83.4, QED 0.65
Compound (SMILES): Cc1ccc(-c2nnc([S+]([O-])Cc3cccnc3)o2)cc1
InChIKey: HMQRGAVIZDIOHI-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.36, ALogP 2.75, HBA 5, HBD 0, PSA 74.87, QED 0.69
Compound (SMILES): COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2nc[nH]c2n1
InChIKey: HMSBTGPCCLQOJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of DCLK1 (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 171.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.51, ALogP 4.03, HBA 8, HBD 3, PSA 121.89, QED 0.4
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)NC2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-AJZOCDQUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): CN1CCC(Oc2nc3ccccc3n2-c2ccccc2)C1
InChIKey: ITDUNAGUAFBFRA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 293.37, ALogP 3.11, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(Cl)cc1-c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCOCC2)c1
InChIKey: DXENKFXNWGCCGG-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 563.1, ALogP 5.29, HBA 5, HBD 3, PSA 103.53, QED 0.32
Compound (SMILES): Cc1nc(C#Cc2ncnc3c2cc(C(=O)Nc2ccccc2)n3C)cs1
InChIKey: XXQXZAOUJRAJBR-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 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.44, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): NC1CCN(C(=O)c2ccc3[nH]nc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)c3c2)CC1
InChIKey: NSBBMXMVVBDVGT-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 = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 445.53, ALogP 2.51, HBA 6, HBD 3, PSA 116.16, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C
InChIKey: SICGKCFHMAJVAR-QDHJIIIISA-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 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1375.79
Compound (SMILES): N[C@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)c3c2)CC1
InChIKey: VBGKTYDAJPCSJV-CALCHBBNSA-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 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 459.55, ALogP 2.94, HBA 6, HBD 4, PSA 124.95, QED 0.37
Compound (SMILES): CC(C)n1c(CNc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: QFVQBPLYZHTBIJ-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 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.38, ALogP 3.35, HBA 5, HBD 3, PSA 79.18, QED 0.5
Compound (SMILES): Nc1nonc1-c1nc2c(F)ccc(F)c2n1Cc1cccnn1
InChIKey: SEUBVELKWLDWJG-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 329.27, ALogP 1.78, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]23CCO3)c(=O)[nH]1
InChIKey: OZJJRKVOISYTCX-KNZONXKQSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 549.22, ALogP -1.54, HBA 14, HBD 7, PSA 288.1, QED 0.18
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)Nc3ccc(F)cc3)n2)c1
InChIKey: HQQOTXPRFXHIDT-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 327.32, ALogP 2.13, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(F)cc3NC(=O)/C=C/CN(C)C)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
InChIKey: ATNAOKUIYWXNGZ-BQYQJAHWSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 603.74, ALogP 4.71, HBA 6, HBD 3, PSA 106.77, QED 0.29
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MPPLZMDKEVGBGV-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 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 482.58, ALogP 5.59, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): Cn1c([C@@H](Cc2ccccc2)NCc2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: SOUVSAISQJMEHD-OAQYLSRUSA-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 = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.48, ALogP 3.77, HBA 5, HBD 3, PSA 79.18, QED 0.33
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4cccc(F)c4[nH]3)c2C12CCC2
InChIKey: QRCQFFZUXUVNGM-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.41, ALogP 3.76, HBA 2, HBD 3, PSA 76.81, QED 0.65
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RNLCBFBVMYAPNZ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 613.65, ALogP 3.83, HBA 10, HBD 4, PSA 159.86, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC2CCOCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
InChIKey: MGGPEICFYAGHKB-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 582.62, ALogP 5.63, HBA 5, HBD 4, PSA 112.32, QED 0.26
Compound (SMILES): O=S(=O)(c1nnc(-c2ccc(Cl)cc2)o1)C1COC1
InChIKey: WELFWBBZMUCJNM-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 300.72, ALogP 1.56, HBA 6, HBD 0, PSA 82.29, QED 0.86
Compound (SMILES): O=C(NC1CC1)N1Cc2[nH]nc(-c3cc4ccc(Cl)c(F)c4[nH]3)c2C12CCCC2
InChIKey: PMENWXYDPVDWLB-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 413.88, ALogP 4.81, HBA 2, HBD 3, PSA 76.81, QED 0.56
Compound (SMILES): Cn1c(C(=O)Nc2ccc(F)cc2)cc2c(C#Cc3ccc(F)cc3)ncnc21
InChIKey: MYGGHUWWCQBVDM-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 = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 388.38, ALogP 3.9, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): NCCNC(=O)c1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1
InChIKey: QTLJZOHRQMPSKY-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 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 405.46, ALogP 1.63, HBA 6, HBD 4, PSA 124.95, QED 0.4
Compound (SMILES): CC(C)Oc1nc2nn(C34COC(C)(C3)C4)cc2cc1C(=O)Nc1cccn([C@@H]2C[C@@H]2F)c1=O
InChIKey: YRZABOXBJPGNGN-NISCGVPASA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 467.5, ALogP 3.19, HBA 8, HBD 1, PSA 100.27, QED 0.6
Compound (SMILES): FC1(F)CNCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChIKey: ZJHWIFJXZQBDAJ-UHFFFAOYSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.5, ALogP 3.19, HBA 7, HBD 2, PSA 75.2, QED 0.63
Compound (SMILES): COc1ccc(C(=C[C@@H]2COC[C@H]2S(=O)(=O)c2nc(-c3ccc(Cl)cc3)cs2)c2ccc(OC)cc2)cc1
InChIKey: FTTAKEXCYZIKIR-SKCUWOTOSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.12, ALogP 6.4, HBA 7, HBD 0, PSA 74.72, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCc3ccc(F)cc3Cl)CCC(=O)N12
InChIKey: OFPQBPMBKWWCPD-QBLOJZIGSA-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 551.06, ALogP 5.16, HBA 3, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): CCn1c(-c2cc(C(=O)O)[nH]n2)cc2ccccc21
InChIKey: USKUPKSRFVRJNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 255.28, ALogP 2.75, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): COc1ccccc1N(C)C(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: YILOYQGZUKRGOX-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 323.36, ALogP 2.01, HBA 6, HBD 0, PSA 73.14, QED 0.72