lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: BDVKRYQQKRTZOA-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 665.8, ALogP 4.29, HBA 10, HBD 2, PSA 120.34, QED 0.23
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3C(=O)[C@@H]4CC[C@H]3C4)s2)c1
InChIKey: NTPYVYOATNQFQQ-PTUXOGIPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 515.68, ALogP 5.08, HBA 5, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CN(C)c1ccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: GKGMLKNPXDYMFF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 419.51, ALogP 4.56, HBA 6, HBD 0, PSA 72.39, QED 0.47
Compound (SMILES): Cc1nc(Nc2ccc(N(C)C)cc2)c2ccccc2n1
InChIKey: VHSICHXPEJABMJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.75, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3P(C)(C)=O)cc12
InChIKey: VRWRBKDASQKMRK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 374.36, ALogP 2.92, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C3CC3)CC2)c1Cl
InChIKey: XGJCKKNNRRMZNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.93, ALogP 2.56, HBA 7, HBD 0, PSA 85.39, QED 0.65
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QSPUZOGYLYLSKG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@H]2CC[C@H](N3CCCCC3)CC2)ncc1Cl
InChIKey: SGOWCARCPVHVOT-WGSAOQKQSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.07, ALogP 5.57, HBA 6, HBD 1, PSA 75.19, QED 0.59
Compound (SMILES): Cn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: KUSJCBNDIADPTN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 328.4, ALogP 2.27, HBA 6, HBD 2, PSA 92.83, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NC1CCCCC1
InChIKey: LYLWGHHENUEULW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 289.42, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(NC(=O)c4ccc(OC)cc4)cc3)nn2)cc1
InChIKey: HXOJUKWQYMEGRI-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Induction of his-tagged human alpha-Synuclein fibril depolymerization measured for 1 day by ThT fluorescence assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 414.47, ALogP 4.26, HBA 6, HBD 1, PSA 78.27, QED 0.49
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BFRKFHUISFQHGV-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 574.77, ALogP 6.31, HBA 7, HBD 3, PSA 101.58, QED 0.13
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C)nc(C)c3)CC2)s1
InChIKey: CLZLCRCOFBFQOE-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 62.52 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.51, ALogP 3.38, HBA 5, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)N(CC1CCCCC1)c1ccccc1
InChIKey: RNZAUSIOLSESPR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from PDEdelta (unknown origin) assessed as dissociation constant incubated for 10 hrs by fluorescence anisotropy
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.68, ALogP 4.81, HBA 4, HBD 1, PSA 55.89, QED 0.58
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1ccccc1F
InChIKey: UFQOMDJHXLOHEB-NBVRZTHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 479.37, ALogP 3.66, HBA 4, HBD 1, PSA 87.03, QED 0.56
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.94, ALogP 4.04, HBA 4, HBD 0, PSA 28.6, QED 0.79
Compound (SMILES): Cc1ccccc1CCc1cc(O)cc(=O)[nH]1
InChIKey: SDSRBMYNCZGSPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 229.28, ALogP 2.17, HBA 2, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(F)c(O)c(C)c3O[C@@H]21
InChIKey: SOWVMQVXKBLHPZ-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.34, ALogP 1.69, HBA 7, HBD 2, PSA 102.29, QED 0.73
Compound (SMILES): Cc1ccc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)cc1
InChIKey: WCOQTILCYIKIQE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.76, ALogP 3.06, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@]3(C)CCNC(=O)C3)c2)nc(C2CC2)n1
InChIKey: MJHAVQLUTIGEJB-OAQYLSRUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.45, ALogP 3.08, HBA 4, HBD 2, PSA 83.98, QED 0.87
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CC(O)NC1=O)C(C)(C)C
InChIKey: ZDLYYOHLCLRQBZ-WOXVELEUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.49, ALogP 0.39, HBA 7, HBD 4, PSA 160.86, QED 0.41
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccccc3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: CJBFQIDHOYHGJX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 390.47, ALogP 3.72, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Br)c(OCc3cccc(Br)c3)ccc12
InChIKey: PZNNYZBHLAJXCD-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.12, ALogP 4.83, HBA 4, HBD 1, PSA 76.74, QED 0.53
Compound (SMILES): CSCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: LGJCOYISTREYDO-SLJYAKFTSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 862.9
Compound (SMILES): Clc1ccc2c(c1)CC(CNC1CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: JJGYJOGSRMYFBQ-SXKCCWGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 508.07, ALogP 4.9, HBA 7, HBD 1, PSA 74.09, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCN(C(=O)OC(C)(C)C)CC4)c3c2)CC1
InChIKey: BGYHTVMPSXRLFI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 670.81, ALogP 6.92, HBA 8, HBD 2, PSA 94.55, QED 0.19
Compound (SMILES): [O-][S+](CCN1CCCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: GTPXBKXJSXCFEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 512.67, ALogP 4.41, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)C2(c3ccc(Cl)cc3)CCCC2)[nH]c(=O)c1C
InChIKey: TWGPIEFWVLKHDE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at 3xHA-tagged full-length human CFTR F508del mutant expressed in human CFBE41o- cells assessed as restoration of plasma membrane density of channel incubated for 24 hrs in presence of VX-809/N-(5-(4-fluorobenzyl)thiazol-2-yl)-2,5-dimethylfuran-3-carboxamide by ELISA
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 494.02, ALogP 5.4, HBA 6, HBD 2, PSA 92.67, QED 0.39
Compound (SMILES): NC(=O)Nc1ccc(O)cc1
InChIKey: MHVJUTLRTHDAOG-UHFFFAOYSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Competitive inhibition of prolidase (unknown origin) in erythrocytes assessed as inhibition constant
Measurement: Ki = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 152.15, ALogP 0.88, HBA 2, HBD 3, PSA 75.35, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)N(C)c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: MIAVDIAQTJAHLX-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.46, ALogP 1.37, HBA 6, HBD 2, PSA 121.46, QED 0.68
Compound (SMILES): CNC(=N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NBBBWNYOLQKFCM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.51, ALogP 3, HBA 5, HBD 4, PSA 110.21, QED 0.33
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CC(F)(F)F)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: JWCQUTLXPMTBHQ-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.56, ALogP 5.44, HBA 4, HBD 2, PSA 62.81, QED 0.34
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2cccc(C#N)c2)cc1C
InChIKey: IMYJXLGREZTKDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.46, ALogP 4.84, HBA 3, HBD 2, PSA 81.99, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Nc3ccc(N)cc3)c3ccccc3n2)cc1
InChIKey: DLNCSQZXVNOGKB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 2, PSA 97.97, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: BTRLPVFYRKCJIU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 491.68, ALogP 5.19, HBA 7, HBD 1, PSA 73.65, QED 0.48
Compound (SMILES): Cc1cccc2cc(C(=O)Nc3ccccc3)[nH]c12
InChIKey: IEEMQZYPIOENMT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of MMSET (953 to 1240 residues) (unknown origin) by Alpha Screen assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 250.3, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)cc1
InChIKey: CVHJKEXQRAYLTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 416.53, ALogP 6.77, HBA 4, HBD 1, PSA 41.05, QED 0.34
Compound (SMILES): O=C(CS)Nc1ccc(CNC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: AOSFDUHMEZMOHW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 484.63, ALogP 4.83, HBA 4, HBD 3, PSA 66.37, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2CC2CC2)cc1
InChIKey: KSUSUJKEPHDKQR-XTEPFMGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): COc1cc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc(OC)c1
InChIKey: IGEJYTKVNHMCNE-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 497.58, ALogP 5.03, HBA 5, HBD 4, PSA 100.3, QED 0.2
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CC3(COC3)C2)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: HMSWMKVEIYCXFN-XGCAABAXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.63, ALogP 4.19, HBA 6, HBD 1, PSA 76.14, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C)CC2)cn1
InChIKey: UPVBZFOLVRACAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.47, ALogP 2.31, HBA 6, HBD 0, PSA 80.46, QED 0.71
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C)c2n1
InChIKey: AVVYINHOOUNJAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.86, ALogP 4.06, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CN(C)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: VUWIWUSWOQBPEP-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 536.65, ALogP 3.12, HBA 6, HBD 3, PSA 119.05, QED 0.3
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3cc[nH]c3)CC2)c2ccccc21
InChIKey: BAPLNZFFPJEQOP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 12.99 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.42, ALogP 2.46, HBA 4, HBD 1, PSA 65.64, QED 0.84
Compound (SMILES): CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: MBZAOPVYXLWPRV-FKBYEOEOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 491.44
Compound (SMILES): O=C(NNC(=S)Nc1ccc(OC(F)(F)F)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: JGVVYXZKNQGURB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 521.52, ALogP 5.91, HBA 4, HBD 4, PSA 91.07, QED 0.17
Compound (SMILES): O=C(NCCCN(CCCO)Cc1ccccc1)c1ccc(-c2ccccc2)s1
InChIKey: XGRAEFZTODBDFT-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.57, ALogP 4.42, HBA 4, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-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 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): Cc1cc(/C=C/C(=O)NO)ccc1/C=C1/C(=O)NCC(=O)N1C
InChIKey: KQEBMKKHRJQIHH-GVVZRPPFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 213.62 nM (pChEMBL 6.670000076293945)
Descriptors: MW 315.33, ALogP 0.44, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cc2ccccc2s1)C(=O)NC1CCCC1
InChIKey: DPARNKJZCMQTMU-DTQAZKPQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 3.67, HBA 5, HBD 1, PSA 87.03, QED 0.72
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)N1CCOCC1
InChIKey: WVURPDLWUHLHIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4965 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.6, ALogP 3.93, HBA 7, HBD 1, PSA 90.23, QED 0.52
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccccc4F)cc3c2)cs1
InChIKey: VAHDQYBMNMQMTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: IWZRAKKNICILEI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.36, ALogP 3, HBA 7, HBD 3, PSA 113.29, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CC3)N2Cc2ccc(Cl)cc2)cc1
InChIKey: GKITXXDALIHIEC-XTEPFMGCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 529.04, ALogP 5.13, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C[N+](CC)(CC)CC)c1.[Br-]
InChIKey: HAPSPSVVFNUOSJ-KYYDUREMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 696.08, ALogP 10.09, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): COc1ccc(CN2[C@H](C(=O)NCc3ccc(C(=O)NO)cc3)Cc3c([nH]c4ccccc34)[C@H]2C2CC2)cc1
InChIKey: BKQWDJKCWYRGBZ-LMSSTIIKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 524.62, ALogP 4.49, HBA 5, HBD 4, PSA 106.69, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(C(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: IQWJFSWUKSDTBA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.49, ALogP 4.01, HBA 4, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)[C@@H]3CCCN3)s2)c1
InChIKey: YWGJYNOJOABGLU-BCHFMIIMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 517.7, ALogP 3.97, HBA 6, HBD 5, PSA 94.29, QED 0.3
Compound (SMILES): O=c1nc(NCc2ccc(Br)cc2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: VOMQNUMWUGWZGM-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 425.33, ALogP 3.7, HBA 4, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1OCCCCC(=O)NO
InChIKey: OVRPYPDTDYKDSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 364.83 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.44, ALogP 4.34, HBA 5, HBD 2, PSA 95.24, QED 0.34
Compound (SMILES): O=C(CS)NCCCCCNC(=O)N1CCc2c(c3ccccc3n2Cc2ccccc2)C1
InChIKey: YUJFHBDFMBGDST-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 4815 nM (pChEMBL 5.320000171661377)
Descriptors: MW 464.64, ALogP 3.97, HBA 4, HBD 3, PSA 66.37, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC[N+](CC)(CC)CC.[Br-]
InChIKey: OEOJQHISMIGGIH-GXUZKUJRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 648.04, ALogP 8.45, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: XBAGQZOBOGXAKC-QKDODKLFSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 704.92, ALogP 3.96, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC6(C5)CC6(F)F)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PLTLTIZSFDFQQX-JOCHJYFZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 577.53, ALogP 4.81, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N(C)C/C=C/S(C)(=O)=O)on1
InChIKey: SAEFJJPJWMHMNR-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.42, ALogP 2.37, HBA 6, HBD 0, PSA 89.71, QED 0.75
Compound (SMILES): CC(C)C(=O)c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: BMCJUVIHHNEIEI-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 600.69, ALogP 5.85, HBA 8, HBD 1, PSA 106.78, QED 0.21
Compound (SMILES): Cc1nc2oc3c(NC4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: CCAKAKFVKIASLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.76, ALogP 4.01, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](OC(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: UNXNEMFYAUGMFX-SBJFKYEJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 505.49, ALogP 0.8, HBA 7, HBD 3, PSA 149.86, QED 0.46
Compound (SMILES): Cc1nc(C2(CNC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)NC(=O)NC2=O)c(C)s1
InChIKey: CCRPNNHPSWRNKE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 488.49, ALogP 3.91, HBA 5, HBD 3, PSA 100.19, QED 0.47
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CNCC4)CC2)s1
InChIKey: CLDPUOPOFBMSAH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 99.89 nM (pChEMBL 7)
Descriptors: MW 394.54, ALogP 3.01, HBA 5, HBD 2, PSA 57.26, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)nn2)CCN1C(=O)Cc1ccc(C2CC2)cc1
InChIKey: HBAFGWPIUBGKGI-OAHLLOKOSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.45, ALogP 2.51, HBA 5, HBD 0, PSA 73.12, QED 0.84
Compound (SMILES): O=C(O)[C@@H]1CCCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)C1
InChIKey: ZKOOGAFNCCPECB-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 373.42, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): N#Cc1ccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: PTRNQORTFZNVQP-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.3, ALogP 1.81, HBA 7, HBD 1, PSA 113.92, QED 0.76
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(-c3cccs3)s2)c1
InChIKey: RABBXSOFSZKGCX-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.67, ALogP 6.33, HBA 5, HBD 3, PSA 53.16, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1Cl)C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: SJTINGYPRBJJTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 400.89, ALogP 4, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc4c3OCO4)cn2)c1
InChIKey: TXISSTICYQERSB-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.3, ALogP 1.67, HBA 8, HBD 1, PSA 108.59, QED 0.75
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(CO)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIKey: SXIWNCRXTPAHCC-IONYDWJHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.43, ALogP 2, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): CN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OC2CCC2)c1
InChIKey: KPIDCTWQCDGQBY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.5, ALogP 5.57, HBA 3, HBD 1, PSA 58.22, QED 0.44
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccccc3F)cn2)c1
InChIKey: DIEFQUREEQTTAZ-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 314.28, ALogP 2.08, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccc(/C=C/C(=O)NO)cc1)C3
InChIKey: MAWKWZMVTOKWMM-RMKNXTFCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 377.44, ALogP 3.25, HBA 4, HBD 3, PSA 77.59, QED 0.36
Compound (SMILES): Cn1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cn1
InChIKey: AJIRLUWVMCLWFU-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.43, ALogP 3.3, HBA 6, HBD 1, PSA 59.12, QED 0.61
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)c2cccc(C)n2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: LUOWHSAKUFVMCX-MHZLTWQESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 5.5, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)C1.[Na+]
InChIKey: YUPKDTDSHGKFOH-RRAVCSQWSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to sialyl LewisX mimetic 21a pretreated Blue-NHS-labelled E-selectin Lec-EGF/SCR1/SCR2 domain (unknown origin) measured after 20 mins by microscale thermophoresis
Measurement: Kd = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 893.89, ALogP -1.54, HBA 18, HBD 9, PSA 332.02, QED 0.09
Compound (SMILES): CCCNC(=O)/C(=C/c1ccc(Cl)cc1)CS(=O)(=O)CCC#N
InChIKey: KFYNABRYCOYQCP-SDNWHVSQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.86, ALogP 2.58, HBA 4, HBD 1, PSA 87.03, QED 0.73
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNC1)CCCCCOc1ccccc1CN3
InChIKey: FGNHJXSBQQICEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(C(N)=O)cc3)nc3ccccc23)cc1
InChIKey: SEMJQJQLHYJRJA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.45, ALogP 4.21, HBA 5, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1F
InChIKey: YWSFWOLWFZFBAQ-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 141.15 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.52, ALogP 3.22, HBA 7, HBD 3, PSA 110, QED 0.67
Compound (SMILES): COc1cc(F)cc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: IIMCWVSPLDENJJ-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 344.3, ALogP 2.09, HBA 7, HBD 1, PSA 99.36, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Br)c(OCc3cccc(C(F)F)c3)ccc12
InChIKey: KQFNZAKWYSJRQY-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.24, ALogP 5.01, HBA 4, HBD 1, PSA 76.74, QED 0.53
Compound (SMILES): CCCCCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-UYNNABTASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): COc1ccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1OC
InChIKey: WGONWDYWKVVHMK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 497.58, ALogP 5.03, HBA 5, HBD 4, PSA 100.3, QED 0.2
Compound (SMILES): CN(C)C1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: HHBVOCULECNODA-IDAQTIHDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.98, ALogP 4.45, HBA 6, HBD 0, PSA 56.07, QED 0.6
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1F
InChIKey: FHLWZGFDPHYHFW-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: ZQTCDKFKYFJPCS-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.8, ALogP 2.02, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): Cc1ccc(CC(CNC(=O)C2CC2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: YCKJCAQIDAGGEJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.6, ALogP 4.9, HBA 4, HBD 2, PSA 62.81, QED 0.39
Compound (SMILES): Cc1nc2sc3c(NCc4ccc(OC(F)F)cc4)nncc3c2c(C)c1Cl
InChIKey: ZKUOSIUZGCMGMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.87, ALogP 5.72, HBA 6, HBD 1, PSA 59.93, QED 0.45