lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RADDPPXLTJFYNZ-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 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 682.71, ALogP 6.5, HBA 9, HBD 3, PSA 158.42, QED 0.14
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: OCTFFCHXWNZWFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KB (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.5, ALogP 5.71, HBA 7, HBD 3, PSA 104.21, QED 0.44
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@@H](C)c3cccc(Cl)c3)cn4C)ccn2n1
InChIKey: STSUISYBFWXCPP-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.02, ALogP 5.63, HBA 6, HBD 2, PSA 93.32, QED 0.31
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CC1CCC1
InChIKey: WYKHLISCNZILTP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.21, ALogP 4, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1
InChIKey: BNCAIJCEXIDURW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.3, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CS(=O)(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: HKOCWZYVOUHOSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 442.52, ALogP 0.8, HBA 6, HBD 2, PSA 144.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: NAZOKEQAANOOBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8288 nM (pChEMBL 5.079999923706055)
Descriptors: MW 429.5, ALogP 1.42, HBA 7, HBD 2, PSA 114.87, QED 0.57
Compound (SMILES): COc1cc(C2CCCC2)c(OC)cc1CCN.Cl
InChIKey: AGYQDHTWFZPARQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 249.35, ALogP 2.86, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccccc1Cn1c(=O)n(C2CCN(c3c(C)cccc3C)CC2)c2ccccc21
InChIKey: XEXVIDQVGJRCPT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.58, ALogP 5.32, HBA 5, HBD 0, PSA 39.4, QED 0.42
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCOCC4)cc3c2)cs1
InChIKey: JSCWNUHPLJLDDW-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.42, ALogP 4.39, HBA 4, HBD 2, PSA 67.01, QED 0.67
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: FLCGIYWIRFCVGF-DXRJIXAESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 746.9, ALogP 5.37, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): COc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(OC)c1
InChIKey: QFIHOAILFFKXCI-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 356.47, ALogP 5.59, HBA 3, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XCCFHIMCLZGLNA-SAJKMHEWSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by voltage-clamp assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 3451.97
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: MHGQVOUXABZGON-QRAVFQSKSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1285.42
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(B(O)O)cc2)NC1=O
InChIKey: RCTIXJZLSMFSLO-CKWFMCAISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 646.64
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc4c(c(N)c3c2)CCCC4)c1.Cl
InChIKey: KYDYLLFIUIZSRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.42, ALogP 5.1, HBA 3, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): Cc1ccc(CCCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.Cl
InChIKey: STNGCYOWBLBCEU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 356.42, ALogP 2.29, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: UCCPIGHIRYJWNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 7644 nM (pChEMBL 5.119999885559082)
Descriptors: MW 546.6, ALogP 6.28, HBA 7, HBD 2, PSA 111.67, QED 0.22
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIKey: QXCJARZJIWFRGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 596.73, ALogP 4.16, HBA 8, HBD 5, PSA 139.71, QED 0.14
Compound (SMILES): O=C(CN1C(=O)CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21)NCCO
InChIKey: FEHMVHAWDJYHKQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 507.55, ALogP 2.32, HBA 8, HBD 2, PSA 125.61, QED 0.35
Compound (SMILES): CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)cc5)cc4c32)C1
InChIKey: VICUFCKPAORKNQ-GMAHTHKFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.61, ALogP 4.63, HBA 7, HBD 0, PSA 61.52, QED 0.35
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1F)(C3)C2
InChIKey: SQTAJLLFTMZPIZ-BPVJQJKNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 593.72, ALogP 3.11, HBA 6, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): CO[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: BDVRJCQREJAPSI-SNRMKQJTSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.93, ALogP 4.53, HBA 6, HBD 0, PSA 62.06, QED 0.62
Compound (SMILES): COc1cc(C)ccc1NC(=O)Cc1ccccc1C(C)C
InChIKey: FWTBTCHVYZBQBA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 297.4, ALogP 4.31, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)CC(NC(C)C)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: ZZSCZFHGIMBWEO-CTTUZFCVSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.58, ALogP 4.54, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): O=c1[nH]c2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2[nH]1
InChIKey: XZBDSRCDRUDZPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 393.41, ALogP 3.1, HBA 6, HBD 2, PSA 104.62, QED 0.48
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCOCC4)c3c2)CC1
InChIKey: PVPGLIVKDBOIME-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 571.68, ALogP 5.7, HBA 7, HBD 2, PSA 74.24, QED 0.26
Compound (SMILES): Cc1ncc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: VMMOYCSIQQOSJQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): C[C@H]1CN(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CCN1c1ccc(C#N)cc1
InChIKey: BPQKOZWHCUVAHP-HJPURHCSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 14013 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.48, ALogP 3.35, HBA 6, HBD 2, PSA 103.39, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: VJGROLHCHUSHQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 625.8, ALogP 4.88, HBA 9, HBD 2, PSA 114.15, QED 0.24
Compound (SMILES): CC(C)CNC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: GADQDNCZMHHSBR-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 338.41, ALogP 4.36, HBA 3, HBD 2, PSA 59.59, QED 0.8
Compound (SMILES): O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ODOXTNZYNZQBPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.33, ALogP 2.57, HBA 6, HBD 2, PSA 110.16, QED 0.6
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1)C(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C
InChIKey: QLPAUFUZZNCVKJ-DHIFEGFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin) using Ac-Tyr-Val-Ala-Asp-AFC as fluorogenic substrate by fluorescence based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 589.69, ALogP 3.83, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C
InChIKey: FORDOAMORIQHIR-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 596.73, ALogP 4.16, HBA 8, HBD 5, PSA 139.71, QED 0.16
Compound (SMILES): Cc1cccc(CN(C(=O)c2ccc(Cl)cc2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1
InChIKey: DSGZBNOKAZVFHY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.02, ALogP 6.08, HBA 4, HBD 1, PSA 67.87, QED 0.3
Compound (SMILES): CCOc1cc(CN2CCC(O)(Cc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: CGLRUGDYFURBPJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 507.6, ALogP 5.56, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(-c2ccc(OC)c(OC)c2)c1C#N
InChIKey: JDLIBQGXUKELOQ-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 = 9236 nM (pChEMBL 5.039999961853027)
Descriptors: MW 494.57, ALogP 4.98, HBA 9, HBD 0, PSA 99.9, QED 0.29
Compound (SMILES): C[C@H](c1cccc(-c2cccs2)c1)N(C)Cc1ccc(O)cc1
InChIKey: AAXLGTZNRDQLGI-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 323.46, ALogP 5.31, HBA 3, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)c1C
InChIKey: RWZLNUOVWQMIQV-AKQYFKQTSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 622.77, ALogP 4.74, HBA 8, HBD 6, PSA 148.5, QED 0.13
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: AZOXWOCICFEBCQ-PMERELPUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 575.64, ALogP 4.49, HBA 6, HBD 1, PSA 60.94, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2C(=O)c2ccc3c(c2)N(C)c2ccccc2S3)cc1
InChIKey: WLAZFHIDRZMHEW-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.56, ALogP 6.77, HBA 5, HBD 0, PSA 37.61, QED 0.29
Compound (SMILES): O=C(NCCCCc1cc(O)cc(=O)[nH]1)c1ccccc1
InChIKey: UGJNMJMCEFPCAS-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 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 286.33, ALogP 1.83, HBA 3, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cn(CCOCCOCCOCCC(=O)N(C)CCN(C)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VFZVBPHYIJDIMG-IWDMOQEJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1122.29
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(Cl)nc1)NC2(C)C
InChIKey: VWMJARSKNASUHI-NFAWXSAZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.81, ALogP 4.13, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): COc1ccc2nc(N3CCOCC3)c(-c3cc(-c4cccc(O)c4)[nH]c(=O)c3C#N)cc2c1
InChIKey: KGJLDPAYBLOSNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 3.68, HBA 7, HBD 2, PSA 111.47, QED 0.48
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(CC3CC3)c(O)cc2O)cc1
InChIKey: TVSXJVCCBPAJCN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 336.39, ALogP 3.91, HBA 5, HBD 2, PSA 67.51, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CCN(C(=O)CCC(=O)O)CC2)c(OC(F)F)n1
InChIKey: QJGRGFHZDARDCX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 503.55, ALogP 4.48, HBA 5, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: ZBSUQUPPOOUDBF-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 334.39, ALogP 3.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3c(OC)ccc(F)c3F)nn2)cc1
InChIKey: IUIGBBDHABYFCD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.33, ALogP 3.07, HBA 6, HBD 0, PSA 66.24, QED 0.66
Compound (SMILES): CCOC(=O)[C@@H]1CCC[C@@H](N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIKey: CIXCZMMESQVZNW-WYRRKIMPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 599.17, ALogP 6.19, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccccc3Cl)ccc(O)c2N1
InChIKey: UEADBKGQLPWHSH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.01318 nM (pChEMBL 10.880000114440918)
Descriptors: MW 362.81, ALogP 2.24, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): O=C(O)CC(O)(CCc1ccc2ccccc2c1)C(=O)O
InChIKey: IOSZOHHEUVCBFU-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 288.3, ALogP 2.06, HBA 3, HBD 3, PSA 94.83, QED 0.76
Compound (SMILES): CCc1cccc(C)c1C(=O)N(CC)C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: QIRKVEZWOQFACY-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 535.54, ALogP 3.65, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1nc2ccccn2c1-c1ccc(Cl)cc1
InChIKey: XKYSBNMDPWNCLP-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 453.95, ALogP 7.09, HBA 5, HBD 1, PSA 46.4, QED 0.29
Compound (SMILES): COc1cc2nc(SCC(=O)O)nc(Nc3ccc(C4CC4)c4ccccc34)c2cc1OC
InChIKey: WEXOZAVXQFNOMY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 14C- uric acid assessed as uric acid absorption by measuring intracellular liquid radiation value by liquid scintillation counting analysis
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.54, ALogP 5.6, HBA 7, HBD 2, PSA 93.57, QED 0.26
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cnc4c(C(F)(F)F)cc(CN5CC6CC(C)(C6)C5)cn4c3=O)c2)C[C@H](C)C1
InChIKey: RRDGJMSJUBUGNE-QRRSRKGFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.64, ALogP 5.46, HBA 7, HBD 0, PSA 68.32, QED 0.32
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ccnc3C2)c2nc(C)c(C)nc21
InChIKey: HJGOWJFFRDFGEE-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): CCn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1
InChIKey: KDGCUTVRQCCZKO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably expressed in G-402 cells
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 491, ALogP 3.81, HBA 6, HBD 0, PSA 74.57, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C3=CS(=O)(=O)c4ccccc4C3=O)on2)cc1
InChIKey: DGXODLDEWRUZBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.38, ALogP 3.66, HBA 5, HBD 0, PSA 77.24, QED 0.7
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4cc(F)ccc4[nH]3)C[C@@H]21
InChIKey: NDZWTVDDZTUZSJ-IFSAWZKESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.5, ALogP 1.61, HBA 4, HBD 3, PSA 111.37, QED 0.58
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3ccc(F)cc3)ccc2[nH]1
InChIKey: AOGHVXHSPZUBKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 299.31, ALogP 2.31, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)o1
InChIKey: LKRDACZGICVELR-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.34, ALogP 4.92, HBA 3, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): O=C1/C(=C/c2c(F)c(F)c(F)c(F)c2F)Oc2c1ccc(O)c2O
InChIKey: FSRQNZXISFCCAM-CLTKARDFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 1091000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 344.19, ALogP 3.41, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CC(N)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: UBMUWDCIIGOTRX-UHFFFAOYSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 237.31, ALogP 3.25, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): Cc1ccc(NCCNC(=N)N)cc1CN[C@H](C)c1cccc2ccccc12
InChIKey: SFOZUXFQEHWPCB-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.52, ALogP 3.89, HBA 3, HBD 5, PSA 85.96, QED 0.23
Compound (SMILES): NC(=O)c1cccc2cn(CC(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)nc12
InChIKey: JIFQFFWMMJAFDQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.39, ALogP 1.29, HBA 7, HBD 1, PSA 110.24, QED 0.66
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3CCCCC3)cc12
InChIKey: ZQMUZDJQPABFRG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.46, ALogP 3.87, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: OLAAFJDQIDTLJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 416.43, ALogP 1.4, HBA 6, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey: IXNSOVAESCFZIC-UTKHHMSDSA-N
Target: Glypican-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51654
Assay: Binding affinity to GPC3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2091.36
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QMDDUHWUGOCYKA-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 496.6, ALogP 6.41, HBA 5, HBD 2, PSA 53.96, QED 0.32
Compound (SMILES): CC1NC(n2nnc3ccc(-c4ccnn4-c4ccc(C#N)cc4)cc32)CCS1
InChIKey: HSQNZTKSXMJIHE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 401.5, ALogP 3.73, HBA 8, HBD 1, PSA 84.35, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: JGEKLNFRIGPSPT-PBLHOMEFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 4362.81
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)[C@H](CC3CCCCC3)NC(=O)OCc3ccccc3)C[C@@H]21
InChIKey: ORYUCPUSJBIZKT-QCOJBMJGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 580.73, ALogP 2.94, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CP(C)(=O)c1ccccc1/C=C(\C#N)C(=O)NCC1(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OMAUAIOHGJMUIU-GHRIWEEISA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.41, ALogP 4.71, HBA 3, HBD 1, PSA 69.96, QED 0.4
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc3c(c2)CCO3)c1
InChIKey: OEBPZTRLSLCHJC-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.52, ALogP 4.43, HBA 4, HBD 2, PSA 73.58, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: JGWXTXMXVIFIMG-XQUFAZJDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.23, ALogP 4.08, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): c1ccc(CCCCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: DMDBKXHEJUFCME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.49, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccco2)c(N)n1
InChIKey: RJWWVOUOVLGQMX-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 264.25, ALogP 0.22, HBA 8, HBD 3, PSA 160.12, QED 0.52
Compound (SMILES): Nc1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)ccn1
InChIKey: NMOJGMOJJOAEST-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.35, ALogP 3.82, HBA 4, HBD 3, PSA 95.24, QED 0.56
Compound (SMILES): C=CCN(CCCc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: SAZUNWQHVHAYJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.52, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccc(-c2cn(CCCCCCC(=O)NO)nn2)cc1
InChIKey: LZANTLQYOHNUSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 435.49, ALogP 2.17, HBA 10, HBD 3, PSA 149.66, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIKey: CPQPQQLGKVAUSQ-LFDXBBTBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 (unknown origin)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 554.78, ALogP 4.34, HBA 4, HBD 4, PSA 116.4, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(F)c(CO)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: IVOHEBHEHOPDOX-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 559.05, ALogP 5.6, HBA 8, HBD 3, PSA 118.95, QED 0.2
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2C2CCCCC2)c1
InChIKey: FRPVQWAWSPYUTA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.44, ALogP 3.29, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1ccccc1C1OCCCN(C(=O)N2CCC(C(=O)O)CC2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: BOFPGGQQLXBVEY-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.13, ALogP 5.46, HBA 5, HBD 1, PSA 99.62, QED 0.51
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccn(C)c2C)c1
InChIKey: HKXTYKBIRSHAJX-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.52, ALogP 4.14, HBA 4, HBD 2, PSA 69.28, QED 0.64
Compound (SMILES): C[C@H](O)[C@@H](N)C(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: MSTIUEWKCSHFML-KNGNLYPASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.4, ALogP 4.97, HBA 4, HBD 3, PSA 95.24, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: FSZCRDFBHYDYEK-AKOOALSVSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 1 NS4B assessed as inhibition constant
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 760.89, ALogP 1.67, HBA 10, HBD 4, PSA 209.1, QED 0.19
Compound (SMILES): O=c1nc(NCc2ccc(C(F)(F)F)cc2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: MVKIFXTXXYBPLJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 2414.5 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.43, ALogP 3.96, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)c(Cl)c1
InChIKey: RWMKTNLPUAJVIR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.86, ALogP 2.63, HBA 7, HBD 2, PSA 111.37, QED 0.66
Compound (SMILES): O=C1C(c2cc(-c3ccc(C(F)(F)F)cc3)no2)=CS(=O)(=O)c2ccccc21
InChIKey: WBXDQQMGNMGWNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 405.35, ALogP 4.37, HBA 5, HBD 0, PSA 77.24, QED 0.63
Compound (SMILES): Cc1cccc(C)c1N1CC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)C1
InChIKey: IQWPSMSSSOYKTR-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 451.49, ALogP 5.55, HBA 4, HBD 0, PSA 30.17, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-c1noc(C)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: JICCWRLHGVGFQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.38, ALogP 3.14, HBA 6, HBD 1, PSA 103.6, QED 0.34
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1ccc(Cl)cc1)CC2
InChIKey: KEXQEXQFOLCEPW-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.88, ALogP 3.59, HBA 4, HBD 2, PSA 61.02, QED 0.71