lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F
InChIKey: GLXOAGUUYVCIFE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 464.49, ALogP 4.28, HBA 6, HBD 1, PSA 86.63, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: LHFKUKGBUIOAFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccccn3)CC2)c2ccc(F)cc2)cc1
InChIKey: YEXPCMHCZYAHCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 602.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.48, ALogP 4.29, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCC(O)C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: ZWHNUVFVIIUOBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 621.47, ALogP 4.92, HBA 8, HBD 2, PSA 113.76, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(Nc3n[nH]c(C)c3C)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)CC1
InChIKey: QCKJYAUNGNUTEK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 492.65, ALogP 4.2, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DVWBHLMOMYEMGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F
InChIKey: CYADIXZUNKDWSB-APPDUMDISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 448.95, ALogP 3.72, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): COCCN1CCc2c(cc(-c3ccnc(NC4CCOCC4)n3)n2C)C1=O
InChIKey: IYQJTXLMTJOORF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.47, ALogP 1.72, HBA 7, HBD 1, PSA 81.51, QED 0.82
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N(C)C
InChIKey: YJMSDQWGAHXQSN-GGAORHGYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.54, ALogP 3.67, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC(CN)CC3)nn2-c2ccc(C#N)cc2)on1
InChIKey: HNWFBWVJCLEFGW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.47, ALogP 2.43, HBA 8, HBD 1, PSA 123.2, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: JRJWAARCOBEVOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human mu opioid receptor expressed in HEK293-TSA cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 462.64, ALogP 4.99, HBA 5, HBD 0, PSA 50.6, QED 0.43
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: ALGJGJHWNSFSSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 503.53, ALogP 5.45, HBA 5, HBD 3, PSA 101.29, QED 0.34
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: HHCOJLNHWQAODR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 709.67, ALogP 9.5, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CCCCCCn1c(C)cc(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: SHXRDJCNPNTNAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 766.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.44, ALogP 1.81, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: NHPZKKKSCYVHAN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.67, ALogP 5.95, HBA 7, HBD 0, PSA 70.81, QED 0.29
Compound (SMILES): CC(C)CNc1nc(Nc2ccc3c(c2)NC(=O)COC3(C)C)nc2ccoc12
InChIKey: IEWYJUQFMYFNQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 395.46, ALogP 4.24, HBA 7, HBD 3, PSA 101.31, QED 0.59
Compound (SMILES): Cc1ccccc1Cc1ccc(N2CC[C@H](c3ccccc3)[C@H]2CC(=O)O)cc1
InChIKey: ZUUJKNIZSUGPRC-JWQCQUIFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 385.51, ALogP 5.42, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC1CCCCC1)CN1C(=O)OCC1C2
InChIKey: CVKLMMOHUCAIIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.39, ALogP 3.28, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using RHKK(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1O)c1ccnnc1
InChIKey: WKMSXVYXLRTEGR-LGVFNWMJSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 448.48, ALogP 0.79, HBA 7, HBD 4, PSA 133.67, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1B(O)O)N1CCC(COc2ccc(C(F)(F)F)cn2)CC1
InChIKey: IUWWHRXHZLAQCG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.21
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)cc3)c12
InChIKey: DRWYYBMXZJLBHL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 480.36, ALogP 5.48, HBA 4, HBD 4, PSA 112.9, QED 0.28
Compound (SMILES): Cc1ccc2cccc(S)c2n1
InChIKey: DUIAZPVQMPQZSK-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): N#CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: ZZKIQQDWLFVAHC-RYUDHWBXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.69, ALogP 1.59, HBA 4, HBD 1, PSA 88.12, QED 0.89
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccccc2)C1
InChIKey: ZJYJXUJUQQPMJB-ZIAGYGMSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.84, ALogP 2.33, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): CN1C=CN(C2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: APKHPKVAESWMHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.37, ALogP 2.05, HBA 6, HBD 1, PSA 79.11, QED 0.85
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(-c5cccc(Cl)c5)co4)C[C@@H]3C2)c1
InChIKey: HPAIZJXOBPTMJW-KDURUIRLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.95, ALogP 4.09, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1
InChIKey: FYANNVWKPWFSAU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.51, ALogP 2.56, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: XBOLDYRDLNIPBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 381.47, ALogP 3.85, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H]3C[C@H]2CN3)c2ccc(C#N)cc2)cc1
InChIKey: WWZDXUABJQKCRX-HKUYNNGSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 410.5, ALogP 1.63, HBA 5, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2ccc(O)cc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: ITLBFQWINGQHIF-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 3.86, HBA 5, HBD 3, PSA 102.23, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CCCN2CCCCC2)cc1
InChIKey: PGAUEUYEVZFKMK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]-ditolylguanidine from recombinant rat sigma 2 receptor expressed in rat PC12 cell membranes after 90 mins in presence of sigma 1 receptor blocker (+)-SKF-10047 by scintillation counting method
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 259.44, ALogP 4.4, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cn1c(C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)cc2sccc21
InChIKey: NCKQOQVVTYHFPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA incubated for 15 mins measured after 30 mins by luminescence-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.59, ALogP 5.2, HBA 6, HBD 2, PSA 64.52, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(Br)cc3)cc1)C2.[Br-]
InChIKey: YKYWIQDLNKGGRC-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.34, ALogP 4.62, HBA 3, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: WRRCFYCEXPHDHC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]-NE at human NET expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.49, ALogP 4.7, HBA 5, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SJOQDGYJJVWVGL-MRZDYPPISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1715
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(CO)c34)cc2)c1
InChIKey: PIBOHFLFTZMJME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 373.42, ALogP 4.07, HBA 4, HBD 4, PSA 102.93, QED 0.43
Compound (SMILES): CN(C)CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: YUUOXBXREAOWNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki = 5967 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.49, ALogP 4.33, HBA 5, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccccc1
InChIKey: GUJAHZDXERJZMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 538.96, ALogP 5.92, HBA 6, HBD 1, PSA 73.06, QED 0.29
Compound (SMILES): CCOc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: VGJMDNZGKSVVMK-HHHXNRCGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 479.62, ALogP 6.37, HBA 4, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTEZMAPENBEBQK-WRRBQJLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1447.71
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)c(N)c2c1C
InChIKey: BPAKJFLUBIRQKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.44, ALogP 2.92, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: GIHZBWSNGQZROH-WWCMZVJQSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1443.67
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1F
InChIKey: DPOZIINKXXKYMY-WUXMJOGZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.48, ALogP 5.26, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): OC(COCc1ccccc1)C[Se]CC(O)COCc1ccccc1
InChIKey: KJPDJIMZBYZNSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 409.38
Compound (SMILES): C=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: FNXSSGUJRSBRDD-YPMHNXCESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 4 uM ATP by microfluidic assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.38, ALogP 1.82, HBA 4, HBD 1, PSA 65.12, QED 0.88
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: WSXJZZRZKYHADL-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 500.61, ALogP 3.25, HBA 9, HBD 1, PSA 106.81, QED 0.46
Compound (SMILES): Cc1cc(Nc2cccc(C#N)c2)nc(-c2ccncc2)n1
InChIKey: UMXWNGLRHRYITD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 287.33, ALogP 3.46, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: BWEHQKRAMXIKHM-YDALLXLXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 383.38, ALogP 0.82, HBA 6, HBD 3, PSA 108.88, QED 0.58
Compound (SMILES): O=C(CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: XEXPNZOCQBFKMM-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 16920 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.35, ALogP 2.13, HBA 4, HBD 3, PSA 90.79, QED 0.59
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: LDHDUTWOTJSOQM-VLGXOXMCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 800.96, ALogP 0.82, HBA 8, HBD 9, PSA 265.17, QED 0.07
Compound (SMILES): N#CCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: DLCHVBWCGPOWMH-OSUNSFLBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 258.32, ALogP -1.27, HBA 6, HBD 5, PSA 116.74, QED 0.36
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCc3ccncc3)cc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZVAPDTKXMZXVSP-ZWXJPIIXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.69, ALogP 5.36, HBA 5, HBD 2, PSA 53.08, QED 0.32
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCNC(=O)c2ccccc2)cc1)NO
InChIKey: WAKQKBDEHMPHCU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 18:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.42, ALogP 2.27, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CC(=O)NC(C)c1ccc2sc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)cc2c1
InChIKey: PMURXZSLUMPTOY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.6, ALogP 7.35, HBA 4, HBD 1, PSA 47.56, QED 0.3
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: YYFWQUJHYRDEFR-GTCRZPLGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 948.14, ALogP 0.31, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): COc1ccccc1CNC(=O)Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: MAKJMZDXFNXLDI-UPVQGACJSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.57, ALogP 4.19, HBA 6, HBD 2, PSA 78.05, QED 0.45
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21
InChIKey: RFKIMRWCLPYQNL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 538.74, ALogP 5.65, HBA 6, HBD 1, PSA 64.6, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)nc1
InChIKey: DQZCXKYCJVVDNA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 520.98, ALogP 3.93, HBA 9, HBD 2, PSA 120.26, QED 0.32
Compound (SMILES): COc1cc(CC(C(C)=O)C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: RJEKIVOEJUTKQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 489.62, ALogP 4.58, HBA 6, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): C=CC(=O)N1CC[C@@H](C)[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: GLEIEKFWPCPLKE-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO with a top concentration of 600 μM. The test compound plate also contained positive control wells containing a known inhibitor to define 100% inhibition and negative control wells containing DMSO to define no inhibition. The compound plates were diluted 1 to 60 resulting in a top final assay compound concentration of 10 μM and a 2% DMSO concentration.Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 4 μM ATP and 1 μM peptide substrate. The JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition 1 nM JAK3 enzyme and were incubated at room temperature 75 minutes for JAK3. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCCCCOc1ccccc1)C(=O)O
InChIKey: JLLVHNKCECBDJC-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 539.52, ALogP 3.34, HBA 9, HBD 3, PSA 163.84, QED 0.14
Compound (SMILES): O=C1CCc2cc3cc(c2N1)OCCCCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2nccc2n1)N3
InChIKey: NPJLBTOWTCQVCX-ROUUACIJSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.53, ALogP 2.49, HBA 9, HBD 3, PSA 113.25, QED 0.5
Compound (SMILES): COc1cc(CCc2ccc(Nc3c4c(nc5cc(Cl)ccc35)CCCC4)cc2)cc(OC)c1
InChIKey: CIHBFWGGJXFNKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from human red blood cells using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.02, ALogP 7.31, HBA 4, HBD 1, PSA 43.38, QED 0.31
Compound (SMILES): Cn1cc(C2=C(c3cccc4ccc(CN)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: IYPFXBNRYNDIDC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC2COC2)c1
InChIKey: HBECBPPEGSCURU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 492.5, ALogP 3.66, HBA 7, HBD 1, PSA 95.86, QED 0.52
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: YUZAWGBXQLWBLE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.48, ALogP 8.4, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCC1CCCCC1.Cl
InChIKey: YDEFDODDSCADKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 291.41, ALogP 4.11, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ccc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: NPOYMSKMUASBAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of hypotonicity-induced activation pretreated for 5 mins followed by hypotonic solution addition measured for 5 mins by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 571.65, ALogP 5.93, HBA 9, HBD 1, PSA 87.14, QED 0.32
Compound (SMILES): CC(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: DYUKRNJQLXLVPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.2, ALogP 1.77, HBA 7, HBD 4, PSA 124.67, QED 0.19
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: GGJKVPANSNDYOE-WUXKFAKNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 786.91, ALogP 0.76, HBA 7, HBD 8, PSA 244.94, QED 0.07
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIKey: VCQXIVCNYJAFEO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 603.1, ALogP 5.16, HBA 7, HBD 3, PSA 122.99, QED 0.25
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1
InChIKey: YBKVGOBLICBMNQ-YUDMECHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counter analysis
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 649.75, ALogP -0.87, HBA 8, HBD 7, PSA 226.05, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MTOJALFZALZYIF-CYBMUJFWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.37, ALogP 4.99, HBA 6, HBD 3, PSA 105.24, QED 0.47
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)c(C)c4)nc32)C1
InChIKey: FVIPOAKQXPTAPE-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 616.74, ALogP 4.78, HBA 8, HBD 1, PSA 97.38, QED 0.41
Compound (SMILES): COc1ccc(-c2ccccc2NCCCn2ccnc2)cc1OC
InChIKey: RFOQUGFDHQVOGR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.42, ALogP 4.07, HBA 5, HBD 1, PSA 48.31, QED 0.63
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: VJUQIMXHRMEYAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.55, ALogP 3.1, HBA 6, HBD 3, PSA 97.9, QED 0.47
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QANOEHVMUYBMFS-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.67, ALogP 1.31, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): c1cncc(COC2CCCNC2)c1
InChIKey: NGYNSMZIHJNHSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.26, ALogP 1.35, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): Cc1cncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WOFBWIHYCXPNDB-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)ccc1OS(N)(=O)=O
InChIKey: HIRXKPDLVDIEOR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 425.43, ALogP 3.52, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21
InChIKey: BHKVSOQUPYXVRZ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 expressed in insect cells using Poly(Glu:Tyr) as substrate in presence of [gamma-32]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.42, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
InChIKey: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.59, ALogP 3.8, HBA 7, HBD 0, PSA 46.42, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3nccnc3C2=O)cc1
InChIKey: ZLLASSKSYROVGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.34, ALogP -0.04, HBA 6, HBD 1, PSA 123.32, QED 0.78
Compound (SMILES): CCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CS(=O)(=O)C1
InChIKey: KDRZEWARDHGSRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 513.44, ALogP 3.62, HBA 5, HBD 1, PSA 96.54, QED 0.64
Compound (SMILES): CCCCCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: IPQZXYHKQZYQBM-DEOSSOPVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes after 80 mins by microbeta scintillation counting method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.51, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1
InChIKey: WPROZZVNORBNEY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.24, ALogP 5.36, HBA 4, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc(F)nc2)cc1
InChIKey: FCZBRVUMWYMVSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.46, ALogP 3.54, HBA 4, HBD 4, PSA 92.07, QED 0.3
Compound (SMILES): CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: ARSZMAAOVNYKQN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 412.5, ALogP 3.9, HBA 6, HBD 2, PSA 84.73, QED 0.46