lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PCOMQZCYLOTKTN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 546.52, ALogP 3.21, HBA 8, HBD 3, PSA 140.26, QED 0.23
Compound (SMILES): O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)N1CCCCC1
InChIKey: DZVDZJSJBKHJOK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.55, ALogP 1.69, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WNBNYVCTXXPOJB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 519.62, ALogP 2.77, HBA 8, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): COc1ccc(OCCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: DLMROZSTEBHAOO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.55, ALogP 2.76, HBA 8, HBD 2, PSA 120.39, QED 0.29
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: DJPVYVKVYULAAE-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 551.6, ALogP 4.01, HBA 7, HBD 2, PSA 110.07, QED 0.39
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: JCGMRLVNSPQGSJ-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 579.65, ALogP 4.75, HBA 7, HBD 2, PSA 110.07, QED 0.35
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: ULCGVMPPRBYWMX-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 574.55, ALogP 4.98, HBA 5, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3(C(F)(F)F)CC3)cnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: HIOOJZMLSORUQH-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 600.59, ALogP 5.46, HBA 5, HBD 2, PSA 92.15, QED 0.39
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: KOWBQWYMVQYTPO-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 536.58, ALogP 4.02, HBA 6, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: ZRQQTMZQOCPQHF-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 564.64, ALogP 4.75, HBA 6, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)O1
InChIKey: FTBFNPPRRNOXIX-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 590.55, ALogP 5.54, HBA 6, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: HGNWKQPVAXPRJA-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 575.54, ALogP 4.37, HBA 6, HBD 2, PSA 105.04, QED 0.45
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)O1
InChIKey: NFYFJJYDJMNIRR-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 591.54, ALogP 4.94, HBA 7, HBD 2, PSA 114.27, QED 0.42
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: BONUNHZCNMSCGH-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 552.58, ALogP 4.58, HBA 7, HBD 2, PSA 110.61, QED 0.49
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: FAEQDNJQJXKVTM-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 580.64, ALogP 5.32, HBA 7, HBD 2, PSA 110.61, QED 0.43
Compound (SMILES): CC(C)(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: CGDYLVJZINGUBY-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 566.61, ALogP 4.67, HBA 7, HBD 3, PSA 121.61, QED 0.42
Compound (SMILES): CCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: OSEQHUYSRMIQBM-AUSIDOKSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 594.66, ALogP 5.71, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): CC(C)(OCC(F)(F)F)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: ULZAYOJPAFGWFB-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 648.63, ALogP 6.25, HBA 7, HBD 2, PSA 110.61, QED 0.32
Compound (SMILES): CCC(CC)(OC)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: JWXFYEPANAYTFG-HYBUGGRVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 608.69, ALogP 6.1, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): CC1(c2cnc3n2C[C@H](c2cccc(F)c2F)CC[C@H]3NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)CCCO1
InChIKey: CAMDENMMQUEDNW-OORMIDIWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 592.65, ALogP 5.46, HBA 7, HBD 2, PSA 110.61, QED 0.42
Compound (SMILES): COc1ccc(CNCc2cccc3ccccc23)cc1
InChIKey: GIFYKGIODMXYNT-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35561
Assay: Inhibition of mouse Kir2.1 expressed in HEK293 cells by patch clamp technique
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 277.37, ALogP 4.14, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1
InChIKey: RLONBLFZKXQFFX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.48, ALogP 1.47, HBA 5, HBD 2, PSA 56.17, QED 0.75
Compound (SMILES): c1ccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)cc1
InChIKey: IMYNUXAXHXLXJE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 260.34, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCCCCCCOC(=O)c1c(CSC(=N)N)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIKey: VZWKDYHNAFXALD-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.47, ALogP 5.51, HBA 7, HBD 2, PSA 107.4, QED 0.14
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: JBKHBQLYWOUEDY-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.39, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCN(CC)CCN1c2ccccc2Sc2ccccc21
InChIKey: LURMIKVZJSMXQE-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.45, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(CN1CCOCC1)C(=O)O
InChIKey: OGBNXJIZUXXODH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.21, ALogP 0.04, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): OC(COCc1ccccc1)CN1CCc2ccccc2C1
InChIKey: WPJZTIVXTMTTDV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.62, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCOc1ccc(Cl)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: OYPLZABZFCCSOS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.82, ALogP 3.39, HBA 5, HBD 4, PSA 107.05, QED 0.56
Compound (SMILES): CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
InChIKey: KBAFPSLPKGSANY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 23515.3 nM (pChEMBL 4.630000114440918)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1c2cccc[n+]2CC(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: JAMDQDFKKBOIRB-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.88, ALogP 3.08, HBA 4, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): CN1C(=O)CC(c2ccccc2)Nc2ccccc21
InChIKey: FHOSJKIPIAZPJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of histone peptide from His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) by alpha-screen assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 252.32, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1)C(C)C
InChIKey: UMKKZVBSRXLEFJ-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: SNCOENIEQCFFEY-OYDLWJJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 478.64, ALogP 3.02, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CCN(CC)CCc1nc(-c2ccccc2)no1
InChIKey: IDCHQQSVJAAUQQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.62, HBA 4, HBD 0, PSA 42.16, QED 0.78
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: QJFREKIHMCIWKO-NYVOZVTQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.58, ALogP 2.39, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): O=C1C2CCN(CC2)C1Cc1ccc(OCCOc2ccccc2)cc1
InChIKey: XBUNINLCYYMMCX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.45, ALogP 3.35, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12
InChIKey: ZIEAAKFMVJDXHQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 295.34, ALogP 3.41, HBA 3, HBD 2, PSA 70.96, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(C)ccc2c1)C(C)C
InChIKey: DWYDATMBCCTPOC-NDXORKPFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 439.56, ALogP 2.22, HBA 5, HBD 3, PSA 103.43, QED 0.61
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1
InChIKey: ZROSUBKIGBSZCG-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells co-transfected with pSRE-Luc plasmid assessed as inhibition of luciferase expression after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 294.42, ALogP 5.13, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1
InChIKey: UPJBGXIOQMQQJO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 394.38, ALogP 3.64, HBA 7, HBD 2, PSA 114.82, QED 0.61
Compound (SMILES): CCOc1cc(CNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIKey: LSEBIOJOUZJDNG-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotinylated VEGF-A165 from rat recombinant NRP-1 Fc domain
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.17, ALogP 4.82, HBA 4, HBD 2, PSA 50.72, QED 0.54
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1
InChIKey: LVRAAIKDYFGGMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.44, ALogP 3.98, HBA 7, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2ccccc12)C(C)C
InChIKey: ZQEXIHCBAFWXJN-FTRWYGJKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 34180 nM (pChEMBL 4.46999979019165)
Descriptors: MW 412.53, ALogP 1.71, HBA 4, HBD 4, PSA 99.33, QED 0.5
Compound (SMILES): C=CCNCCOc1ccccc1-c1ccccc1
InChIKey: SRTGERSEXJGDMR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 253.34, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIKey: DOTLBHVBCHNOAA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: UJCACMLMPLLRGW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 374.41, ALogP 3.49, HBA 5, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN(C)C)cc1
InChIKey: MFLRGXNDNKRSKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 3302 nM (pChEMBL 5.480000019073486)
Descriptors: MW 256.37, ALogP 1.23, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Fc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1
InChIKey: PDMZJRHSPLGFQQ-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): Oc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: XTZDIUGVJZDRGY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.71, HBA 3, HBD 1, PSA 37.53, QED 0.67
Compound (SMILES): CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: OEXHQOGQTVQTAT-BHIXFJMTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIKey: MYDWYIXNAVEODC-SZMVWBNQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.51, ALogP 1.04, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C
InChIKey: NKUCFAOLRPHEKK-YSSFQJQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: POKZVJVCUGVHME-CZGNIMDHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cnccc12)C(C)C
InChIKey: AHJPZEIOFFEPPD-YSSFQJQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCCC2)C1
InChIKey: POCCWDXEMQOTQF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.34, ALogP 3.68, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
InChIKey: CLQMBPJKHLGMQK-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish) 
Measurement: IC50 = 6838 nM (pChEMBL 5.170000076293945)
Descriptors: MW 261.28, ALogP 1.07, HBA 4, HBD 2, PSA 91.65, QED 0.85
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: UGLHSEDBIJMFOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.35, ALogP 4.25, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C
InChIKey: POKZVJVCUGVHME-WXYFQQAYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR2 domain by fluorescent polarization assay
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCN(C)CC1)c1ccccc1CC2
InChIKey: DIZVYONZLVBESK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 38755 nM (pChEMBL 4.409999847412109)
Descriptors: MW 422.53, ALogP 3.27, HBA 5, HBD 1, PSA 65.12, QED 0.82
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NNc1ccccc1)C(C)C
InChIKey: TWGBNWCYWVHHSH-SZMVWBNQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 21480 nM (pChEMBL 4.670000076293945)
Descriptors: MW 420.56, ALogP 0.49, HBA 6, HBD 6, PSA 137.38, QED 0.2
Compound (SMILES): CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2ccc(F)cc2s1
InChIKey: UJRUBNLOVCQMRB-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 33640 nM (pChEMBL 4.46999979019165)
Descriptors: MW 490.63, ALogP 6.31, HBA 6, HBD 0, PSA 49.33, QED 0.27
Compound (SMILES): C[n+]1c2ccccc2nc2ccc(NCCO)cc21
InChIKey: UFFSSWFJZSCGMP-UHFFFAOYSA-O
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 254.31, ALogP 1.62, HBA 3, HBD 2, PSA 49.03, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIKey: PTHCHNRYBATMST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 312.39, ALogP 4.57, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccc(C=NO)cc1
InChIKey: AUFXLGAHNYXCPW-UHFFFAOYSA-O
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: Luminescent Cell-Based Counter Screen to Identify Non-Cytotoxic Compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2629, AID2659]
Measurement: AC50 = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 347.57, ALogP 6.26, HBA 2, HBD 1, PSA 36.47, QED 0.12
Compound (SMILES): CC(=O)c1c(CSc2ccccc2)oc2ccc(O)c(CN(C)C)c12
InChIKey: WWJHAODAHXBVMC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.46, ALogP 4.69, HBA 5, HBD 1, PSA 53.68, QED 0.51
Compound (SMILES): OCCNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12
InChIKey: WHNXQKIPNNLBQD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human N-terminal FLAG-tagged PRMT5 (2 to end)/human N-terminal His-tagged MEP50 (2 to end) expressed in HEK293 cells using biotinylated H4 derived peptide as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.84, ALogP 4.15, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: UVPORWBRSBFWIW-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: FCHFYDCSAICDEA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 465.39, ALogP 3.04, HBA 6, HBD 1, PSA 54.4, QED 0.54
Compound (SMILES): CCOc1ccc(Cl)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: OYPLZABZFCCSOS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.82, ALogP 3.39, HBA 5, HBD 4, PSA 107.05, QED 0.56
Compound (SMILES): CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
InChIKey: KBAFPSLPKGSANY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1)C(C)C
InChIKey: UMKKZVBSRXLEFJ-XIRDDKMYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: SNCOENIEQCFFEY-OYDLWJJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 478.64, ALogP 3.02, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): CCN(CC)CCc1nc(-c2ccccc2)no1
InChIKey: IDCHQQSVJAAUQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.62, HBA 4, HBD 0, PSA 42.16, QED 0.78
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: QJFREKIHMCIWKO-NYVOZVTQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.58, ALogP 2.39, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12
InChIKey: ZIEAAKFMVJDXHQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 295.34, ALogP 3.41, HBA 3, HBD 2, PSA 70.96, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(C)ccc2c1)C(C)C
InChIKey: DWYDATMBCCTPOC-NDXORKPFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 439.56, ALogP 2.22, HBA 5, HBD 3, PSA 103.43, QED 0.61
Compound (SMILES): CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1
InChIKey: ZROSUBKIGBSZCG-UHFFFAOYSA-N
Target: Sterol regulatory element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12772
Assay: Inhibition of SREBP2 activation expressed in CHO-K1 cells by densitometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.42, ALogP 5.13, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(=O)O)c1
InChIKey: UPJBGXIOQMQQJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.38, ALogP 3.64, HBA 7, HBD 2, PSA 114.82, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2ccccc12)C(C)C
InChIKey: ZQEXIHCBAFWXJN-FTRWYGJKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.53, ALogP 1.71, HBA 4, HBD 4, PSA 99.33, QED 0.5
Compound (SMILES): C=CCNCCOc1ccccc1-c1ccccc1
InChIKey: SRTGERSEXJGDMR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 253.34, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChIKey: DOTLBHVBCHNOAA-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN(C)C)cc1
InChIKey: MFLRGXNDNKRSKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 256.37, ALogP 1.23, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Oc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: XTZDIUGVJZDRGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.71, HBA 3, HBD 1, PSA 37.53, QED 0.67
Compound (SMILES): CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: OEXHQOGQTVQTAT-BHIXFJMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C
InChIKey: MYDWYIXNAVEODC-SZMVWBNQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 388.51, ALogP 1.04, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncccc2c1)C(C)C
InChIKey: NKUCFAOLRPHEKK-YSSFQJQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 37060 nM (pChEMBL 4.429999828338623)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: POKZVJVCUGVHME-CZGNIMDHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2cnccc12)C(C)C
InChIKey: AHJPZEIOFFEPPD-YSSFQJQWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 425.53, ALogP 1.91, HBA 5, HBD 3, PSA 103.43, QED 0.63
Compound (SMILES): CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
InChIKey: CLQMBPJKHLGMQK-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) 
Measurement: IC50 = 6838 nM (pChEMBL 5.170000076293945)
Descriptors: MW 261.28, ALogP 1.07, HBA 4, HBD 2, PSA 91.65, QED 0.85
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: UGLHSEDBIJMFOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Mixed-type inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.35, ALogP 4.25, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C
InChIKey: POKZVJVCUGVHME-WXYFQQAYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP BIR3 domain by fluorescent polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NNc1ccccc1)C(C)C
InChIKey: TWGBNWCYWVHHSH-SZMVWBNQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR2 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 420.56, ALogP 0.49, HBA 6, HBD 6, PSA 137.38, QED 0.2
Compound (SMILES): CN(C)CCCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)c1nc2ccc(F)cc2s1
InChIKey: UJRUBNLOVCQMRB-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 49490 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.63, ALogP 6.31, HBA 6, HBD 0, PSA 49.33, QED 0.27
Compound (SMILES): C[n+]1c2ccccc2nc2ccc(NCCO)cc21
InChIKey: UFFSSWFJZSCGMP-UHFFFAOYSA-O
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 254.31, ALogP 1.62, HBA 3, HBD 2, PSA 49.03, QED 0.55
Compound (SMILES): CCOc1ccc(Cl)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: OYPLZABZFCCSOS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 551.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.82, ALogP 3.39, HBA 5, HBD 4, PSA 107.05, QED 0.56
Compound (SMILES): CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
InChIKey: KBAFPSLPKGSANY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCN(CC)CCc1nc(-c2ccccc2)no1
InChIKey: IDCHQQSVJAAUQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.62, HBA 4, HBD 0, PSA 42.16, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1CNCCc1c[nH]c2ccccc12
InChIKey: ZIEAAKFMVJDXHQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 295.34, ALogP 3.41, HBA 3, HBD 2, PSA 70.96, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN(C)C)cc1
InChIKey: MFLRGXNDNKRSKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 6672 nM (pChEMBL 5.179999828338623)
Descriptors: MW 256.37, ALogP 1.23, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: OEXHQOGQTVQTAT-BHIXFJMTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
InChIKey: POKZVJVCUGVHME-CZGNIMDHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of XIAP-BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
InChIKey: CLQMBPJKHLGMQK-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS Ala122Tyr mutant in ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 1.07, HBA 4, HBD 2, PSA 91.65, QED 0.85
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: UGLHSEDBIJMFOC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 296.35, ALogP 4.25, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): C[n+]1c2ccccc2nc2ccc(NCCO)cc21
InChIKey: UFFSSWFJZSCGMP-UHFFFAOYSA-O
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 254.31, ALogP 1.62, HBA 3, HBD 2, PSA 49.03, QED 0.55
Compound (SMILES): CCOc1ccc(Cl)cc1C(c1c(C)n[nH]c1O)c1c(C)n[nH]c1O
InChIKey: OYPLZABZFCCSOS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.82, ALogP 3.39, HBA 5, HBD 4, PSA 107.05, QED 0.56
Compound (SMILES): CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
InChIKey: KBAFPSLPKGSANY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.53, ALogP 4.45, HBA 4, HBD 0, PSA 38.77, QED 0.57