lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CC[C@@H](F)[C@@H](N)C4)c23)c1
InChIKey: APBUGPNRZOCDES-CABCVRRESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 336.37, ALogP 2.37, HBA 5, HBD 2, PSA 94.62, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]4NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]2O)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IJQMKGJJXWLCEN-DEAZDMJZSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 23680 nM (pChEMBL 4.630000114440918)
Descriptors: MW 1050.06
Compound (SMILES): CCC[C@H]1CN(C(=O)c2cc(Cl)cn2C)C[C@@H]1N
InChIKey: PUQOBWKZQOZTQN-ONGXEEELSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 275.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 269.78, ALogP 1.88, HBA 3, HBD 1, PSA 51.26, QED 0.91
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(=O)O
InChIKey: HFWBWYBUJIGCHA-PUECVXPYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.4, ALogP 2.78, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: CIRXPHDYHCGOHR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 388.35, ALogP 3.78, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): O=C(CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1)NCc1ccccc1Cl
InChIKey: XKDITRGXMIXLCK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 564.95, ALogP 7.27, HBA 4, HBD 3, PSA 73.99, QED 0.19
Compound (SMILES): COc1ccc(OCCCC(C)C)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: BOLVHOAQEALGFM-LFDARIDASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 = 6873 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.66, ALogP 7.52, HBA 4, HBD 1, PSA 64.99, QED 0.21
Compound (SMILES): Cl.c1ccc(CCN2CC[Si]3(CCCc4ccccc43)CC2)cc1
InChIKey: TXKOYRQTGKHOQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to guinea pig sigma 1 receptor assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.54
Compound (SMILES): Cc1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: CVESGJWLWOGQCM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.49, ALogP 4.64, HBA 3, HBD 2, PSA 60.6, QED 0.55
Compound (SMILES): CC#CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: QXCCKNDNBRRAAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 685.89, ALogP 5.11, HBA 8, HBD 3, PSA 116, QED 0.19
Compound (SMILES): O=C(NCC1CCOC2(CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)C1)c1ccccn1
InChIKey: XBQXZZPBVGPZAM-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.61, ALogP 4.11, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cc4ncncc4[nH]3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: WHPAIHMMJXYQFA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal FLAG-tagged human full length WRN expressed in baculovirus-infected Sf9 cells assessed as inhibition of ATPase activity using M13ssDNA and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by ADP-Glo kinase assay based luminescence analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 711.11, ALogP 3.8, HBA 11, HBD 2, PSA 155.64, QED 0.26
Compound (SMILES): CO[C@H]1C[C@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC6CC6C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: FZPMJVISUGGOLC-FCTIQKGHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 538.57, ALogP 4.01, HBA 7, HBD 1, PSA 80.97, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cn(C)cn3)c2C2CC2)n[nH]1
InChIKey: POKVQQVLRJLUAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.56, ALogP 3.98, HBA 9, HBD 2, PSA 121.69, QED 0.38
Compound (SMILES): CCOC(=O)C(CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: OGDWXWBIBPAPBH-RMIAVFTNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.53, ALogP 4.26, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cc1cccc(-c2cc(C(=O)Nc3ccccc3C(=O)O)nn2Cc2ccccn2)c1
InChIKey: RKLDAIUJMJUTBS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 412.45, ALogP 4.25, HBA 5, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1
InChIKey: BFLRIEBHZXCJAF-STVUSZNJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 125I-CXCL12 from CXCR4 in human CCRF-CEM cells by competitive binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1013.13
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)NCc2ccccc2C(F)(F)F)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIKey: SFZBAJRSBHCESG-SYXXROPGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 636.64, ALogP 6.63, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccccc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SLVCPJOCCPPIAK-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.47, ALogP 3.35, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccc(-c4ccccc4)cc23)cc1)N1CCNCC1
InChIKey: CXLRGMZPGXIYDV-XYOKQWHBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 408.51, ALogP 4.45, HBA 3, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(/C=N/CCNc2c3c(nc4ccccc24)CCCCC3)c(C(C)(C)C)c1O
InChIKey: LTPNLKINDFQXEG-UZWMFBFFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.69, ALogP 7.34, HBA 4, HBD 2, PSA 57.51, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=N\c2nc(C)nc3cc(OC)c(OC)cc23)NC1c1ccc(Cl)cc1
InChIKey: SQYCMDOLPUDXDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.313 nM (pChEMBL 9.5)
Descriptors: MW 495.97, ALogP 4.37, HBA 7, HBD 2, PSA 106.96, QED 0.49
Compound (SMILES): CN1CC2(CCN(c3nc(Nc4cn(-c5ccccn5)cn4)cnc3C#N)C2)C1
InChIKey: AOGMZJWENRHNPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.45, ALogP 1.81, HBA 9, HBD 1, PSA 98.79, QED 0.72
Compound (SMILES): O=C(Nc1cccc2ccccc12)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IZHYACXLKYGVPK-ZRNAXVEFSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1007
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(CCCO)nn2)nc2[nH]ccc12)C1CC1
InChIKey: WQAQKTBBMYCLSA-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.41, ALogP 1.89, HBA 8, HBD 4, PSA 116.57, QED 0.49
Compound (SMILES): COCC(C)(NC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C1CC1
InChIKey: FLCCURLXQGFBQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor assessed as inhibition constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.64, ALogP 3.4, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1cc2sc(C(=O)NCC3(C(=O)O)CCC3)c(F)c2cc1OC
InChIKey: DSAJPUPLBNWVQW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 367.4, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): Oc1ccccc1CNCCNc1ccnc2cc(Cl)ccc12
InChIKey: NKBWPTYJZJIOHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 327.81, ALogP 3.8, HBA 4, HBD 3, PSA 57.18, QED 0.6
Compound (SMILES): COc1ccc(OCc2ccccc2)c(/C=C(C)/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: BNRZXWZXFRWBEH-GZEQZIJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.62, ALogP 7.28, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CN1CC2(CCN(c3ccc(-n4cnc(Nc5cnc(C#N)cn5)c4)cc3)C2)C1
InChIKey: JEIFXWNLGXPTRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.46, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CC[C@H](F)C5)[nH]c4c3=O)c2)CCC1
InChIKey: OCDDKWMFNOYZFX-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 514.53, ALogP 4.48, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: FZIWODYWBKHYLW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.52, ALogP 4.46, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1ccc(Br)cc1-2
InChIKey: PHEYYQSBUVZSOJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity to rat GABRA5,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA5) old assay type
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)cc1
InChIKey: DQRZNYPHOWVXPQ-ZNBPUKJSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS in GP5d cells using Cellular proliferation (GP5d cells) ( CellTiterGlo assay, 5 days)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1019.27
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCN(C#N)C2)CC1
InChIKey: GAXWGHHQPWGBKQ-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 32 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFA0
Assay: Binding affinity to human USP32 in recombinant human protein using Activity assay using Ub-RhoMP (USP32) ( Substrate: fluorogenic ubiquitin-rhodamine-morpholine (UbRhoMP))
Measurement: IC50 = 6027 nM (pChEMBL 5.21999979019165)
Descriptors: MW 381.46, ALogP 0.36, HBA 7, HBD 1, PSA 119.54, QED 0.75
Compound (SMILES): CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CNc1ncc(C(F)(F)F)cn1
InChIKey: MMHYOHYLSFWJJB-ZDUSSCGKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human HCRTR1 using Eurofins radio-displacement assay (HCRTR1)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 448.42, ALogP 4.05, HBA 6, HBD 1, PSA 83.9, QED 0.55
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human PLA2G5 in recombinant human protein using Biochemical human PLA2G5 assay ( Substrate: Red/Green BODIPY® PC-A2; PLA2-G5-dependent increase in BODIPY® FL fluorescence emission was measured in a Pherastar plate reader (BMG) at excitation and dual emission\nwavelengths of 485 nm and 530/590 nm, respectively.)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): CN(CC(C)(C)Nc1ncc(C(F)(F)F)cn1)C(=O)c1cccc(F)c1-n1nccn1
InChIKey: ODQDVAHMMNFXKP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human HCRTR1 using Eurofins radio-displacement assay (HCRTR1)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.4, ALogP 3.18, HBA 7, HBD 1, PSA 88.83, QED 0.6
Compound (SMILES): Cc1c(C#Cc2nc(C(N)=O)n(-c3cccnc3)c2C)ccnc1Cl
InChIKey: STQKUEFQEVDNLU-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 in HCN1 overexpressing HEK293 cells (tetracycline inducible) using Automated patch clamp after a single hyperpolarizing pulse -80 mV (HCN1)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.8, ALogP 2.43, HBA 5, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(C(F)F)cc2-c2cnc(N(C)C(=O)C(C)C)s2)cc1
InChIKey: KMKGSCXRFNDZLB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to human LIMK1 in HEK293 cells using NanoBRET Target Engagement (LIMK1)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.5, ALogP 4.68, HBA 6, HBD 1, PSA 80.12, QED 0.54
Compound (SMILES): Cc1c(OCc2cn(CCCCC(=O)Nc3ncc(-c4cc(C(F)F)nn4-c4c(Cl)cccc4Cl)s3)nn2)cccc1N1CCC(=O)NC1=O
InChIKey: UJDFQDPAVQIQLB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to human LIMK2 in HEK293 cells using NanoBRET (LIMK2)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 744.61, ALogP 6.97, HBA 11, HBD 2, PSA 149.16, QED 0.12
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(C(F)F)cc2-c2cnc(NC(=O)C(C)C)s2)cc1
InChIKey: YOOKRVNCYQFKCT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to human LIMK1 in HEK293 cells using NanoBRET Target Engagement (LIMK1)
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 431.47, ALogP 4.65, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): COc1cc(C(=O)NC[C@@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-HHHXNRCGSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in Recombinant RSV L+P complex using Biotinylated primer extension Flashplate enzymatic assay ( Inhibition of RNA synthesis activity  )
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)cc1
InChIKey: DQRZNYPHOWVXPQ-YDUPODKQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human KRAS (G12D) in human recombinant N-terminally His 6 -tagged KRAS G12D using SPR (KRAS G12D) ( GDP was added.)
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1019.27
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of Adrenergic alpha2C at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_203810)
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): O=C(Cn1nc(N2CC(F)(F)C2)c2cc(C(F)(F)F)ccc2c1=O)Nc1ccc2nncn2c1
InChIKey: QYHROBCDRVECQE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of human NRLP3 in PBMC cells using NLRP-3 cell assay (IL1-beta inhibition) ( The inhibition of IL-1beta on 100 ng/ml LPS-treated human PBMCs (6 h) was determined using Mesoscale discovery (MSD).)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.37, ALogP 2.55, HBA 8, HBD 1, PSA 97.42, QED 0.45
Compound (SMILES): N#CN1CCC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4ccnn4)ccc2F)CC3)C1
InChIKey: ZWLZOQJKXRNBFL-CQSZACIVSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Binding affinity to human PARK7 in GST recombinant human protein using DiFMUAc assay (PARK7) ( Activity assay that relies on the deacetylation of the fluorogenic substrate 6,8-difluoro-4-methylumbelliferyl (DiFMUAc).  Irreversible covalent binding to Cys106.)
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 480.53, ALogP 2.19, HBA 9, HBD 1, PSA 120.04, QED 0.57
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCN(C#N)C2)CC1
InChIKey: GAXWGHHQPWGBKQ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 32 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFA0
Assay: Binding affinity to human USP32 in recombinant human protein using Activity assay using Ub-RhoMP (USP32) ( Substrate: fluorogenic ubiquitin-rhodamine-morpholine (UbRhoMP))
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 381.46, ALogP 0.36, HBA 7, HBD 1, PSA 119.54, QED 0.75
Compound (SMILES): CN(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIKey: DYDFSGCLYIZSAQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of human NRLP3 in PBMC cells using NLRP-3 cell assay (IL1-beta inhibition) ( The inhibition of IL-1beta on 100 ng/ml LPS-treated human PBMCs (6 h) was determined using Mesoscale discovery (MSD).)
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 432.37, ALogP 1.56, HBA 9, HBD 1, PSA 110.31, QED 0.52
Compound (SMILES): Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.Cl
InChIKey: MXVGNGDIRWMADZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.2, ALogP 4.62, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): COc1cc2c(OC)c3ccoc3nc2cc1O
InChIKey: UEDHWVHQNDCRFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.23, ALogP 2.7, HBA 5, HBD 1, PSA 64.72, QED 0.75
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21
InChIKey: AWQSKLYWVWEYKB-KNTRCKAVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): C[C@H](C1CC1)N1CC[C@@]23CCCC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: KYRHLDAJPOFMJK-AVQSHMDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 327.47, ALogP 3.36, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(=O)CC[C@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: YCVWSXMAEATMKR-MFGPLNSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 445.56, ALogP 3.96, HBA 5, HBD 1, PSA 59, QED 0.52
Compound (SMILES): O=C1CC[C@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIKey: KOXWKZKLXNZQAO-RRLAUUEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid.
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1ccccc1)c1ccccc1
InChIKey: LEZAADQEXXUNDF-QZLZOZNSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.61, ALogP 5.44, HBA 3, HBD 0, PSA 35.53, QED 0.24
Compound (SMILES): O=C(O[C@H]1C[N+]2(/C=C/Cc3ccccc3)CCC1CC2)C1(O)C2C=CC=CC2C2C=CC=CC21
InChIKey: QGXYLUQXTDDJFU-KNJJZEKCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.61, ALogP 4.36, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)C2C=CC=CC2C2C=CC=CC21
InChIKey: YJIYSWCAGCKJLM-HNUSPVSGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.62, ALogP 4.07, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)C2C=CC=CC2C2C=CC=CC21
InChIKey: KCTQYROKBUGSDT-VTQNUDRWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.6, ALogP 3.84, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(/C=C/Cc4ccccc4)CCC2CC3)C2C=CC=CC2C2C=CC=CC21
InChIKey: DJGBLCNZSNDCSV-FIVZMSDZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.63, ALogP 5.63, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)C2C=CC=CC2C2C=CC=CC21
InChIKey: HOWANNFROFPUQJ-XBUMOMFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.65, ALogP 5.34, HBA 3, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC21
InChIKey: YQIMGKCKWQXJNR-DXONSLCCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.65, ALogP 5.03, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC21
InChIKey: WYNRMPCKSSSEFD-PKMLTQLOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.59, ALogP 4.09, HBA 4, HBD 0, PSA 44.76, QED 0.47
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC21
InChIKey: BOMKMUVUJHRKIO-HXLSERTPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 474.62, ALogP 4.48, HBA 4, HBD 0, PSA 44.76, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1C2C=CC=CC2OC2C=CC=CC21
InChIKey: CDAZPWRTKVFFDU-RESFONDDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 444.6, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)C2C=CC=CC2OC2C=CC=CC21
InChIKey: FXLKUFYOCCVPEZ-HNUSPVSGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.62, ALogP 3.59, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)C2C=CC=CC2OC2C=CC=CC21
InChIKey: DMWRKPYLOLTAHF-VTQNUDRWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 460.59, ALogP 3.36, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)C1(O)C2C=CC=CC2OC2C=CC=CC21
InChIKey: SLOASFZURYENEF-SQWRETMTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.65, ALogP 3.82, HBA 5, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)C2C=CC=CC2OC2C=CC=CC21
InChIKey: MSVDJLQXEPVIPU-XBUMOMFGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 488.65, ALogP 4.87, HBA 4, HBD 0, PSA 44.76, QED 0.31
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC12C[C@H]3C[C@@](C)(C1)C[C@](O)(C3)C2
InChIKey: PQPBGVALSUMLBH-BETCKGJHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.61, ALogP 4.68, HBA 7, HBD 4, PSA 99.17, QED 0.44