lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: GRNZWZUKBPDEBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.33, ALogP 3.13, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(=O)Oc1c2occc2cc2ccc(=O)oc12
InChIKey: LPTRRECWRHWOEU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.2, ALogP 2.46, HBA 5, HBD 0, PSA 69.65, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1Cl)c1ccc(Cl)cc1Cl
InChIKey: SOWXVNGEQFPYMT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 321.61, ALogP 4.48, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CCOC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: RJDMNHJOMJVPHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 289.36, ALogP 3.11, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: XCQPLWRKVKRYTP-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 286.71, ALogP 3.96, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): NC(=O)c1sccc1NC(=O)Cc1ccccc1
InChIKey: INZMHUJPOZBGRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.32, ALogP 2.03, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QLTQCJDNKZWUPQ-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine hydrochloride as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins in presence of horse radish peroxidase by Ampliflu Red based fluorescence microplate reader
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.7, ALogP 4.14, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): C[C@@H]1N[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: YRBKDBZXOAEMOT-AZGQCCRYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant against Alpha-Fucosidase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HSXSQLHUTDJCHN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.39, ALogP 5.26, HBA 5, HBD 1, PSA 53.94, QED 0.55
Compound (SMILES): Cc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: MVHMAEGHMUCPTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 467.42, ALogP 5.57, HBA 5, HBD 1, PSA 53.94, QED 0.51
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: XFHVQJIZVSRSCY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 528.58, ALogP 4.3, HBA 8, HBD 2, PSA 86.64, QED 0.51
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Br)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: VNMDTHYZNXLTIK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 427.3, ALogP 4.32, HBA 4, HBD 1, PSA 61.46, QED 0.66
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: KIWCYIQJEGJEPP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.4, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.75
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5[nH]c(=O)ccc45)CC3)cccc2n1
InChIKey: WJEBTWQLGLLSGW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 412.54, ALogP 4.06, HBA 4, HBD 1, PSA 52.23, QED 0.55
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: ZJRBDUXTOJWXLZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 426.56, ALogP 4.07, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: OGLJDIKOUZDEJR-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.89, ALogP 4.12, HBA 2, HBD 3, PSA 43.73, QED 0.47
Compound (SMILES): C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3cc(Cl)ccc3c21.[Cl-]
InChIKey: QWFHGDBCRHLHFM-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.33, ALogP 4.77, HBA 2, HBD 3, PSA 43.73, QED 0.42
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2=NCCN2)c1
InChIKey: VAXDISKYVOZCHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 2.77, HBA 7, HBD 1, PSA 73.44, QED 0.54
Compound (SMILES): COC[C@H]1CCCN1CCn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
InChIKey: RKFUUDHVACYQEP-XMMPIXPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by mini-patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.56, ALogP 3.88, HBA 7, HBD 0, PSA 61.52, QED 0.38
Compound (SMILES): OC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: PTTOPMPFOOSPSM-BHEHOSCNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor guinea pig brain after 180 mins scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 427.59, ALogP 5.88, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): OC1CN([C@H]2CC[C@H](c3ccccc3)CC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: PTTOPMPFOOSPSM-FCTUQMFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor guinea pig brain after 180 mins scintillation counting
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.59, ALogP 5.88, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(N)cc2Cl)cc1)C(F)(F)F
InChIKey: OJWIROYHNKUKES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 379.79, ALogP 3.52, HBA 4, HBD 2, PSA 80.39, QED 0.8
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(C(N)=O)cc2Cl)cc1)C(F)(F)F
InChIKey: CWNWEZDIJRVEDY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 407.8, ALogP 3.04, HBA 4, HBD 2, PSA 97.46, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1
InChIKey: WOMJVSPWJXCHGN-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.49, ALogP 2.61, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1
InChIKey: DBNPNZACFGWSMI-PKTZIBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.56, ALogP 4.19, HBA 4, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): CC(C)(CNC(=O)C1CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: USFGZWPSRSTMGP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 429.52, ALogP 3.33, HBA 4, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): CC(C)(CNC(=O)C1(O)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MNNQTISIQQTEHL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.52, ALogP 2.45, HBA 5, HBD 2, PSA 99.07, QED 0.71
Compound (SMILES): Cn1ccnc1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MRFUMRJHDPXIAR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.54, ALogP 2.97, HBA 6, HBD 1, PSA 96.66, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)c1cc[nH]c1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DOOTWSSMNNBCAL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 454.53, ALogP 3.57, HBA 4, HBD 2, PSA 94.63, QED 0.6
Compound (SMILES): CN1CCC(C(=O)OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: JQCIVYLOBXKYHU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 378.3, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCN(C)CC2)cc1.Cl
InChIKey: IEEMLIPWTIGUNK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.33, ALogP 4.71, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): Oc1cccc(-c2cc(NCc3cccnc3)nc(N3CCOCC3)n2)c1
InChIKey: VHDXNUVVKQEEAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.42, ALogP 2.69, HBA 7, HBD 2, PSA 83.4, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: ZQTMZGRHYCEEOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.87, ALogP 3.44, HBA 4, HBD 0, PSA 45.92, QED 0.83
Compound (SMILES): O=C(c1cccs1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: MYUNUPXWDYZLKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.94, ALogP 3.91, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: KLHQJQIPLYZOOT-TTZMFTMZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.59, ALogP 3.47, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CC(c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCCC2CC(=O)O
InChIKey: SSLHBZFYMFYOLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(CO)sc3c2)nn1)C(F)(F)F
InChIKey: VHUHEHFTHOOWND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.48, ALogP 4.86, HBA 6, HBD 2, PSA 71.17, QED 0.44
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(C)(C)O)sc3c2)nn1)C(F)(F)F
InChIKey: FUWQAKNTNMMDBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 475.54, ALogP 5.6, HBA 6, HBD 2, PSA 71.17, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(F)(F)F
InChIKey: SDYVZQPJOBQDEW-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 expressed in human Du-145 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.32, ALogP 4.21, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(OC)c(OC)c3)[nH]n2)cc1
InChIKey: GMFUWEBOUKIKRP-LPYMAVHISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant His6x-tagged human SphK1 expressed in HEK293 cells assessed as reduction in S1P formation using D-erythro-sphingosine as substrate by Western blot analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.43, ALogP 3.26, HBA 6, HBD 2, PSA 97.83, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: FNXWBQDDYCIBFS-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.34, ALogP 1.73, HBA 5, HBD 2, PSA 132.4, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: CAUDPCMLJQNFAE-GXDHUFHOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.35, ALogP 2.58, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(F)cc32)cc1
InChIKey: CCFTYTAWQLACEE-RIYZIHGNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.34, ALogP 2.72, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2F)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccccc3)ccc21
InChIKey: PVJNHUBIFGYWIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3655 nM (pChEMBL 5.440000057220459)
Descriptors: MW 538.59, ALogP 5.96, HBA 4, HBD 1, PSA 60.33, QED 0.25
Compound (SMILES): COc1ccc2[nH]c(=O)c(S(C)(=O)=O)c(CCc3ccccc3)c2c1
InChIKey: BXUGBCMKSUJJPL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.43, ALogP 2.73, HBA 4, HBD 1, PSA 76.23, QED 0.76
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChIKey: JICJBGPOMZQUBB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): O=C(COCc1ccncc1)N1CCN(c2ccc(F)cc2Cl)CC1
InChIKey: XNOMHUDLVRWWLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.82, ALogP 2.74, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCCc1cc(OC(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: AEIGTKUKBWYPFQ-GFCCVEGCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.25, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): CCCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: AEIGTKUKBWYPFQ-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.25, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3OC)nc2c1
InChIKey: XXLGDHYIVLLMTF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.41, ALogP 3.31, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(C3CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: OVZUUNWOMYLSBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.46, ALogP 6.14, HBA 5, HBD 1, PSA 53.94, QED 0.44
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: HXNNMGDMBHIQNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 495.47, ALogP 6.38, HBA 5, HBD 1, PSA 53.94, QED 0.43
Compound (SMILES): CC(C)(C#N)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: LNVDMVMPFFDPMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.62, ALogP 6.03, HBA 7, HBD 1, PSA 80.97, QED 0.43
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: RFQNPTRZWGFVHE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 432.4, ALogP 4.46, HBA 5, HBD 1, PSA 70.69, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(F)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: ATIOXJJZTVLJHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 430.53, ALogP 3.9, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(Cl)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: YSWZYQKMDBCHKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.98, ALogP 4.41, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCC[C@@H]2CO)c1
InChIKey: GQTWGOYRIPIZBV-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by mini-patch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.54, ALogP 3.22, HBA 7, HBD 1, PSA 72.52, QED 0.45
Compound (SMILES): OC1CN(Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: UQNIKTWWOSENPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor guinea pig brain after 180 mins scintillation counting
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.6, ALogP 5.35, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1
InChIKey: IHILJRZZZCWCMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor guinea pig brain after 180 mins scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.64, ALogP 6.12, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(NC(N)=O)cc2Cl)cc1)C(F)(F)F
InChIKey: JWLOBTLWJDYOEK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 422.81, ALogP 3.43, HBA 4, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(CC3(C#N)CC3)cc2Cl)cc1)C(F)(F)F
InChIKey: GXMKJDRDNOREPB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.87, ALogP 4.79, HBA 4, HBD 1, PSA 78.16, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccs2)cc1
InChIKey: BXILYZVQYKOJEX-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 364.54, ALogP 3.14, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccsc2)cc1
InChIKey: ORDRYCIREMWXQH-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.54, ALogP 3.14, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: OZNMMUIATVLKHI-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.19, QED 0.88
Compound (SMILES): CC(C)(CNC(=O)C1(C(F)(F)F)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MZIJPPLPZPKXEU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 497.51, ALogP 4.27, HBA 4, HBD 1, PSA 78.84, QED 0.61
Compound (SMILES): CC(C)(CNC(=O)C1(C(=O)O)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: AEUBAHRRUIVUII-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.53, ALogP 2.79, HBA 5, HBD 2, PSA 116.14, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)c1cnccn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DUVMSDROOBQDDF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.53, ALogP 3.03, HBA 6, HBD 1, PSA 104.62, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)c1ccncc1O)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: GFNMPBMDVOXABD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.54, ALogP 3.34, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): CN1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: XOWUJOWPZFHFSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.3, ALogP 4.61, HBA 5, HBD 0, PSA 72.68, QED 0.4
Compound (SMILES): CN1CCC(C(=O)OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: NVAYVZVGTFVZRP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 5226 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.19, ALogP 6.01, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIKey: HGAFZDAZAKRDKS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.67, ALogP 1.53, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: IGBRTMNMZLDZHD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.73, ALogP 2.41, HBA 4, HBD 3, PSA 103.95, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)C(=O)C(C)NC(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1
InChIKey: QFDQNQLUKYELKN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.76, ALogP 2.72, HBA 4, HBD 3, PSA 103.95, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: ZIGQEQQUVHQXEH-OVJXPFRRSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 394.38, ALogP -1.63, HBA 7, HBD 6, PSA 165.42, QED 0.32
Compound (SMILES): O=C(c1ccc(CO)o1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: XUEHBXCPZIUJTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.89, ALogP 2.93, HBA 5, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=C(c1ccoc1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: SLIFLCGOQYVBQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.87, ALogP 3.44, HBA 4, HBD 0, PSA 45.92, QED 0.83
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccc(C)cc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JQPQRYDIQFLFAA-MGDCHWCSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 547.62, ALogP 3.78, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(C)O)sc3c2)nn1)C(F)(F)F
InChIKey: OGKPZQUWFNSSNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.51, ALogP 5.42, HBA 6, HBD 2, PSA 71.17, QED 0.4
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(C)=O)sc3c2)nn1)C(F)(F)F
InChIKey: QCVHQBKSBJJNID-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 459.49, ALogP 5.57, HBA 6, HBD 1, PSA 68.01, QED 0.38