lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: KPJQBHAZEKIDFC-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.66, ALogP 5.87, HBA 5, HBD 2, PSA 84.08, QED 0.25
Compound (SMILES): Cc1cc(-c2c(CCc3ccccc3)c3cc(OCC(=O)NC(C)(C)c4ccccc4)ccc3[nH]c2=O)on1
InChIKey: BOFQEGROHMEPMB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 521.62, ALogP 5.71, HBA 5, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): Cc1c(S(C)(=O)=O)c(=O)[nH]c2ccc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)cc12
InChIKey: HYCLBCJCMQNVKC-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 = 5251 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.35, ALogP 3.24, HBA 5, HBD 2, PSA 105.33, QED 0.58
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1OCCC12CC3CC(CC(C3)C1)C2
InChIKey: WUBVIVKBXNEORA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 4.98, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): CC(=O)c1c(OCc2ccccc2)ccc2ccc(=O)oc12
InChIKey: QMLSJCDSHGYBMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.31, ALogP 3.57, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: XLKQVWPGAKEAGG-PDDUZAPNSA-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 309.32, ALogP 2.95, HBA 4, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): O=C(CCCCCn1c2ccccc2c2ccccc21)NO
InChIKey: SOMDVJCUFVPZKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 296.37, ALogP 3.86, HBA 3, HBD 2, PSA 54.26, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1
InChIKey: WHAOMFOXCYOXDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 539.48, ALogP 4.49, HBA 8, HBD 1, PSA 79.3, QED 0.49
Compound (SMILES): CC(C)c1nc2c(c(Nc3cnc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: AOWCIDPCBDSTGB-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 497.45, ALogP 5.17, HBA 7, HBD 1, PSA 79.72, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: FVNIYBXNZMVDAQ-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 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 464.47, ALogP 2.89, HBA 7, HBD 2, PSA 114.1, QED 0.61
Compound (SMILES): NC(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: LOAYGWDGCQXPQT-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 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 428.42, ALogP 3.34, HBA 6, HBD 2, PSA 97.03, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]c([C@H]3CC[C@]4(CC3)CN(c3ccccn3)C(=O)O4)nc2c1
InChIKey: IKTHKTKJDNSGAQ-WEHONNDLSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.42, ALogP 3.88, HBA 5, HBD 1, PSA 94.9, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: NIAQGSGCZRZBSG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.37, ALogP 5.26, HBA 5, HBD 0, PSA 43.06, QED 0.41
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3
InChIKey: NISSGJHPJFKJDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.54, HBA 4, HBD 2, PSA 59.05, QED 0.58
Compound (SMILES): OC1CN(CCCSc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: CYABDBONZXVBIX-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 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.59, ALogP 5.34, HBA 4, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): O=S(=O)(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccccc1
InChIKey: RXYNBVIFAUSQCS-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 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.59, ALogP 4.02, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: WDMJNZFTFJQXQP-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.41, ALogP 4.41, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2C2CC2)cc1)C(F)(F)F
InChIKey: OXRBPNUVVBGCFO-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.39, ALogP 4.17, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: FFFIWEDFTFFMFB-FTJBHMTQSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.69, ALogP 4.03, HBA 5, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: REGUERJRSDGZIQ-RTWAWAEBSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.52, ALogP 2.95, HBA 4, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): CC(C)(CNC(=O)C1CCCCN1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: VKHOHKDBKMJNHL-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.59, ALogP 3.07, HBA 5, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CN1CCCCC1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: VADPIXJEWZFGMG-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.61, ALogP 3.41, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): CN1CCC(C(=O)OCc2ccc3ccccc3c2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: SKRPPPYRRGXEKO-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 = 4913 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.36, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: UAKYYEQJRKJUBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 308.77, ALogP 5.25, HBA 3, HBD 1, PSA 38.06, QED 0.56
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CCN(Cc3cccc(Cl)c3)CC2)CC1
InChIKey: RTOVDRRASKFSTF-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.94, ALogP 4.86, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1
InChIKey: BOXHESMXGWQKOM-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 362.52, ALogP 4.51, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1nc(C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2)cs1
InChIKey: PXZBMRRYQSNJHN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.53, ALogP 3.97, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(Cl)c(Cl)c1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: RISLJJMLXCMMAD-GXTWGEPZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.4, ALogP 5.99, HBA 4, HBD 1, PSA 76.37, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1F)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: XBOZNJBPJVTREM-QWHCGFSZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.95, ALogP 5.48, HBA 4, HBD 1, PSA 76.37, QED 0.52
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: UPCGYFVYJJCJTE-URORMMCBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 557.64, ALogP 5.23, HBA 5, HBD 2, PSA 99.06, QED 0.36
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1
InChIKey: PYMNZVPHYKGZHD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human bicalutamide-resistant LNCAP cells assessed as inhibition of cell proliferation after 6 days
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.92, ALogP 2.17, HBA 6, HBD 1, PSA 120.39, QED 0.73
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1
InChIKey: PUWNHUKCXUUPPH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human bicalutamide-resistant LNCAP cells assessed as inhibition of cell proliferation after 6 days
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.47, ALogP 2.54, HBA 6, HBD 1, PSA 120.39, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: GCKQYKWLPYTZFX-HXUWFJFHSA-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 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 509.63, ALogP 5.69, HBA 5, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: GCKQYKWLPYTZFX-FQEVSTJZSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.63, ALogP 5.69, HBA 5, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): CS(=O)(=O)c1c(-c2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: UXXRRLRAKARNBX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.42, ALogP 4.6, HBA 5, HBD 2, PSA 105.33, QED 0.36
Compound (SMILES): CC(C)CCc1c(-c2nccs2)c(=O)[nH]c2ccc(OCC(=O)NC(C)(C)c3ccccc3)cc12
InChIKey: SKEXHBJQDVIRIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 489.64, ALogP 5.67, HBA 5, HBD 2, PSA 84.08, QED 0.32
Compound (SMILES): CC(=O)c1c(OCCC23CC4CC(CC(C4)C2)C3)ccc2ccc(=O)oc12
InChIKey: GVEYQOCXIYBZSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.46, ALogP 4.98, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)Cc1cccs1
InChIKey: SDXSOQIFFNIAGF-CUQLSPFUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.38, ALogP 3.11, HBA 4, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): FC(F)(F)c1cnc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1
InChIKey: DKRCGUPZNPZLJO-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.5, ALogP 5.04, HBA 8, HBD 1, PSA 82.96, QED 0.46
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2
InChIKey: FHYNPUQVXIYKSU-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 505.57, ALogP 4.77, HBA 7, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncc(C(=O)O)cc1Cl)CC2
InChIKey: XUFDWFZCRYPISY-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.93, ALogP 5.71, HBA 6, HBD 2, PSA 91.24, QED 0.46
Compound (SMILES): CN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
InChIKey: MXFUQWVSPVTIIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.9, HBA 5, HBD 0, PSA 39.4, QED 0.52
Compound (SMILES): CC1(C)COC(CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)(c2ccc(C(C)(C)C)cc2)OC1
InChIKey: ZLRSPZURKJYEMQ-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 557.78, ALogP 7.16, HBA 5, HBD 1, PSA 51.16, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: ZWFKXKNYCHBVNE-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.44, ALogP 4.59, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F
InChIKey: XLFIQXCYNNMIIY-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 355.34, ALogP 3.16, HBA 4, HBD 1, PSA 78.16, QED 0.92
Compound (SMILES): CCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: OXFGNMCLRIFXSJ-YADHBBJMSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.54, ALogP 3.34, HBA 4, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CN1CCC(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)CC1
InChIKey: QHMKADJCQCAOJE-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 486.61, ALogP 3.27, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): CN1CCCC(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)C1
InChIKey: XEBXSDWAVPUIKA-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 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 486.61, ALogP 3.27, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: KSKQPQJGZKKGHN-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.49, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccnc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: VMVVEALWGMZVMD-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.48, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): C[C@@H](c1ccccc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: AIULETPMIOZKLN-GOEBONIOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.51, ALogP 4.69, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): C[C@@H](c1cccc(Cl)c1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: AVMJTTDTMIDNFP-DZGCQCFKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@H](C(=O)N[C@H](C#N)Cc3ccccc3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: JLZPHDGPTVJCOI-URORMMCBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 555.62, ALogP 4.98, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)[nH]n2)cc1
InChIKey: QLNUEIZHRBTKNO-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 2.55, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(-c3ccccc3)c2OC1C(F)(F)F
InChIKey: UROLELMVGKTSPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.71, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3)c2OC1C(F)(F)F
InChIKey: OPSPKIBCFWXEJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.73, ALogP 4.53, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: BEJQAFOYYGPYJA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.62, ALogP 5.44, HBA 4, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): CC(C)(NC(=O)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: YHOJGHQBFITHNN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.67, ALogP 6.17, HBA 4, HBD 3, PSA 86.88, QED 0.23
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCC(F)(F)F)c2c1)c1ccccc1
InChIKey: IXGGHXNKNILFJL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins before NECA challenge measured after 1 hr
Measurement: Ki = 5155 nM (pChEMBL 5.289999961853027)
Descriptors: MW 515.56, ALogP 5.58, HBA 5, HBD 2, PSA 84.08, QED 0.32
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(COc3ccccc3)c2c1)c1ccccc1
InChIKey: SGRFKSNNYWYIRG-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 525.63, ALogP 5.66, HBA 6, HBD 2, PSA 93.31, QED 0.26
Compound (SMILES): COc1ccc(-c2coc3c(O)c(OC)ccc3c2=O)cc1
InChIKey: RRCYPDDIDYVEIW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CC(=O)Nc2ccccc2Br)CC1
InChIKey: WOSAORHVEAJOFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.35, ALogP 4.38, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): COc1nc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)ccc1C(F)(F)F
InChIKey: WDPXMCNMVHFVIR-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 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 526.49, ALogP 5.79, HBA 7, HBD 1, PSA 76.06, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cccnc1N1CCc2nc(N3CCCCC3)nc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: DLYRQZSRSNAJED-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 547.61, ALogP 3.88, HBA 8, HBD 2, PSA 117.34, QED 0.49
Compound (SMILES): CC(C)CN1CCC(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)CC1.[Cl-]
InChIKey: SNOZTFXSMNKRAK-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.55, ALogP 4.83, HBA 2, HBD 2, PSA 34.94, QED 0.49
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: FQKZCRRUEOMQOT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.95, ALogP 5.35, HBA 6, HBD 0, PSA 56.2, QED 0.36
Compound (SMILES): COc1ccc(C2(CCCN3CCc4cc(OCc5ccccc5)ccc4C(O)C3)OCC(C)(C)CO2)cc1
InChIKey: YACCVVUNICRPSW-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 531.69, ALogP 5.87, HBA 6, HBD 1, PSA 60.39, QED 0.37
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2-c2ccc(F)cc2)cc1)C(F)(F)F
InChIKey: DOPRCGPCIUXMCJ-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.42, ALogP 5.1, HBA 3, HBD 1, PSA 54.37, QED 0.59