lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc(I)cc3)CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: UGQARFBUXNEOBH-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 2731 nM (pChEMBL 5.559999942779541)
Descriptors: MW 451.3, ALogP 3.66, HBA 4, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc(I)cc2)CCNCC1
InChIKey: WHVLBSZWHJFUTO-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 2069 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.28, ALogP 3.56, HBA 5, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl
InChIKey: IKTYGNJRDVXHJL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.81, ALogP 2.77, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)N(C)C
InChIKey: LWCKGFHIVSAQMU-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.84, ALogP 3.11, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): [N-]=[N+]=NCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: OLOYDWMIOMMPCV-NCJYIMSCSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.27, ALogP -2.78, HBA 8, HBD 6, PSA 205.31, QED 0.16
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3cccnc3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: XDSPDXZCQDPZCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.63, ALogP 5.81, HBA 4, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NC1CCCC1
InChIKey: YKINZQJOQFMNPU-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-RHKK(Ac)-ACC as substrate by fluorometric analysis
Measurement: IC50 = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.48, ALogP 2.39, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: DHTPCPXEBHJGGR-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 537.51, ALogP 4.67, HBA 7, HBD 2, PSA 69.21, QED 0.47
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: NACDTTPBPBGLSZ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.46, ALogP 5.78, HBA 6, HBD 1, PSA 66.83, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VBXZFCCNNSNIRY-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 577.63, ALogP 3.33, HBA 9, HBD 1, PSA 103.79, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccn2)CC3)cc1
InChIKey: KTLSTXOTTQMHEI-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 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 386.38, ALogP 3.63, HBA 6, HBD 1, PSA 66.83, QED 0.74
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccn1
InChIKey: GUXLIRBXKZUWHG-UWELNFAVSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.4, ALogP 5.03, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc2cccs2)c1
InChIKey: LCQJRANJHOEQFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin) assessed as reduction in calcium influx
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.54, ALogP 4.63, HBA 4, HBD 1, PSA 55.56, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc(I)cc2)CCNCC1
InChIKey: CJZABXVCLKCYJQ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 6059 nM (pChEMBL 5.21999979019165)
Descriptors: MW 490.17, ALogP 4.96, HBA 3, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc4ccccc4c3)CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: RXXYPRWTIBZASG-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 375.47, ALogP 4.21, HBA 4, HBD 1, PSA 47.56, QED 0.68
Compound (SMILES): Oc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: OUULCVQTKHSXBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 3, PSA 99.19, QED 0.49
Compound (SMILES): c1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: UHJXGMZSUQNCOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 274.32, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.59
Compound (SMILES): c1ccc(CCNc2ccnc3oc4ccccc4c23)cc1
InChIKey: YJPUSOPMLUPRJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 288.35, ALogP 4.64, HBA 3, HBD 1, PSA 38.06, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: USPFQIRXYBZUPX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.93, ALogP 4.78, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC3CC3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: JNRFQDUMCHRUFL-MYKRZTLLSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 569.65, ALogP 5.37, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(c2ccccc2)CC1
InChIKey: MKBNUPBFSAAINL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 521.64, ALogP 5.62, HBA 5, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3ccncc3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: ZWFIJURLONJRJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 517.63, ALogP 5.81, HBA 4, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): O=C(c1ccccc1N1Cn2c(ccc2-c2ccccc2)C1=O)N1CCCCC1
InChIKey: KHHBKFYFMHFBOI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.47, ALogP 4.4, HBA 3, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1OCc1ccccc1
InChIKey: KGCGFZVCFSWNLQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.57, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1
InChIKey: BMFWQCIOYBOEMD-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.51, ALogP 5.64, HBA 7, HBD 1, PSA 70.07, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)CC3)cc1
InChIKey: BHSLYPQDMMBFGB-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 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 419.84, ALogP 4.89, HBA 5, HBD 1, PSA 53.94, QED 0.65
Compound (SMILES): CS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: JVAQUSIYGAKOLL-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 463.49, ALogP 3.64, HBA 7, HBD 1, PSA 88.08, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]c([C@H]3CC[C@]4(CC3)CN(c3ccccc3)C(=O)O4)nc2c1
InChIKey: VJDPCRVAZYFIDE-CIEDQVTBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.43, ALogP 4.49, HBA 4, HBD 1, PSA 82.01, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]c([C@H]3CC[C@]4(CC3)CN(c3ccc(F)cc3)C(=O)O4)nc2c1
InChIKey: UXCIUAMOIHCLOR-VVONHTQRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.42, ALogP 4.63, HBA 4, HBD 1, PSA 82.01, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: RMUWRXSDAOJENI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.48, ALogP 4.97, HBA 5, HBD 0, PSA 43.06, QED 0.43
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc3ccccc3c2)CCNCC1
InChIKey: PLNZPDSXRCJCRD-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.44, ALogP 4.11, HBA 5, HBD 1, PSA 81.47, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc3ccccc3c2)CCNCC1
InChIKey: SXNNAHDOPPUABC-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 16557 nM (pChEMBL 4.78000020980835)
Descriptors: MW 414.33, ALogP 5.51, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): c1ccc2c(CNc3ccnc4oc5ccccc5c34)cccc2c1
InChIKey: YYQLLFCNZXWBJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 324.38, ALogP 5.75, HBA 3, HBD 1, PSA 38.06, QED 0.46
Compound (SMILES): COc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: MNMQBQOLMHVBJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.35, ALogP 4.6, HBA 4, HBD 1, PSA 47.29, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(Cl)Cl)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: UULSCOLFHVNVPK-GVUKDKGQSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 612.5, ALogP 5.76, HBA 5, HBD 2, PSA 99.06, QED 0.27
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: 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 = 5.1 nM (pChEMBL 8.289999961853027)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 6670 nM (pChEMBL 5.179999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 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 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 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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-RHKK(Ac)-ACC as substrate by fluorometric analysis
Measurement: IC50 = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.37, ALogP 3.86, HBA 3, HBD 2, PSA 54.26, QED 0.41
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), 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 = 70 nM (pChEMBL 7.159999847412109)
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), 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 = 2780 nM (pChEMBL 5.559999942779541)
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), 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 = 2360 nM (pChEMBL 5.630000114440918)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6
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): CN1CCC(C(=O)OCc2ccc3ccccc3c2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: SKRPPPYRRGXEKO-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter in Sprague-Dawley rat frontal cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 2549 nM (pChEMBL 5.590000152587891)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.77, ALogP 5.25, HBA 3, HBD 1, PSA 38.06, QED 0.56
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 F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 557.64, ALogP 5.23, HBA 5, HBD 2, PSA 99.06, QED 0.36
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: 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 = 320 nM (pChEMBL 6.5)
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: 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 = 15 nM (pChEMBL 7.820000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 8603 nM (pChEMBL 5.070000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 5999 nM (pChEMBL 5.21999979019165)
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 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): COc1ccccc1/C=C/C=N/NC(=O)Cc1cccs1
InChIKey: SDXSOQIFFNIAGF-CUQLSPFUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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), 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 = 21 nM (pChEMBL 7.679999828338623)
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), 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 = 1940 nM (pChEMBL 5.710000038146973)
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), 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 = 4220 nM (pChEMBL 5.380000114440918)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6
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): 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 F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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 COX2
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.71, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.84
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: 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 = 68 nM (pChEMBL 7.170000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
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: 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 = 81 nM (pChEMBL 7.090000152587891)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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), 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 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 526.49, ALogP 5.79, HBA 7, HBD 1, PSA 76.06, QED 0.42
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(-c5ccccc5)c4cc23)cc1F
InChIKey: XICOFRVOBQTUQL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.38, ALogP 6.02, HBA 4, HBD 0, PSA 52.58, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: FOUXDDCORYJSOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.43, ALogP 2.91, HBA 5, HBD 3, PSA 102.04, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: XNMKWEUDGCIMSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.45, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1O
InChIKey: APTHHLNWTSJLJO-AWDZXFJFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 assessed as inhibition of MCP1 induced chemotaxis after 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.54, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: KSSMIJUMUAANAX-DZGCQCFKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to prostanoid receptor EP1 receptor
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): CC(C)(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: RSRMHQDUXAJHOR-DOEKTCAHSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of human Cat F expressed in rabbit HIG82 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.66, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: JGPRUEXSKNEPHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.79, ALogP 3.45, HBA 4, HBD 2, PSA 106.69, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: PFISNTYZWRKRES-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 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 493.63, ALogP 5.69, HBA 4, HBD 2, PSA 74.85, QED 0.28
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NCc1ccccc1
InChIKey: HLRVOPKKWNOLIT-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.6, ALogP 5.13, HBA 5, HBD 2, PSA 84.08, QED 0.3
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccc(F)cc3)c2c1)c1ccccc1
InChIKey: IJWDNQIFSPLHJC-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 541.65, ALogP 6.01, HBA 5, HBD 2, PSA 84.08, QED 0.24
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5)CC3)cccc2n1
InChIKey: VFFOKQFHFJASRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.53, ALogP 3.79, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5C)CC3)cccc2n1
InChIKey: YGGWPFVYONWFMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): CS(=O)(=O)c1c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: YLOXHWSGECHWMF-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 559.47, ALogP 4.72, HBA 5, HBD 2, PSA 105.33, QED 0.31
Compound (SMILES): COCCCNC(=O)COc1ccc2c(c1)c(CCc1ccccc1)c(-c1ccc(F)cc1F)c(=O)n2C
InChIKey: KMDIEDRJRBECGD-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 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 520.58, ALogP 4.8, HBA 5, HBD 1, PSA 69.56, QED 0.29
Compound (SMILES): CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: DNSZVRYSOQVHKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(C)(C)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: YXPGQFFHWAYXLS-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.55, ALogP 5.59, HBA 6, HBD 2, PSA 74.17, QED 0.49
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5)CC3)cccc2n1
InChIKey: BZFUYHDDVGBTOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximity assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.55, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.7