lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: RVTWSZCNDNZGLF-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.5, ALogP 5.86, HBA 6, HBD 1, PSA 57.18, QED 0.43
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: MTRRARFCGONWPC-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 554.62, ALogP 5.59, HBA 7, HBD 2, PSA 94.48, QED 0.41
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccn1
InChIKey: HLMMAUXFZLRZEP-UWELNFAVSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.4, ALogP 4.91, HBA 5, HBD 1, PSA 80.34, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cccc2n1
InChIKey: UUWQIBYZFVEIMA-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 440.59, ALogP 4.46, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIKey: UFYNVMLPCYILNZ-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.55, ALogP 4.29, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1
InChIKey: DZPCZIBGZIYEKK-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.83, HBA 7, HBD 1, PSA 72.52, QED 0.49
Compound (SMILES): CO[C@H]1CCN(CCn2ncc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc32)C1
InChIKey: YZVQCOSNDJIKGZ-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by mini-patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444.54, ALogP 3.49, HBA 7, HBD 0, PSA 61.52, QED 0.42
Compound (SMILES): C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2C2CC2)cc1)C(F)(F)F
InChIKey: ZHGJYPFTAUOXEU-DEOSSOPVSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471.5, ALogP 5.71, HBA 4, HBD 1, PSA 78.16, QED 0.52
Compound (SMILES): C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2CCF)cc1)C(F)(F)F
InChIKey: CCRNRHWCUIODMV-HSZRJFAPSA-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 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 477.48, ALogP 5.34, HBA 4, HBD 1, PSA 78.16, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2ccsc2)cc1
InChIKey: YJKHBJBYAKVETF-IAGOWNOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 351.49, ALogP 3.23, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): CC(C)(CNC(=O)C1(C(F)(F)F)CCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: QYICUUHLNRBIMS-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 511.54, ALogP 4.66, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): CC(C)(CNC(=O)C1(O)CCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: WBEQJJJAOUDSDB-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 473.57, ALogP 3.23, HBA 5, HBD 2, PSA 99.07, QED 0.67
Compound (SMILES): Cl.O=C(OCc1ccccc1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: ZQFRRSBMIMKMDL-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 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.27, ALogP 4.36, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: WTDGSAUHNPOZAQ-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 = 1264 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.3, ALogP 4.37, HBA 4, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIKey: FVZXHWVHTMNNBW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.78, ALogP 2.51, HBA 5, HBD 2, PSA 111.38, QED 0.66
Compound (SMILES): CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIKey: VMSZYKRQEOLBRN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 443.81, ALogP 2.9, HBA 5, HBD 2, PSA 111.38, QED 0.61
Compound (SMILES): CCOc1cn(C[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: AYYGPPXPBVWOSA-ZZEHVWSGSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.36, ALogP -2.37, HBA 10, HBD 5, PSA 176.26, QED 0.32
Compound (SMILES): O=C(c1cscn1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: GJEWYBFMWZEOCF-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.92, ALogP 3.3, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIKey: ALYOAWZYSZLYLO-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 405.95, ALogP 3.61, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CC(C)(F)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)CC(F)(F)F
InChIKey: NNULPUWGQGOFSK-JBACZVJFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 581.55, ALogP 5.42, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: VEIAWXRJJAKBPK-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PKOMUVLYYAJHID-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: XCNMPRNFAWIILX-SANMLTNESA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.66, ALogP 6.08, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 (unknown origin) by proteros reporter displacement assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 426.86, ALogP 4.07, HBA 5, HBD 3, PSA 115.57, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: LKHROBPDTDXUDN-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 538.5, ALogP 5.09, HBA 7, HBD 1, PSA 66.41, QED 0.46
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: UVIIAVDBGUZZMG-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 556.59, ALogP 4.44, HBA 8, HBD 2, PSA 103.71, QED 0.46
Compound (SMILES): Cc1cccc(N2C[C@]3(CC[C@@H](c4nc5cc(OC(F)(F)F)ccc5[nH]4)CC3)OC2=O)n1
InChIKey: LAPTUSDQWPEELF-HNSKJHPRSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.43, ALogP 5.22, HBA 5, HBD 1, PSA 80.34, QED 0.6
Compound (SMILES): Cc1ncccc1N1C[C@]2(CC[C@@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)OC1=O
InChIKey: BXUWIRFXQNUOEB-HNSKJHPRSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.43, ALogP 5.22, HBA 5, HBD 1, PSA 80.34, QED 0.6
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CCC3(c4ccc(C#N)cc4)CC23)CC1
InChIKey: QXIJKQBZACKAMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 543.61, ALogP 5.31, HBA 4, HBD 1, PSA 62.61, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIKey: XBOCLCGHZJWWCY-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 458.58, ALogP 4.6, HBA 5, HBD 0, PSA 41.37, QED 0.45
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)C(C)(C)C3)cccc2n1
InChIKey: JQWQLAFJHNYDAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 440.59, ALogP 4.54, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2C[C@@H]2CCCN2)c1
InChIKey: QKLSEEQZERDNCY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by mini-patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.48, ALogP 3.52, HBA 6, HBD 1, PSA 61.08, QED 0.54
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2C[C@@H](O)CN2)c1
InChIKey: KGGDACGUSPXIPF-VGAJERRHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by mini-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.48, ALogP 2.49, HBA 7, HBD 2, PSA 81.31, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: KKLZGWQBNXJWGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-Quisqulic acid from mGlu5 receptor at 1 to 3 uM
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 311.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCOc1ccccc1)CC2O
InChIKey: QAIBKBYIWSEHQG-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 313.4, ALogP 2.75, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): O=S(=O)(CCCN1CCc2cc(O)ccc2C(O)C1)c1ccccc1
InChIKey: ZYYFEHLCIDSZSW-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 361.46, ALogP 2.15, HBA 5, HBD 2, PSA 77.84, QED 0.85
Compound (SMILES): C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2CCF)cc1)C(F)(F)F
InChIKey: CCRNRHWCUIODMV-QHCPKHFHSA-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.48, ALogP 5.34, HBA 4, HBD 1, PSA 78.16, QED 0.49
Compound (SMILES): CC(C)(CNC(=O)C1(N)CCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: LEBCSFRHZKQHNF-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 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 472.59, ALogP 3.2, HBA 5, HBD 2, PSA 104.86, QED 0.67
Compound (SMILES): CC(C)(CNC(=O)C1(O)CCCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: GIZJXCZQTLNBNJ-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.6, ALogP 3.62, HBA 5, HBD 2, PSA 99.07, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: IJSMKMFJBWGIRO-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 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.27, ALogP 4.27, HBA 5, HBD 1, PSA 81.47, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: GBKZBCIDWUYLTC-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 = 2892 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.16, ALogP 5.66, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: AEACXIXTPAQTGN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.87, ALogP 3.39, HBA 7, HBD 2, PSA 115.21, QED 0.45
Compound (SMILES): CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: ABGBBQLBNIVODC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.9, ALogP 3.78, HBA 7, HBD 2, PSA 115.21, QED 0.41
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(COc3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: REYKJMFSOGSBNM-ZPKKHLQPSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.43, ALogP -1.19, HBA 10, HBD 5, PSA 176.26, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CO)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: IVIBRRKQZOQRAE-IINAIABHSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 using 4-MU-NANA as substrate measured every 30 seconds for 60 mins by fluorescence plate reader analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.33, ALogP -3.27, HBA 10, HBD 6, PSA 187.26, QED 0.28
Compound (SMILES): Cc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1
InChIKey: KWUNZCGOPMIGFE-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 405.95, ALogP 3.61, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): Cc1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4Cl)CC3)C2)cs1
InChIKey: LYQGZYIUMYUMCO-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 405.95, ALogP 3.61, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): N[C@@H](Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)O
InChIKey: YIJJCOANLBAJTF-RYUDHWBXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Binding affinity at mGluR4 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 0.1, HBA 6, HBD 3, PSA 131.33, QED 0.66
Compound (SMILES): CC(C)(F)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)Cc1ccncc1
InChIKey: PXAFUBGFZCXLCE-RNXOBYDBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.64, ALogP 5.1, HBA 6, HBD 2, PSA 111.95, QED 0.3
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PKOMUVLYYAJHID-OAQYLSRUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F
InChIKey: YRSIDVLHWBIJNC-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.46, ALogP 5.21, HBA 6, HBD 2, PSA 88.24, QED 0.37
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)N[C@@H](CO)c1ccccc1
InChIKey: HMTLPOCMTKGSHR-SANMLTNESA-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 525.63, ALogP 4.67, HBA 6, HBD 3, PSA 104.31, QED 0.25
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-GFCCVEGCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-LBPRGKRZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: WFQOETMVYMINSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of guinea pig 5HT4 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 2.53, HBA 7, HBD 1, PSA 80.28, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccsc4)cc3c12
InChIKey: PNXKNLVMBBJLFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2b receptor expressed in HEK293 cells after 30 mins
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.44, ALogP 3.52, HBA 7, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCO1
InChIKey: WGNYIJNJSDBPLE-JVPYDEADSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.48, ALogP 3.41, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCN1
InChIKey: AYWYOYAKLYFQAR-JVPYDEADSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 376.5, ALogP 2.98, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): O=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-BPARTEKVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(O)CCNC1CC[C@@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-AVKWCDSFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CN(C)C1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: IYDOAHOHMRQFTJ-QWAKEFERSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 291.44, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1.Cl
InChIKey: IAFWSKDSYUFBEI-XLCHORMMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(C#N)cc2)n1
InChIKey: VYANEYBOMGSJQI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 3.25, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: GKEYKDOLBLYGRB-LGMDPLHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 68.44, QED 0.72
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Cl)cc43)c(C)c2C1=O
InChIKey: CCIRQCXOVCNPBI-LGMDPLHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.95, ALogP 3.81, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O
InChIKey: SEIMCLOQPHTQIO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.46, ALogP 3.56, HBA 6, HBD 3, PSA 133.6, QED 0.1
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: AVQPSMBUPKXNHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccco1
InChIKey: LWMXSFDBHXPLLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FIMFEAXKPOZWDG-VUNKPPBISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CC1(C(=O)O)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: WVFQWSQTENHWCH-MTQWGCILSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1ccc(-c2nnc3c(C(F)(F)F)nc4ccccc4n23)cc1
InChIKey: PDEQZKMFUXKNAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.3, ALogP 4.27, HBA 4, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: VSWFPIQYOVAVEO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.33, ALogP 4.6, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: FPNJKKHDVWOLJA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.36, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c(C)c2C1=O
InChIKey: XDDLRMCIDZLHNL-LGMDPLHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.4, ALogP 3.92, HBA 3, HBD 2, PSA 68.44, QED 0.63
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN(C)C)CC2
InChIKey: GSURAMUGDNSWKE-PTNGSMBKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.44, ALogP 2.51, HBA 3, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O
InChIKey: CEIFOMPAGWECHH-GNAFDRTKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.97, ALogP 2.04, HBA 8, HBD 2, PSA 98.42, QED 0.57
Compound (SMILES): CCOCCCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIKey: IIJBHQUEKHPCJL-VQIWEWKSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.02, ALogP 3.09, HBA 8, HBD 1, PSA 87.42, QED 0.48
Compound (SMILES): COc1cccc2c(C(=O)N3CCN4CCCC[C@H]4C3)cn(CC3CCCCC3)c12
InChIKey: NTIFEVGVXWYYHK-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.57, ALogP 4.54, HBA 4, HBD 0, PSA 37.71, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: FYZPCUXRTDXRBF-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.37, ALogP 0.68, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human N-terminal His6-tagged BRDTexpressed in Escherichia coli BL21 (DE3) cells (21 to 137 residues) incubated for 1 hr
Measurement: Kd = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 524.69, ALogP 4.82, HBA 8, HBD 3, PSA 108.48, QED 0.35
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12
InChIKey: GOPWYMQLDSLIRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 319.36, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): COC(=O)c1cscc1NC(=O)Cc1cccc2ccccc12
InChIKey: TYOBDVZTZRJMQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O
InChIKey: PTLFTQBDSOOAHO-VEIFNGETSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.89, ALogP 2.89, HBA 6, HBD 1, PSA 69.08, QED 0.73
Compound (SMILES): Cl.Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c1=O
InChIKey: OBHWTKJSWUHVHS-ZMBIFBSDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 2.11, HBA 7, HBD 1, PSA 92.87, QED 0.73
Compound (SMILES): CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: SISZTYKGUNKWOD-MUUNZHRXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 501.59, ALogP 1.42, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: PYTXPVHJIDYQEO-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 459.51, ALogP 0.69, HBA 6, HBD 3, PSA 103.01, QED 0.46
Compound (SMILES): Nc1nc(Nc2cccc(S(N)(=O)=O)c2)nn1C(=O)c1c(F)cccc1F
InChIKey: VABBNZZMPROWAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 by TR-FRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): COC(=O)c1n[nH]cc1NC(=O)Cc1cccc2ccccc12
InChIKey: YDBPIRPSGIJXSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 309.32, ALogP 2.53, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)c1cnccc1NC(=O)Cc1cccc2ccccc12
InChIKey: SXKHEFOJRJSMLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 68.29, QED 0.75