lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: COPVLLMAPYJNNI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 388.41, ALogP 3.52, HBA 4, HBD 2, PSA 74.6, QED 0.84
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: SKVGYSCPLWDVIQ-FTJBHMTQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.59, ALogP 4.53, HBA 4, HBD 1, PSA 73.2, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: VERZXIJVGYAQGS-RTWAWAEBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 436.6, ALogP 2.48, HBA 5, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): CC(C)(CNC(=O)C1CCCNC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: CHTNTQXCPKENQE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.59, ALogP 2.92, HBA 5, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CC(C)(CNC(=O)C1COCCN1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: ROIVJLDUTCTDKQ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.56, ALogP 1.91, HBA 6, HBD 2, PSA 100.1, QED 0.66
Compound (SMILES): COc1ccc(-c2coc3cc4oc(=O)cc(-c5ccccc5)c4cc23)cc1F
InChIKey: XICOFRVOBQTUQL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.45, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): O=C(c1ccsc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: KWDRCVJZNGJVMU-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.52, ALogP 4.27, HBA 3, HBD 0, PSA 23.55, QED 0.82
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), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: KGFDNQQQBPWRCG-DZGCQCFKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 447.5, ALogP 4.83, HBA 4, HBD 1, PSA 76.37, QED 0.61
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cat B in HepG2 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 433.79, ALogP 3.45, HBA 4, HBD 2, PSA 106.69, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIKey: WNFIMLNJZQTRHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 457.81, ALogP 3.18, HBA 4, HBD 2, PSA 106.69, QED 0.67
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: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
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: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 541.65, ALogP 6.01, HBA 5, HBD 2, PSA 84.08, QED 0.24
Compound (SMILES): O=C(O)C1=Cc2cc(OC(F)(F)F)ccc2OC1C(F)(F)F
InChIKey: CSOISVJKLBMNCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 328.16, ALogP 3.38, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): COc1nc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)ccc1C(F)(F)F
InChIKey: COKOGXCQUPTSMY-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 > 6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 567.54, ALogP 5.65, HBA 8, HBD 1, PSA 79.3, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5)CC3)cccc2n1
InChIKey: VFFOKQFHFJASRW-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 = 251.19 nM (pChEMBL 6.599999904632568)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtration assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 414.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: DLTKQMNGTNFZKJ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.57, ALogP 5.38, HBA 2, HBD 2, PSA 34.94, QED 0.38
Compound (SMILES): C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3O)CC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: JOKXVWKMOFSIHU-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.57, ALogP 5.08, HBA 3, HBD 3, PSA 55.17, QED 0.34
Compound (SMILES): CC1(C)COC(CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)(c2ccc(F)cc2)OC1
InChIKey: KGQQZJWWWKYPSC-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 519.66, ALogP 6, HBA 5, HBD 1, PSA 51.16, QED 0.4
Compound (SMILES): OC1CN(Cc2cccc(-c3ccccc3)c2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: FYYPECHDWYQIST-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 435.57, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2CC(N)=O)cc1)C(F)(F)F
InChIKey: YVBOUXSVKPCZRJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 387.38, ALogP 2.32, HBA 4, HBD 2, PSA 97.46, QED 0.82
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: LUUQOLRTSMOAEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.22, ALogP 4.6, HBA 3, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(Br)cc2Cl)cc1)C(F)(F)F
InChIKey: XLJKLGDOKVSGFH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 443.67, ALogP 4.71, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@H]3CN(C)C[C@@H]3NS(=O)(=O)C(C)C)cc2)c1
InChIKey: DTOUSFKTRLCGIO-YADHBBJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.56, ALogP 3.04, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): CC(=O)c1cccc(-c2ccc([C@H]3CN(C)C[C@@H]3NS(=O)(=O)C(C)C)cc2)c1
InChIKey: XASZFPDUJYFCOJ-YADHBBJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.54, ALogP 3.28, HBA 4, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CC(C)(CNC(=O)c1ccco1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: GVOVTRIALVWKIK-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 455.51, ALogP 3.83, HBA 5, HBD 1, PSA 91.98, QED 0.61
Compound (SMILES): CC(C)(CNC(=O)c1ccoc1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: YSNROTHUHBZNDE-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.51, ALogP 3.83, HBA 5, HBD 1, PSA 91.98, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: IBCFVGVAMLZBIX-DZGCQCFKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 508.41, ALogP 5.45, HBA 4, HBD 1, PSA 76.37, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(C#N)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: UZGOIKLVDRHFFW-WMLDXEAASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 454.52, ALogP 4.56, HBA 5, HBD 1, PSA 100.16, QED 0.61
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: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
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: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.58, ALogP 4.8, HBA 5, HBD 1, PSA 69.56, QED 0.29
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIKey: CPBJIOBSLMOXCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.84, ALogP 3.21, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(O)C1=Cc2cc(C(F)(F)F)ccc2OC1C(F)(F)F
InChIKey: JDAUSBADDDDUKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 312.17, ALogP 3.5, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): Cc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: JOBQMBHNCXPGBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.19, ALogP 3.68, HBA 3, HBD 1, PSA 55.76, QED 0.83
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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), 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 = 90 nM (pChEMBL 7.050000190734863)
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: 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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.55, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5C)CC3)cccc2n1
InChIKey: PDLXDQOODGXTSQ-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.58, ALogP 4.13, HBA 4, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): C[n+]1c2ccccc2c(Nc2ccccc2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: YXDBRGKGCIWLRP-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.41, ALogP 5.04, HBA 1, HBD 2, PSA 31.7, QED 0.44
Compound (SMILES): CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O.[Cl-]
InChIKey: WVPCEQDWJHUGPJ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.56, ALogP 5.59, HBA 3, HBD 3, PSA 55.17, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2C(O)C1
InChIKey: QFASDCSWFAYCSH-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 430.55, ALogP 3.82, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): OC1CN(C2CCC3(CC2)OCCO3)CCc2cc(OCc3ccccc3)ccc21
InChIKey: GFHXCYICQJUPOX-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 409.53, ALogP 3.84, HBA 5, HBD 1, PSA 51.16, QED 0.83
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(C#N)cc2Cl)cc1)C(F)(F)F
InChIKey: UMQOWWADXICFNS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.78, ALogP 3.81, HBA 4, HBD 1, PSA 78.16, QED 0.87
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(F)(F)F
InChIKey: OYMRQWMCPFIIRM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 409.77, ALogP 3.85, HBA 5, HBD 1, PSA 97.51, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: NEXVKNHJGXACAF-UXHICEINSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.5, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)(CNC(=O)n1cccc1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: KSZRMQOUHDNLBY-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.53, ALogP 3.87, HBA 5, HBD 1, PSA 83.77, QED 0.63
Compound (SMILES): CC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: QTMFRCRPLSELGE-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.48, ALogP 2.94, HBA 4, HBD 1, PSA 78.84, QED 0.83
Compound (SMILES): CC(C)(CNC(=O)c1cc2ccccc2o1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: PDKNEQOYWGQIFI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.57, ALogP 4.98, HBA 5, HBD 1, PSA 91.98, QED 0.4
Compound (SMILES): CC(C)(CNC(=O)c1cscn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DBNPCPDXYFIRGT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 472.57, ALogP 3.69, HBA 6, HBD 1, PSA 91.73, QED 0.59
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCNCC1.Cl
InChIKey: HJQBEBJKYGEVNO-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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 302.2, ALogP 3.18, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOc1ccccc1C(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: OOLRDYUDZYBWFI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 392.54, ALogP 4.6, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: KQSBDHSJXORWPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.91, ALogP 3.85, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JRKWHQVHPFPWID-PQVVKJAFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 517.59, ALogP 4.37, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCCO[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SQAGKRMXWWHHJT-QUKDMSEQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 after 30 mins by gamma counter
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 531.62, ALogP 4.76, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(S(C)(=O)=O)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: PTDPPPFHKGSTHD-GOEBONIOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 507.61, ALogP 4.09, HBA 6, HBD 1, PSA 110.51, QED 0.54
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n([C@@H](CF)c4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIKey: TYICFEDVTALVHL-KUHUBIRLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at prostanoid TP receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.95, ALogP 5.29, HBA 4, HBD 1, PSA 76.37, QED 0.52
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)OC)sc3c2)nn1)C(F)(F)F
InChIKey: DYXRPCJFAUISEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.49, ALogP 5.15, HBA 7, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)[nH]n2)cc1
InChIKey: KRPKVOMRVTUCRW-CIAFOILYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.87, HBA 6, HBD 2, PSA 97.83, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: LOSZQFIZOBGHFJ-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.34, ALogP 1.83, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(F)cc32)cc1
InChIKey: KMGMAKBIUOPNMF-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 318.33, ALogP 1.97, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: MFKVVDPEUVEDLW-NTUHNPAUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02768
Assay: Inhibition of COX-2 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs in by HPLC presence of calcium ionophore A23188 and lipopolysaccharide
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 334.78, ALogP 2.48, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COCCCNC(=O)COc1ccc2[nH]c(=O)c(-c3ccc(F)cc3F)c(CCc3ccccc3)c2c1
InChIKey: KYJQFDVGXFGBEN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.55, ALogP 4.79, HBA 4, HBD 2, PSA 80.42, QED 0.29
Compound (SMILES): Cn1c(=O)c(S(C)(=O)=O)c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: ITSVEPYKZBRQEK-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 573.5, ALogP 4.73, HBA 6, HBD 1, PSA 94.47, QED 0.31
Compound (SMILES): CCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: AEIGTKUKBWYPFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 370.25, ALogP 4.33, HBA 3, HBD 1, PSA 55.76, QED 0.8
Compound (SMILES): COc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: PBGRARHEVYPEOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.19, ALogP 3.39, HBA 4, HBD 1, PSA 64.99, QED 0.84
Compound (SMILES): CCc1cc(OC(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: DNSZVRYSOQVHKS-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.22, ALogP 3.94, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1
InChIKey: OQPNFPCQMIHCJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 313.38, ALogP 3.3, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HUWDXCSRDAPMOC-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.5, ALogP 5.54, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: RMKJRBWZKAQVNJ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 526.61, ALogP 5.46, HBA 7, HBD 2, PSA 77.41, QED 0.46
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: GXIILLSKJUTIOQ-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 416.4, ALogP 4.58, HBA 4, HBD 1, PSA 61.46, QED 0.66
Compound (SMILES): O=C1OC2(CCN(c3nc4ccccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: KCXFGPNQDBKDQK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 348.41, ALogP 3.56, HBA 4, HBD 1, PSA 61.46, QED 0.77
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5[nH]c(=O)ccc45)CC3)cccc2n1
InChIKey: UDWKRMGZWDOVJB-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.51, ALogP 3.75, HBA 4, HBD 1, PSA 52.23, QED 0.57
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: SITWRYHARVINLW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 3.76, HBA 5, HBD 0, PSA 41.37, QED 0.51
Compound (SMILES): C[n+]1c2ccccc2c(Nc2cccnc2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: VSYJZDNZPNIIPS-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.4, ALogP 4.44, HBA 2, HBD 2, PSA 44.59, QED 0.47
Compound (SMILES): CCN(CC)CCCNc1c2ccc(Cl)cc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: JSRFCJVMOFJBAQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.96, ALogP 5.1, HBA 2, HBD 2, PSA 34.94, QED 0.34
Compound (SMILES): OC1CN(C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: UVDMQAIODUGIPH-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 431.53, ALogP 4.27, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCc3cc(OCc4ccccc4)ccc3C(O)C2)CC1
InChIKey: NTNDZKMDIGCVDQ-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 456.59, ALogP 4.46, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2Cl)cc1)C(F)(F)F
InChIKey: ZRLKRSYZYKQTQB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.88, ALogP 5.48, HBA 4, HBD 1, PSA 78.16, QED 0.55
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(-c3ccncc3)cc2Cl)cc1)C(F)(F)F
InChIKey: HZEKGMMEFHASKT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.86, ALogP 5, HBA 4, HBD 1, PSA 67.26, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2)cc1
InChIKey: MLSAGGODNSGYLO-MOPGFXCFSA-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 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 359.5, ALogP 2.47, HBA 4, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2F)cc1
InChIKey: HPWMKYFRFGYUQL-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human hERG
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.49, ALogP 2.61, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CC(C)(CNC(=O)CC(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: MMCFFZBMJHBWGM-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 471.48, ALogP 3.88, HBA 4, HBD 1, PSA 78.84, QED 0.65
Compound (SMILES): CNC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: HSWJTAXQAMICQP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.49, ALogP 2.74, HBA 4, HBD 2, PSA 90.87, QED 0.78
Compound (SMILES): CC(C)(CNC(=O)c1cocn1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DRXGOOIWTDGVHF-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.5, ALogP 3.23, HBA 6, HBD 1, PSA 104.87, QED 0.61
Compound (SMILES): Cn1cnc(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)c1
InChIKey: JPZVPWVQRYHHBM-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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 469.54, ALogP 2.97, HBA 6, HBD 1, PSA 96.66, QED 0.6