lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: FVNIYBXNZMVDAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: 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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.47, ALogP 2.89, HBA 7, HBD 2, PSA 114.1, QED 0.61
Compound (SMILES): NC(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: LOAYGWDGCQXPQT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: 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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.42, ALogP 3.34, HBA 6, HBD 2, PSA 97.03, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]c([C@H]3CC[C@]4(CC3)CN(c3ccccn3)C(=O)O4)nc2c1
InChIKey: IKTHKTKJDNSGAQ-WEHONNDLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.42, ALogP 3.88, HBA 5, HBD 1, PSA 94.9, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: NIAQGSGCZRZBSG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 453.37, ALogP 5.26, HBA 5, HBD 0, PSA 43.06, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: VZZOFPBEHXCBGP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.93, ALogP 5.62, HBA 5, HBD 0, PSA 43.06, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C(c2ccccc2)NC12C(=O)Nc1ccc(Cl)cc12
InChIKey: GYHHALPUXKNWQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 551.04, ALogP 6.06, HBA 5, HBD 2, PSA 76.66, QED 0.32
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CCNC3
InChIKey: NISSGJHPJFKJDG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.54, HBA 4, HBD 2, PSA 59.05, QED 0.58
Compound (SMILES): COc1cc(C(=O)c2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c(Br)c1OC
InChIKey: GXRNTNZGKHIUAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTB1B using pNPP as substrate after 3 mins
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 696.81, ALogP 6.76, HBA 5, HBD 0, PSA 53.99, QED 0.25
Compound (SMILES): OC1CN(CCCSc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: CYABDBONZXVBIX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.59, ALogP 5.34, HBA 4, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): O=S(=O)(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccccc1
InChIKey: RXYNBVIFAUSQCS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.59, ALogP 4.02, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: WDMJNZFTFJQXQP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 372.41, ALogP 4.41, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2C2CC2)cc1)C(F)(F)F
InChIKey: OXRBPNUVVBGCFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 370.39, ALogP 4.17, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: FFFIWEDFTFFMFB-FTJBHMTQSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 513.69, ALogP 4.03, HBA 5, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: REGUERJRSDGZIQ-RTWAWAEBSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.52, ALogP 2.95, HBA 4, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): O=S1(=O)N=C(N(CCCNS(=O)(=O)c2ccccc2)c2ccccc2)c2ccccc21
InChIKey: BLOOKBLITNFKTN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455.56, ALogP 3.01, HBA 5, HBD 1, PSA 95.91, QED 0.55
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccccc1
InChIKey: ZWPFGVJPFFFUJB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.52, ALogP 3.85, HBA 4, HBD 2, PSA 90.87, QED 0.58
Compound (SMILES): CC(C)(CNC(=O)c1ccc(F)cc1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: GGRACINNLJIXHO-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.55, ALogP 4.24, HBA 4, HBD 1, PSA 78.84, QED 0.59
Compound (SMILES): CC(CNC(=O)c1ccc(F)cc1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: BQLSKUIYJLSZDB-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 451.52, ALogP 3.85, HBA 4, HBD 1, PSA 78.84, QED 0.62
Compound (SMILES): CC(C)(CNC(=O)C1CCCCN1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: VKHOHKDBKMJNHL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.59, ALogP 3.07, HBA 5, HBD 2, PSA 90.87, QED 0.67
Compound (SMILES): CN1CCCCC1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: VADPIXJEWZFGMG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel expressed in CHO K1 cells
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.61, ALogP 3.41, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): CN1CCC(C(=O)OCc2ccc3ccccc3c2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: SKRPPPYRRGXEKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 428.36, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): c1ccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)cc1
InChIKey: LRCFRJREBUCJCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 372.43, ALogP 3.6, HBA 6, HBD 2, PSA 78.96, QED 0.57
Compound (SMILES): Fc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: XRLXHWWKOVHLBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 390.42, ALogP 3.74, HBA 6, HBD 2, PSA 78.96, QED 0.55
Compound (SMILES): Clc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: UAKYYEQJRKJUBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.77, ALogP 5.25, HBA 3, HBD 1, PSA 38.06, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NC(=O)CCCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O
InChIKey: DBBFDZWRBVYFMN-AHKZPQOWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 529.13, ALogP 5.15, HBA 3, HBD 4, PSA 103.09, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CCN(Cc3cccc(Cl)c3)CC2)CC1
InChIKey: RTOVDRRASKFSTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.94, ALogP 4.86, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1
InChIKey: BOXHESMXGWQKOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.52, ALogP 4.51, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1nc(C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2)cs1
InChIKey: PXZBMRRYQSNJHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.53, ALogP 3.97, HBA 4, HBD 0, PSA 36.44, 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)C2)C[C@@H]1O
InChIKey: IIHHEHBOPFOTGB-MNAPGUCWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.51, ALogP 2.93, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(Cl)c(Cl)c1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: RISLJJMLXCMMAD-GXTWGEPZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 498.4, ALogP 5.99, HBA 4, HBD 1, PSA 76.37, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1F)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: XBOZNJBPJVTREM-QWHCGFSZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 481.95, ALogP 5.48, HBA 4, HBD 1, PSA 76.37, QED 0.52
Compound (SMILES): CCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIKey: CXSZESCYZCMLKL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 593.49, ALogP 8.75, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: UPCGYFVYJJCJTE-URORMMCBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.64, ALogP 5.23, HBA 5, HBD 2, PSA 99.06, QED 0.36
Compound (SMILES): CC(Nc1nc2cc[nH]c(=O)c2cc1-c1ccccn1)C(C)(C)C
InChIKey: CTIOFGTUACTKHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.41, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(Nc1nc2cc[nH]c(=O)c2cc1-c1nc(-c2ccccc2)no1)C(C)(C)C
InChIKey: VPKHSUDBZGYCSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 389.46, ALogP 4.49, HBA 6, HBD 2, PSA 96.7, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(-c2ccccc2)n[nH]1
InChIKey: BDZRXAQWEHDNHX-WOJGMQOQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.33, ALogP 2.55, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1
InChIKey: PYMNZVPHYKGZHD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.92, ALogP 2.17, HBA 6, HBD 1, PSA 120.39, QED 0.73
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1
InChIKey: PUWNHUKCXUUPPH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.47, ALogP 2.54, HBA 6, HBD 1, PSA 120.39, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: GCKQYKWLPYTZFX-HXUWFJFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.63, ALogP 5.69, HBA 5, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: GCKQYKWLPYTZFX-FQEVSTJZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 509.63, ALogP 5.69, HBA 5, HBD 2, PSA 84.08, QED 0.27
Compound (SMILES): CS(=O)(=O)c1c(-c2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: UXXRRLRAKARNBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.42, ALogP 4.6, HBA 5, HBD 2, PSA 105.33, QED 0.36
Compound (SMILES): CC(C)CCc1c(-c2nccs2)c(=O)[nH]c2ccc(OCC(=O)NC(C)(C)c3ccccc3)cc12
InChIKey: SKEXHBJQDVIRIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 489.64, ALogP 5.67, HBA 5, HBD 2, PSA 84.08, QED 0.32
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1NCC[C@@H]2C(F)(F)F
InChIKey: ZRVBJXLSYBBOGL-HSVOFOGUSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 3.5, HBA 4, HBD 2, PSA 58.95, QED 0.84
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)CC2
InChIKey: AXGLSWIKMWWPBI-SXYIGIQMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at CaSR expressed in CHO cells assessed as [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.5, ALogP 4.14, HBA 4, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): O=C(COCc1cnccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: XIIZBVWBCHHNQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.26, ALogP 2.65, HBA 5, HBD 0, PSA 58.56, QED 0.8
Compound (SMILES): O=C(COCc1ccncn1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: HZQBESXNBCILDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.26, ALogP 2.65, HBA 5, HBD 0, PSA 58.56, QED 0.8
Compound (SMILES): CC(=O)c1c(OCCC23CC4CC(CC(C4)C2)C3)ccc2ccc(=O)oc12
InChIKey: GVEYQOCXIYBZSF-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 366.46, ALogP 4.98, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(CSc3ncnc4[nH]cnc34)cc2)c1
InChIKey: SJFGHDAXEHNGOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 421.48, ALogP 3.91, HBA 7, HBD 2, PSA 102.02, QED 0.34
Compound (SMILES): O=C(COc1cccc(NC(=O)c2cccnc2)c1)Nc1ccc(Br)cc1
InChIKey: BEUBFRXHWOSXHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.27, ALogP 4.11, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)Cc1cccs1
InChIKey: SDXSOQIFFNIAGF-CUQLSPFUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.38, ALogP 3.11, HBA 4, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): CCC(Nc1ccc(OC)cc1)C(=O)N/N=C(C)/C=C/c1ccccc1
InChIKey: GVKGWIIGOCDFKW-QNGBLFLMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.45, ALogP 4.09, HBA 4, HBD 2, PSA 62.72, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)C3)c1
InChIKey: JWQSRYCSYMQUQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 439.36, ALogP 5.22, HBA 5, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1
InChIKey: DKRCGUPZNPZLJO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.5, ALogP 5.04, HBA 8, HBD 1, PSA 82.96, QED 0.46
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2
InChIKey: FHYNPUQVXIYKSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.57, ALogP 4.77, HBA 7, HBD 1, PSA 88.08, QED 0.53
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncc(C(=O)O)cc1Cl)CC2
InChIKey: XUFDWFZCRYPISY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: 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 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 505.93, ALogP 5.71, HBA 6, HBD 2, PSA 91.24, QED 0.46
Compound (SMILES): COc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(Cl)c1
InChIKey: GVLBQWMWVVSINT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.95, ALogP 4.61, HBA 6, HBD 0, PSA 52.29, QED 0.43
Compound (SMILES): COc1cc(Cl)ccc1-c1ccn(-c2ccc3c(cnn3CCN3CCCC3)c2)c(=O)c1
InChIKey: SIJIJAPOOKAJPV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 448.95, ALogP 4.61, HBA 6, HBD 0, PSA 52.29, QED 0.43
Compound (SMILES): CN1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1
InChIKey: MXFUQWVSPVTIIP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.9, HBA 5, HBD 0, PSA 39.4, QED 0.52
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN(CCO)CC2
InChIKey: YBAXZCUPOJJSKS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 429.52, ALogP 3.26, HBA 6, HBD 1, PSA 59.63, QED 0.51
Compound (SMILES): O=c1c2cc(-c3ccccc3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: AZTUEMJLQCTRMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 424.5, ALogP 4.7, HBA 6, HBD 0, PSA 56.2, QED 0.41
Compound (SMILES): O=c1c2cc(-c3ccc(F)cc3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: ZZLAAUPDEBUMMS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.49, ALogP 4.84, HBA 6, HBD 0, PSA 56.2, QED 0.39
Compound (SMILES): CC1(C)COC(CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)(c2ccc(C(C)(C)C)cc2)OC1
InChIKey: ZLRSPZURKJYEMQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 557.78, ALogP 7.16, HBA 5, HBD 1, PSA 51.16, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: ZWFKXKNYCHBVNE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.44, ALogP 4.59, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F
InChIKey: XLFIQXCYNNMIIY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.34, ALogP 3.16, HBA 4, HBD 1, PSA 78.16, QED 0.92
Compound (SMILES): CCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: OXFGNMCLRIFXSJ-YADHBBJMSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.54, ALogP 3.34, HBA 4, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC(C)N1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: DOWMMZZPMSPEDB-PKTZIBPZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.57, ALogP 3.73, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)NN1CCOCC1
InChIKey: ZHXPVOXXKFTRDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.53, ALogP 1.58, HBA 6, HBD 2, PSA 103.34, QED 0.66
Compound (SMILES): CN1CCN(NC(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)CC1
InChIKey: RPQBRSSGLZHIBK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.57, ALogP 1.49, HBA 6, HBD 2, PSA 97.35, QED 0.64
Compound (SMILES): CC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: JRFGIAHLEJZROR-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.57, ALogP 2.71, HBA 5, HBD 1, PSA 91.31, QED 0.75
Compound (SMILES): CC(C)(CNC(=O)N1CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: SVNABWBEQWVIMP-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.56, ALogP 2.85, HBA 5, HBD 1, PSA 91.31, QED 0.72
Compound (SMILES): CN1CCC(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)CC1
InChIKey: QHMKADJCQCAOJE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.61, ALogP 3.27, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): CN1CCCC(C(=O)NCC(C)(C)CN(C2=NS(=O)(=O)c3cc(F)ccc32)c2ccccc2)C1
InChIKey: XEBXSDWAVPUIKA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.61, ALogP 3.27, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): COCCNc1oc2c(c1-c1cc(OC)c(OC)c(OC)c1)c(=O)oc1c(C)cccc12
InChIKey: UVOGQHDKDVEQPJ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.46, ALogP 4.6, HBA 8, HBD 1, PSA 92.3, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc3c(-c4ccc5c(c4)OCO5)coc3cc2o1
InChIKey: CDNFREJAKMEVKD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.37, ALogP 5.6, HBA 5, HBD 0, PSA 61.81, QED 0.37
Compound (SMILES): Clc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: QWRYNIRYBRCZFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.88, ALogP 4.25, HBA 6, HBD 2, PSA 78.96, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: NGGBFMVANHAJOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.46, ALogP 3.61, HBA 7, HBD 2, PSA 88.19, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3)c2N)c1
InChIKey: GZIULPWSOBNHEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.39, ALogP 2.37, HBA 5, HBD 3, PSA 102.04, QED 0.67
Compound (SMILES): CCNC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3)c2N)c1
InChIKey: WQYKZGIXFCFNLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.42, ALogP 2.76, HBA 5, HBD 3, PSA 102.04, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: KSKQPQJGZKKGHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.49, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccnc1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: VMVVEALWGMZVMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 3.6, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@H](c3ccccc3)C2)C[C@@H]1O
InChIKey: IIHHEHBOPFOTGB-MQGJPIDWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.51, ALogP 2.93, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CCC[C@@H](c3ccccc3)C2)C[C@@H]1O
InChIKey: MMTWWZRCHNIORG-PVSGBFIBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.54, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@H](c1ccccc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: AIULETPMIOZKLN-GOEBONIOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 429.51, ALogP 4.69, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): C[C@@H](c1cccc(Cl)c1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: AVMJTTDTMIDNFP-DZGCQCFKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccc1-c1cc(C(C)C)ccc1OC
InChIKey: MOIQYWAOTUTLFL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 3832 nM (pChEMBL 5.420000076293945)
Descriptors: MW 539.52, ALogP 8.29, HBA 3, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@H](C(=O)N[C@H](C#N)Cc3ccccc3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: JLZPHDGPTVJCOI-URORMMCBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 555.62, ALogP 4.98, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC(Nc1nc2cc[nH]c(=O)c2cc1C(=O)NCCN(C)C)C(C)(C)C
InChIKey: HMPHOYHOCDWJJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 359.47, ALogP 2.06, HBA 5, HBD 3, PSA 90.12, QED 0.73