lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)c1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12
InChIKey: WYNOLTYCXPPBAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 RF integrase after 50 mins by strand transfer scintillation proximity assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.41, ALogP 2.82, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): CCc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIKey: HNJOKNBVVXSFPS-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.98, ALogP 3.87, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): CC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIKey: BAXUYIMBZSDPGM-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 448.03, ALogP 4.6, HBA 5, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): N[C@@H](Cc1cnnn1[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: FJZVCFPYOULKEI-RYUDHWBXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity at mGluR2 expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 10 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 0.1, HBA 6, HBD 3, PSA 131.33, QED 0.66
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1ccccc1OC
InChIKey: PEFJZVHDLAHYLA-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 = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 565.43, ALogP 8.19, HBA 3, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cn[nH]c2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: CGAOFGCVDRGRSC-VABKMULXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 501.53, ALogP 5.03, HBA 4, HBD 3, PSA 93.6, QED 0.34
Compound (SMILES): CCOc1cc(=O)c(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)O)coc1=O
InChIKey: SKJXNQRZYGWNQO-MQDFFIGUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.35, ALogP 1.06, HBA 9, HBD 3, PSA 160.57, QED 0.32
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3ccccn3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: HOXPUQHYOVYAGJ-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 517.63, ALogP 5.81, HBA 4, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
InChIKey: VMZUTJCNQWMAGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.86, ALogP 4.2, HBA 5, HBD 0, PSA 43.07, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(-c2ccccc2)c1
InChIKey: YGGGYTWHMMPYBR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.48, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(-c2ccccc2)[nH]1
InChIKey: PUTGVWXLMZPEQQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.46, ALogP 4.56, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3N2)cc1
InChIKey: ZMFMOZDOVZHYCT-GNHJQAFXSA-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 474.53, ALogP 5.25, HBA 5, HBD 2, PSA 68.18, QED 0.64
Compound (SMILES): CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3N2)cc1
InChIKey: ZJNIQQWQHALFCC-HKNBKANMSA-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 472.56, ALogP 5.8, HBA 4, HBD 2, PSA 58.95, QED 0.59
Compound (SMILES): Clc1ccc(N2CCN(CCOCc3ccccc3)CC2)c(Cl)c1
InChIKey: ASUUYVGZXHIQJW-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 365.3, ALogP 4.33, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(CCCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: PFUAWQGDUFOVII-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.3, ALogP 4.06, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C(CNCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: VEEAVRZUFBNPAA-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 379.29, ALogP 2.83, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Br)cc1
InChIKey: NDMGCXUZFQYMLE-UHFFFAOYSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.73, ALogP 3.86, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=S1(=O)CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: KPYNDOUSXOTDQD-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 586.56, ALogP 4.49, HBA 8, HBD 1, PSA 91.32, QED 0.45
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: DNUVXHWRVVZLEF-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 575.66, ALogP 4.48, HBA 8, HBD 1, PSA 94.56, QED 0.46
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1cccnc1F
InChIKey: CNYKUAFQJSOJSD-NJDVURJYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.39, ALogP 5.05, HBA 5, HBD 1, PSA 80.34, QED 0.45
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: PCHSBHFUNRPEPB-HNSKJHPRSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.42, ALogP 5.63, HBA 3, HBD 1, PSA 58.22, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c1
InChIKey: UKXJAMQXIPOPOZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 4.26, HBA 5, HBD 0, PSA 43.06, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc1
InChIKey: CTBMHSZKHXZDPB-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.51, ALogP 4.26, HBA 5, HBD 0, PSA 43.06, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)C(c2ccccc2)NC12C(=O)Nc1ccccc12
InChIKey: KEKTVADTRWDTIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 534.59, ALogP 5.54, HBA 5, HBD 2, PSA 76.66, QED 0.36
Compound (SMILES): CCN(CC)CCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: OXXBZZURMWFYLR-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.54, ALogP 4.83, HBA 2, HBD 2, PSA 34.94, QED 0.34
Compound (SMILES): C[n+]1c2ccccc2c(Nc2ccc(N3CCCCC3)cc2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: KKTYQIZMCZOJPP-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 407.54, ALogP 6.03, HBA 2, HBD 2, PSA 34.94, QED 0.36
Compound (SMILES): CSc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CNCC5)c(=O)c2)cc1
InChIKey: RNRYYZPHSMBCQQ-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 401.54, ALogP 4.36, HBA 5, HBD 1, PSA 38.96, QED 0.52
Compound (SMILES): CN1CCc2c(n(C)c3cc(-n4ccc(-c5ccc(Cl)cc5Cl)cc4=O)ccc23)C1
InChIKey: IAKXUOVEAACEQN-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.36, ALogP 5.29, HBA 4, HBD 0, PSA 30.17, QED 0.43
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XUPGVSNPRBPZJE-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.89, ALogP 2.91, HBA 7, HBD 3, PSA 108.84, QED 0.57
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccoc4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XUTYXKFECFAGBW-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.89, ALogP 2.91, HBA 7, HBD 3, PSA 108.84, QED 0.57
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CC3CC2CO3)c1
InChIKey: RGLFFOVIUUFFFB-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 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 442.52, ALogP 3.24, HBA 7, HBD 0, PSA 61.52, QED 0.44
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCNCC2)c1
InChIKey: QQZPUNRRFIGWLK-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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 429.52, ALogP 2.67, HBA 7, HBD 1, PSA 64.32, QED 0.49
Compound (SMILES): Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN
InChIKey: GXWTUBXFAHMHIY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 mins before menthol challenge measured after 5 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 280.37, ALogP 3.56, HBA 2, HBD 2, PSA 51.04, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCc3cc(O)ccc3C(O)C2)CC1
InChIKey: XZQGWQIWLXSEBC-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 366.46, ALogP 2.59, HBA 4, HBD 2, PSA 64.01, QED 0.86
Compound (SMILES): Oc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3ccccc3)CC1)CC2O
InChIKey: GUYOIYKANZNIKE-RYKNDIGVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells assessed as inhibition of (S)-glutamate/glycine-stimulated excitotoxicity treated 30 mins before (S)-glutamate/glycine challenge measured after 4 hrs by LDH release assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.46, ALogP 4.01, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F
InChIKey: HEYYMMKRFXWVJQ-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 364.77, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.9
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: KSIDACILJMPROB-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 344.35, ALogP 3.6, HBA 3, HBD 1, PSA 54.37, QED 0.93
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1)C(F)(F)F
InChIKey: PBTLIUUMEYQLCW-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 364.77, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.9
Compound (SMILES): COc1ccc(Cc2cn(-c3ccc(O)cc3)nn2)cc1
InChIKey: WIEDRLBVVJIVFL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 281.31, ALogP 2.57, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): COc1ccc(Cc2cn(-c3ccc(O)cc3)nn2)cc1OC
InChIKey: WROHMIVHYWMDPK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 311.34, ALogP 2.58, HBA 6, HBD 1, PSA 69.4, QED 0.78
Compound (SMILES): Cc1cc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(C)o1
InChIKey: OYNHLWUVQYFACV-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.52, ALogP 3.67, HBA 5, HBD 1, PSA 91.98, QED 0.59
Compound (SMILES): Cc1c(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)oc2ccccc12
InChIKey: SZPSDDNGQCAFAW-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 473.55, ALogP 4.52, HBA 5, HBD 1, PSA 91.98, QED 0.42
Compound (SMILES): O=C(CCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccc(F)cc1
InChIKey: WMRVXDMDVMZLLT-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.5, ALogP 4.2, HBA 4, HBD 1, PSA 78.84, QED 0.63
Compound (SMILES): NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: LOFYJUOVSYQZMU-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 315.4, ALogP 1.99, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): CC(C)(CNC(=O)C1CCCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: IWAGYADOEPALTO-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 473.57, ALogP 3.49, HBA 5, HBD 1, PSA 88.07, QED 0.69
Compound (SMILES): CC(C)(CNC(=O)CC1CCCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: UJNLDKMQRWCJGL-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.6, ALogP 3.88, HBA 5, HBD 1, PSA 88.07, QED 0.64
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc(I)cc3)CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: UGQARFBUXNEOBH-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.3, ALogP 3.66, HBA 4, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc(I)cc2)CCNCC1
InChIKey: WHVLBSZWHJFUTO-UHFFFAOYSA-N
Target: 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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 466.28, ALogP 3.56, HBA 5, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): CNC(=O)C(=O)C(C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl
InChIKey: IKTYGNJRDVXHJL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 443.81, ALogP 2.77, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)N(C)C
InChIKey: LWCKGFHIVSAQMU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.84, ALogP 3.11, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NS(=O)(=O)CC/C=C/Cc2[nH]c3ccc(Cl)cc3c2CNC1=O
InChIKey: YHAJMOOWNAXMFS-IMPJHMHKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 563.16, ALogP 4.34, HBA 4, HBD 4, PSA 120.16, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(C(C)(C)O)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: HRCYBLDNHQXOQI-ZZEHVWSGSA-N
Target: Sialidase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWR8
Assay: Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.39, ALogP -2.54, HBA 10, HBD 6, PSA 187.26, QED 0.28
Compound (SMILES): [N-]=[N+]=NCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: OLOYDWMIOMMPCV-NCJYIMSCSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of NEU2 (unknown origin) using Neu5Acalpha2-6GalbetapNP as substrate incubated for 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 332.27, ALogP -2.78, HBA 8, HBD 6, PSA 205.31, QED 0.16
Compound (SMILES): CN(O)C(=O)c1cc2c(CCCN3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: XLPCZIBBSFMJSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 RF integrase after 50 mins by strand transfer scintillation proximity assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 426.49, ALogP 2.95, HBA 6, HBD 1, PSA 70.83, QED 0.46
Compound (SMILES): CN(O)C(=O)c1cc2c(CCCO)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: AKMITHUEAOSUAJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 RF integrase after 50 mins by strand transfer scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.39, ALogP 2.61, HBA 5, HBD 2, PSA 78.59, QED 0.53
Compound (SMILES): CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIKey: WBBYBFVZVFEOLK-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.01, ALogP 4.43, HBA 5, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4)CC3)C2)cs1
InChIKey: MGWLEIOWCHHXGB-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.56, ALogP 3.77, HBA 5, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C)ccc1OC
InChIKey: UAWNEPYRVGRNHS-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 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 579.46, ALogP 8.5, HBA 3, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: YSFPFQRJXYPAHT-LPYMAVHISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.7, HBA 4, HBD 3, PSA 90.37, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)c1
InChIKey: TYWODBAOGMISNZ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.93, ALogP 2.78, HBA 5, HBD 1, PSA 107.5, QED 0.74
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3cccnc3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: XDSPDXZCQDPZCX-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 517.63, ALogP 5.81, HBA 4, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): O=C(c1ccccc1N1CCCn2c(ccc2-c2ccccc2)C1=O)N1CCCCC1
InChIKey: LOYOAJAXYBWHHK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.52, ALogP 4.83, HBA 3, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): O=C(c1ccccc1N1CCn2c(ccc2-c2ccccc2)C1=O)N1CCCCC1
InChIKey: DBFZOARSYXNQHS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.49, ALogP 4.44, HBA 3, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F
InChIKey: IOKIAXQCMSCAQK-CUVMEAOPSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.46, ALogP 4.84, HBA 5, HBD 2, PSA 72.09, QED 0.73
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1cccnc1)C[C@@H]2C(F)(F)F
InChIKey: VBKRXAWTMUAUFL-RJDNYWAMSA-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 445.49, ALogP 4.64, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): CN(CC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1)Cc1ccncc1
InChIKey: KGONGDWVMJGBMU-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.32, ALogP 3.17, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: AYEDEXXTWFFYKY-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.36, ALogP 4.58, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CNC(=O)c1csc2cc(Oc3ccnc4cc(C5=NCCN5C)sc34)ccc12
InChIKey: CDHZKYJMFPYMBV-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 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 422.54, ALogP 4.35, HBA 7, HBD 1, PSA 66.82, QED 0.53
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-FMIVXFBMSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NC1CCCC1
InChIKey: YKINZQJOQFMNPU-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Cbz-Lys(TFAc)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.48, ALogP 2.39, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCNCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: DHTPCPXEBHJGGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 537.51, ALogP 4.67, HBA 7, HBD 2, PSA 69.21, QED 0.47
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: NACDTTPBPBGLSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.46, ALogP 5.78, HBA 6, HBD 1, PSA 66.83, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VBXZFCCNNSNIRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), 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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 577.63, ALogP 3.33, HBA 9, HBD 1, PSA 103.79, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccn2)CC3)cc1
InChIKey: KTLSTXOTTQMHEI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: 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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.38, ALogP 3.63, HBA 6, HBD 1, PSA 66.83, QED 0.74
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccn1
InChIKey: GUXLIRBXKZUWHG-UWELNFAVSA-N
Target: 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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.4, ALogP 5.03, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)CN1c1cccc(F)n1
InChIKey: CZTLAQBTSSYVJP-NJDVURJYSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.39, ALogP 5.17, HBA 4, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: QRTGPFAZBNJTEU-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 402.47, ALogP 4.09, HBA 5, HBD 0, PSA 43.06, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: GGNBDYSJSRLCAB-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.93, ALogP 4.6, HBA 5, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C(c2ccccc2)NC12C(=O)Nc1ccccc12
InChIKey: BGGPCEJFXRSBSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 516.6, ALogP 5.4, HBA 5, HBD 2, PSA 76.66, QED 0.38
Compound (SMILES): COc1cc(Cl)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CNCC4)c(=O)c1
InChIKey: SYZYDHWXXSUGKA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.91, ALogP 4.3, HBA 5, HBD 1, PSA 48.19, QED 0.54
Compound (SMILES): COc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CNCC5)c(=O)c2)c(C)c1
InChIKey: WRLNIDQDPQYFNC-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.49, ALogP 3.96, HBA 5, HBD 1, PSA 48.19, QED 0.57
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4cccs4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QEZNJYBEBGCNCB-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.96, ALogP 3.38, HBA 7, HBD 3, PSA 95.7, QED 0.56
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FBXUVXMFIUMXAW-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 assessed as inhibition of methyl-alpha-D-glucopyranoside uptake by cell based assay
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 446.96, ALogP 3.38, HBA 7, HBD 3, PSA 95.7, QED 0.56
Compound (SMILES): CCOC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: DWBJTMILCRPGBU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells assessed as inhibition of menthol-induced 45calcium influx treated 5 mins before menthol challenge measured after 5 mins
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 338.41, ALogP 4.04, HBA 3, HBD 2, PSA 63.35, QED 0.68
Compound (SMILES): Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc2cccs2)c1
InChIKey: LCQJRANJHOEQFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of TRPM8 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.54, ALogP 4.63, HBA 4, HBD 1, PSA 55.56, QED 0.58
Compound (SMILES): Oc1ccc2c(c1)CCN([C@H]1CC[C@H](c3ccccc3)CC1)CC2O
InChIKey: GUYOIYKANZNIKE-NRCGHCQOSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.46, ALogP 4.01, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): O=C(CCCN1CCc2cc(O)ccc2C(O)C1)c1ccc(F)cc1
InChIKey: LEBXQVNFNPRKSC-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 343.4, ALogP 3.09, HBA 4, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc1
InChIKey: OJSGXLSONZGABF-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 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.35, ALogP 3.3, HBA 4, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)C(F)(F)F
InChIKey: JKJZGYCRJXNWCU-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 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.32, ALogP 3.43, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F
InChIKey: AZFKXBDELQNCEH-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 375.32, ALogP 3.2, HBA 5, HBD 1, PSA 97.51, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIKey: RFQLQHFUQMZUSO-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.61, ALogP 2.45, HBA 5, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): Cc1nc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(C)o1
InChIKey: NQCDBLMPXRGTLC-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 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 438.51, ALogP 3.07, HBA 6, HBD 1, PSA 104.87, QED 0.59
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)C1=CCOC=C1
InChIKey: OQJBASWEXANAEV-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 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 423.49, ALogP 2.62, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): O=C(NCCCN(c1ccccc1)c1nsc2ccccc12)c1ccc(F)cc1
InChIKey: IOZOIWATEOTHJD-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 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 405.5, ALogP 5.39, HBA 4, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): O=C(NCCCN(c1ccccc1)c1csc2ccccc12)c1ccc(F)cc1
InChIKey: HDWFRQCSEVKURZ-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 404.51, ALogP 6, HBA 3, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CC(C)(CNC(=O)C1CCOCC1(C)C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: QAEOUQFGAJVUDB-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 501.62, ALogP 3.99, HBA 5, HBD 1, PSA 88.07, QED 0.65
Compound (SMILES): CC(C)(CNC(=O)C1(C#N)CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: DRZGUYAHIWXYDK-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498.58, ALogP 3.24, HBA 6, HBD 1, PSA 111.86, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc(I)cc2)CCNCC1
InChIKey: CJZABXVCLKCYJQ-UHFFFAOYSA-N
Target: 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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 490.17, ALogP 4.96, HBA 3, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc4ccccc4c3)CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: RXXYPRWTIBZASG-UHFFFAOYSA-N
Target: 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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 375.47, ALogP 4.21, HBA 4, HBD 1, PSA 47.56, QED 0.68