lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc2ncccc12)Nc1ccsc1-c1nnc[nH]1
InChIKey: MGGUVSLBKUKUGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: HTRF Assay: (1) Assay buffer #1 with 0.0025% Tween and 1 mM DTT was prepared using JNK buffer stock solution.(2) Assay buffer #2 with 0.025% BSA was prepared using the assay buffer #1.(3) Test compound solution preparation: 5× compound solution was prepared using assay buffer #1 with 5% DMSO. The compound solution (10 μl/well) was added to a 384-well plate (Corning, Cat No. 3654).(4) aJNK1, 2 or 3 preparation: aJNK stock (100 μg/ml) at −80° C. was thawed on ice and an aJNK (1.6 ng/ml) solution was prepared using assay buffer #2. The aJNK solution (20 μl/well) was added to the plate and the plate was shaken. The enzyme was incubated with the compound at RT for 10 min.(5) ATP/substrate solution preparation: ATP and substrate stocks were thawed on ice. 2.5×ATP/substrate (e.g., 25 μM or 2.5 mM ATP/50 nM EPIW-1) was prepared using assay buffer #1. The ATP/substrate (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 15 min. Note: In an exemplary assay, the final ATP concentration was about 1 mM.(6) EDTA preparation: 30 mM EDTA was prepared using 0.5M EDTA stock and assay buffer #1. The EDTA (10 μl/well) was added to the plate to quench the enzyme reaction and the plate was shaken well.(7) Detection reagent preparation: Eu-63 and SA-XL stocks were thawed on ice. 4× Eu-63/SA-XL (2 nM Eu-63/9.4 nM SA-XL) was prepared using JNK detection buffer. The Eu-63/SA-XL solution (20 μl/well) was added to the plate and the plate was shaken. The plate was incubated at RT for 1 hr before reading the plate on LJL using ratiometric method named HTRF.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.39, ALogP 3.26, HBA 5, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1ccsc1-c1cscn1
InChIKey: FFPJBQIHDBPVHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.46, ALogP 4.6, HBA 5, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: ZMICCBVROLVEBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.37, ALogP 2.66, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1nc[nH]n1
InChIKey: CCEORUFGHAKXQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.38, ALogP 2.66, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): Cn1ncnc1-c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIKey: UIDLYPCNTOHNOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.41, ALogP 2.67, HBA 7, HBD 1, PSA 85.59, QED 0.61
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cnccn1
InChIKey: ALHGQWSWTWVNNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.4, ALogP 3.33, HBA 6, HBD 1, PSA 80.66, QED 0.61
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1scnc1-c1cscn1
InChIKey: BGGSTZPBQKGLOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.44, ALogP 4, HBA 6, HBD 1, PSA 67.77, QED 0.6
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccc2cnccc12
InChIKey: JDCPDRSOEKCKGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.38, ALogP 3.26, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIKey: NMWLWOOLJCZPEH-ZMBIFBSDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.92, ALogP 2.2, HBA 7, HBD 1, PSA 78.19, QED 0.69
Compound (SMILES): Cc1ccc(F)cc1Cn1c(N2CCC[C@@](C)(N)C2)cc2c1c(=O)n(C)c(=O)n2C.Cl
InChIKey: IZHYDDUYSBYFJI-VZYDHVRKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.5, ALogP 1.85, HBA 7, HBD 1, PSA 78.19, QED 0.71
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1C#N.Cl
InChIKey: JLKSCYCLWCURKZ-GNAFDRTKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.51, ALogP 1.9, HBA 8, HBD 1, PSA 101.98, QED 0.67
Compound (SMILES): CN(C)C(=O)Cn1c(=O)n(C)c(=O)c2c1cc(N1CCC[C@@](C)(N)C1)n2Cc1cc(F)ccc1Cl.Cl
InChIKey: FRTRJCUGYXZWQF-GJFSDDNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes after 10 mins
Measurement: IC50 < 165 nM (pChEMBL 6.7829999923706055)
Descriptors: MW 504.99, ALogP 1.75, HBA 8, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: RGJONKKMBWPLQS-WIRXVTQYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cat L
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 632.66, ALogP 5.72, HBA 6, HBD 2, PSA 122.85, 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)Cc1ccc(C#N)cc1F
InChIKey: POELQXXPKHMGFF-WIRXVTQYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cat S expressed in Ramos cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 600.64, ALogP 5.24, HBA 6, HBD 2, PSA 122.85, QED 0.31
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: CDFSITIHQOZSIN-ZXRKZBAXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cat S expressed in Ramos cells
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 605.64, ALogP 5.35, HBA 5, HBD 3, PSA 131.8, QED 0.25
Compound (SMILES): CC(C)[C@H](N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIKey: DFQDPBLCCLZOCK-WOHWVRMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cat S expressed in Ramos cells
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 602.58, ALogP 6.13, HBA 5, HBD 3, PSA 108.94, QED 0.23
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIKey: ZFKBWSREWJOSSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 313.06, ALogP 3.78, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: PRASIGARSOSUQT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 264.29, ALogP 3.11, HBA 3, HBD 2, PSA 66.59, QED 0.58
Compound (SMILES): NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: FVQKQPVVCKOWLM-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 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 194.66, ALogP 2.32, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): NCCc1c[nH]c2ccc(Br)cc12
InChIKey: CGHUQJRRADEHTQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.12, ALogP 2.43, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): O=C(c1ccccc1)n1nnc2ccccc21
InChIKey: UJEMOXPSTTXLRE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  2014.35 nM (pChEMBL 5.696000099182129)
Descriptors: MW 223.24, ALogP 2.12, HBA 4, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): OC[C@@H](O)CN1CCN(c2ccccc2)CC1
InChIKey: PTVWPYVOOKLBCG-ZDUSSCGKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.31, ALogP 0.16, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): COC(=O)c1sccc1NC(=O)Cc1cccs1
InChIKey: CXOCENPNQSXLGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.36, ALogP 2.78, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(=O)Oc1c2occc2cc2ccc(=O)oc12
InChIKey: LPTRRECWRHWOEU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 244.2, ALogP 2.46, HBA 5, HBD 0, PSA 69.65, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: HSXSQLHUTDJCHN-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.39, ALogP 5.26, HBA 5, HBD 1, PSA 53.94, QED 0.55
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5[nH]c(=O)ccc45)CC3)cccc2n1
InChIKey: WJEBTWQLGLLSGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.54, ALogP 4.06, HBA 4, HBD 1, PSA 52.23, QED 0.55
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: ZJRBDUXTOJWXLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.56, ALogP 4.07, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2=NCCN2)c1
InChIKey: VAXDISKYVOZCHP-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 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 399.45, ALogP 2.77, HBA 7, HBD 1, PSA 73.44, QED 0.54
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: KLHQJQIPLYZOOT-TTZMFTMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 533.59, ALogP 3.47, HBA 5, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
InChIKey: JICJBGPOMZQUBB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.96, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(C3CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: OVZUUNWOMYLSBF-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.46, ALogP 6.14, HBA 5, HBD 1, PSA 53.94, QED 0.44
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: HXNNMGDMBHIQNA-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 495.47, ALogP 6.38, HBA 5, HBD 1, PSA 53.94, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(F)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: ATIOXJJZTVLJHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.53, ALogP 3.9, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(Cl)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIKey: YSWZYQKMDBCHKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.98, ALogP 4.41, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccc(C)cc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JQPQRYDIQFLFAA-MGDCHWCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 547.62, ALogP 3.78, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: OVFMMJNKICPJJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric antagonist activity against mouse CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 304.78, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cc(F)cc2n1
InChIKey: HRWBYOOBXRZGGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.55, ALogP 4.21, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@H](C)C3)cccc2n1
InChIKey: UUWQIBYZFVEIMA-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 440.59, ALogP 4.46, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: QBYYFLZCKXHEJS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.86, HBA 6, HBD 0, PSA 52.29, QED 0.46
Compound (SMILES): CCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: VKQOQWWJCCFELL-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V by fluorescence assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 402.76, ALogP 2.8, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])OC(C(=O)O)=C[C@@H]1O
InChIKey: ALVXTNDDVFJVAI-UFGQHTETSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 assessed as inhibition of 4-methylumbelliferyl-alpha-D-glucopyranoside hydrolysis by fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.27, ALogP -1.75, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): CN(O)C(=O)c1cc2c(CN3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: XGYYVDZJWSDWDE-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.46, ALogP 2.13, HBA 6, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): CCO[C@H]1CN([C@H]2CC[C@@](O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MZEOSVPWMSEFPW-UTWBDPIXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): N#Cc1c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: WGKBQTPUQRZAOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.39, ALogP 5.19, HBA 4, HBD 2, PSA 94.98, QED 0.34
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: UFYNVMLPCYILNZ-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 444.55, ALogP 4.29, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@@H](C)C3)cccc2n1
InChIKey: DEGNGOWCMPZWDE-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.56, ALogP 4.15, HBA 5, HBD 0, PSA 41.37, QED 0.49
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCNC2
InChIKey: ZXGHIZDLSIWWGJ-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 48.19, QED 0.58
Compound (SMILES): CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIKey: YVHQUIYMYRZMIX-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 399.49, ALogP 3.9, HBA 5, HBD 0, PSA 39.4, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: NXWYICVCGHHJOR-UHFFFAOYSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.45, ALogP 3.61, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3ccco3)c(CCc3ccccc3)c2c1)NCc1ccccc1
InChIKey: KDHZKQLELOMRGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.55, ALogP 5.27, HBA 4, HBD 2, PSA 84.33, QED 0.3
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cncc(N)c4)cc23)cc1OC
InChIKey: UOEZVMBYMMMIIY-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.39, ALogP 3.89, HBA 5, HBD 2, PSA 86.05, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC
InChIKey: SPMVMDHWKHCIDT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 454.87, ALogP 5.64, HBA 7, HBD 2, PSA 107.74, QED 0.39
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cccc2n1
InChIKey: UUWQIBYZFVEIMA-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.59, ALogP 4.46, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIKey: UFYNVMLPCYILNZ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 444.55, ALogP 4.29, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1
InChIKey: DZPCZIBGZIYEKK-QFIPXVFZSA-N
Target: 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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 430.51, ALogP 2.83, HBA 7, HBD 1, PSA 72.52, QED 0.49
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PKOMUVLYYAJHID-NRFANRHFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-lipoxygenase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: XCNMPRNFAWIILX-SANMLTNESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.66, ALogP 6.08, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6/RET (unknown origin) autophoshorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.86, ALogP 4.07, HBA 5, HBD 3, PSA 115.57, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: LKHROBPDTDXUDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaicin-induced in intracellular calcium levels by cell-based FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.5, ALogP 5.09, HBA 7, HBD 1, PSA 66.41, QED 0.46
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cc(F)cc2n1
InChIKey: XBOCLCGHZJWWCY-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.58, ALogP 4.6, HBA 5, HBD 0, PSA 41.37, QED 0.45
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)C(C)(C)C3)cccc2n1
InChIKey: JQWQLAFJHNYDAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 440.59, ALogP 4.54, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: KKLZGWQBNXJWGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 311.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: AEACXIXTPAQTGN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V by fluorescence assay
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.87, ALogP 3.39, HBA 7, HBD 2, PSA 115.21, QED 0.45
Compound (SMILES): CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: ABGBBQLBNIVODC-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human cathepsin V by fluorescence assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 523.9, ALogP 3.78, HBA 7, HBD 2, PSA 115.21, QED 0.41
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)N[C@@H](CO)c1ccccc1
InChIKey: HMTLPOCMTKGSHR-SANMLTNESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 525.63, ALogP 4.67, HBA 6, HBD 3, PSA 104.31, QED 0.25
Compound (SMILES): C1=C(c2cnc3ccccc3c2)CC2CC1N(Cc1ccccc1)C2
InChIKey: MRDJPLTWNMBIIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 2478 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.44, ALogP 4.91, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): O=C1Cc2ccccc2N1C1CC2CC(C1)N(Cc1ccccc1)C2
InChIKey: KMSRSLBWGAQZCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 332.45, ALogP 3.63, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): OC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: PTTOPMPFOOSPSM-BHEHOSCNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.59, ALogP 5.88, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): OC1CN([C@H]2CC[C@H](c3ccccc3)CC2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: PTTOPMPFOOSPSM-FCTUQMFHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 427.59, ALogP 5.88, HBA 3, HBD 1, PSA 32.7, QED 0.55
Compound (SMILES): OC1CN(Cc2ccc(N3CCCCC3)cc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: UQNIKTWWOSENPX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.6, ALogP 5.35, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1
InChIKey: IHILJRZZZCWCMJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.64, ALogP 6.12, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1
InChIKey: OYLYZHZQJGNNIP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 445.56, ALogP 4.83, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): O=C(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccc(F)cc1
InChIKey: OZBIBLBGKRCAHD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.52, ALogP 4.96, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: NXWYICVCGHHJOR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human NR1-1a/NR2B receptor expressed in Mouse L(tk-) cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.45, ALogP 3.61, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: KKLZGWQBNXJWGZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 311.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCOc1ccccc1)CC2O
InChIKey: QAIBKBYIWSEHQG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.4, ALogP 2.75, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): O=S(=O)(CCCN1CCc2cc(O)ccc2C(O)C1)c1ccccc1
InChIKey: ZYYFEHLCIDSZSW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 361.46, ALogP 2.15, HBA 5, HBD 2, PSA 77.84, QED 0.85
Compound (SMILES): C1=C(c2cnc3ccccc3c2)CC2CC1N(Cc1ccccc1)C2
InChIKey: MRDJPLTWNMBIIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 326.44, ALogP 4.91, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): O=C1Cc2ccccc2N1C1CC2CC(C1)N(Cc1ccccc1)C2
InChIKey: KMSRSLBWGAQZCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.63, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3OC)nc2c1
InChIKey: XXLGDHYIVLLMTF-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 343.41, ALogP 3.31, HBA 5, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: NXWYICVCGHHJOR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 325.45, ALogP 3.61, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: KKLZGWQBNXJWGZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B/RET (unknown origin) autophoshorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.86, ALogP 4.07, HBA 5, HBD 3, PSA 115.57, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: NXWYICVCGHHJOR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 325.45, ALogP 3.61, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
InChIKey: WOSKHXYHFSIKNG-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6/RET (unknown origin) autophoshorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.86, ALogP 4.07, HBA 5, HBD 3, PSA 115.57, QED 0.55
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@H]1CC(=O)O)c1sccc1C
InChIKey: YVXKVESMVWOZMB-INIZCTEOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 375.56, ALogP 5.19, HBA 4, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ncccc3C)nc(N)n2)cc1
InChIKey: WZCBNYKLBHHBIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 349.39, ALogP 2.37, HBA 6, HBD 2, PSA 103.02, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)nc(N(C)C)n2)o1
InChIKey: INYFOQAJCACBLY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.38, ALogP 2.44, HBA 6, HBD 1, PSA 84.15, QED 0.77
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)no1
InChIKey: XLBMHRLYCRFBSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.32, ALogP 1.85, HBA 7, HBD 2, PSA 120.07, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cscn3)nc(N)n2)o1
InChIKey: SZWDBUROEKYYEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 315.36, ALogP 2.01, HBA 7, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: PKMNMSCDYRNEDJ-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.51, ALogP 5.28, HBA 4, HBD 2, PSA 75.99, QED 0.63