lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nc2c(c(Nc3ccc(C(C)(C)C(=O)O)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: WAEKLKAUACGKCX-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 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 513.56, ALogP 5.72, HBA 6, HBD 2, PSA 91.24, QED 0.44
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccc(F)cc1
InChIKey: LZYDRCATBMQDRA-KIFPSNHUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at human alpha1A receptor expressed in rat 1 fibroblast cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.4, ALogP 5.65, HBA 4, HBD 1, PSA 67.45, QED 0.52
Compound (SMILES): Cc1ccccc1N1C[C@]2(CC[C@@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)OC1=O
InChIKey: JPBNBHCANXCOGP-VVONHTQRSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.44, ALogP 5.82, HBA 4, HBD 1, PSA 67.45, QED 0.55
Compound (SMILES): COc1ccc(C2CN(C)C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIKey: WGXWWYALJTUFQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 549.02, ALogP 4.68, HBA 7, HBD 1, PSA 86.33, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)CN(C)C12C(=O)Nc1ccc(Cl)cc12
InChIKey: FXAYTPDQXQFMLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 488.97, ALogP 4.66, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4ccc(=O)n5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: UFYNVMLPCYILNZ-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.9, HBA 5, HBD 0, PSA 39.4, QED 0.52
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(C(N)=O)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QSLBFZGULCRORT-UUAJXVIYSA-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.85, ALogP 0.75, HBA 7, HBD 4, PSA 138.79, QED 0.57
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4nncs4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VMBBVZIQQGSIKZ-SFFUCWETSA-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.93, ALogP 2.17, HBA 9, HBD 3, PSA 121.48, QED 0.54
Compound (SMILES): CN(C)CCCn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
InChIKey: FGUQSNSLDRGYKE-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 402.5, ALogP 3.72, HBA 6, HBD 0, PSA 52.29, QED 0.45
Compound (SMILES): CN(C)CC(O)Cn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
InChIKey: ANELXFZEUXIIJD-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 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 418.5, ALogP 2.69, HBA 7, HBD 1, PSA 72.52, QED 0.48
Compound (SMILES): Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccccc3)nc2)c(Br)[nH]1
InChIKey: FUBMPPWSZSOLOL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.71, ALogP 6.09, HBA 2, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CCN(CCCCc1ccccc1)CC2O
InChIKey: NXWYICVCGHHJOR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
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): C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2Cl)cc1)C(F)(F)F
InChIKey: ZRLKRSYZYKQTQB-NRFANRHFSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.88, ALogP 5.48, HBA 4, HBD 1, PSA 78.16, QED 0.55
Compound (SMILES): C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2C2CC2)cc1)C(F)(F)F
InChIKey: ZHGJYPFTAUOXEU-XMMPIXPASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 471.5, ALogP 5.71, HBA 4, HBD 1, PSA 78.16, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2cncc(F)c2)cc1
InChIKey: VTIQQUVUXTUBAO-QZTJIDSGSA-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 364.44, ALogP 2.7, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2ccc(F)cn2)cc1
InChIKey: NNHDXXVNXHKIOJ-SJLPKXTDSA-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 364.44, ALogP 2.7, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2cccs2)cc1
InChIKey: YOZUMMLBLHMQSX-HZPDHXFCSA-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 351.49, ALogP 3.23, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1
InChIKey: OSQGNNWFZLIJSJ-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 449.53, ALogP 3.47, HBA 5, HBD 1, PSA 88.07, QED 0.56
Compound (SMILES): N#Cc1cccc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1
InChIKey: FWHUZQRMPYFZGQ-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.52, ALogP 3.33, HBA 5, HBD 1, PSA 102.63, QED 0.59
Compound (SMILES): COCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: UTDHYXSQSVSACZ-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 330.41, ALogP 2.68, HBA 4, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): O=S1(=O)N=C(N(CCCO)c2ccccc2)c2ccccc21
InChIKey: YCERHASHNFQYDH-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 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.38, ALogP 2.02, HBA 4, HBD 1, PSA 69.97, QED 0.94
Compound (SMILES): O=S1(=O)N=C(N(CCCOc2ccccc2)c2ccccc2)c2ccccc21
InChIKey: UXJMGCHHQAJKQT-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 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 392.48, ALogP 4.11, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): CC(C)(CNC(=O)C1CC1(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: BJRMDIIIWVVQSZ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.5, ALogP 3.58, HBA 4, HBD 1, PSA 78.84, QED 0.71
Compound (SMILES): CC(C)(CNC(=O)C1(C)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: HVZWHAHDNKMEHJ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.54, ALogP 3.72, HBA 4, HBD 1, PSA 78.84, QED 0.74
Compound (SMILES): CC(C)(CNC(=O)c1cccnc1O)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: CUDOUDNFDUFUNL-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 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 482.54, ALogP 3.34, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): CC(C)(CNC(=O)C(C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: GAKQXDXJHZRVJC-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.5, ALogP 3.24, HBA 5, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): CN1CCC(C(=O)OCc2ccc(-c3ccccc3)cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: MGJSIJYVZLEDCH-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.4, ALogP 6.37, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1CCC(C(=O)OCc2ccccc2)(c2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: FHJLYBQHAWONCW-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 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.51, ALogP 5.06, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)NC(C)C(=O)C(N)=O)c(Cl)c1C(F)(F)F
InChIKey: QHDNYLUGIIWMMG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.72, ALogP 1.93, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): CCOc1ccc(C(=O)NC(C)C(=O)C(=O)Nc2cc[nH]n2)c(Cl)c1C(F)(F)F
InChIKey: SVWMYRNQZSRCPR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 432.79, ALogP 2.81, HBA 5, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): [O-][S+]1CCN(c2nc(Nc3ccc4[nH]ncc4c3)cc(-c3cccc(O)c3)n2)CC1
InChIKey: JTPBHGZGJHBQPK-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.5, ALogP 3.04, HBA 7, HBD 3, PSA 113.02, QED 0.43
Compound (SMILES): Oc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCNCC3)n2)c1
InChIKey: PTYUIVIVEVKBIB-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.45, ALogP 2.88, HBA 7, HBD 4, PSA 101.99, QED 0.43
Compound (SMILES): CCNc1c(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)cnn1-c1ccccn1
InChIKey: OLHKOMUYMQKXIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.46, ALogP 3.5, HBA 8, HBD 3, PSA 126.97, QED 0.41
Compound (SMILES): CCNc1c(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)cnn1-c1ccccc1C
InChIKey: FGTZYTGZDSNOMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.5, ALogP 4.41, HBA 7, HBD 3, PSA 114.08, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: ZGOKVDSRHDGGBC-QBBQCFRVSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.41, ALogP -1.1, HBA 9, HBD 5, PSA 167.03, QED 0.37
Compound (SMILES): CCCCCCc1cn(C[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: NTAOCKXIDZRYQV-QBBQCFRVSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human recombinant NEU2 expressed in Escherichia coli using Neu5Acalpha2-3GalbetapNP substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.47, ALogP -0.64, HBA 9, HBD 5, PSA 167.03, QED 0.29
Compound (SMILES): CN(O)C(=O)c1cc2c(CO)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: MEIYUWJOHPFCMU-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 329.33, ALogP 2.18, HBA 5, HBD 2, PSA 78.59, QED 0.57
Compound (SMILES): COCCOCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12
InChIKey: SOCNLKDSYACLEQ-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.41, ALogP 2.85, HBA 6, HBD 1, PSA 76.82, QED 0.37
Compound (SMILES): O=C(c1ccon1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: XXNYHJSXWIIHAO-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.86, ALogP 2.84, HBA 5, HBD 0, PSA 58.81, QED 0.83
Compound (SMILES): O=C(c1cccnc1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: AQIDBTIRISFWQF-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 385.89, ALogP 3.24, HBA 4, HBD 0, PSA 45.67, QED 0.81
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)Cc1ccccc1
InChIKey: IYGWXNGZSDQPFR-URORMMCBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.66, ALogP 5.71, HBA 5, HBD 2, PSA 99.06, QED 0.28
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)NCC#N
InChIKey: UYDFFWBONYOJKU-PMACEKPBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.53, ALogP 4.1, HBA 5, HBD 2, PSA 99.06, QED 0.4
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PSEZNNGURCJZNE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.48, ALogP 4.47, HBA 6, HBD 2, PSA 94.03, QED 0.44
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PSEZNNGURCJZNE-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.48, ALogP 4.47, HBA 6, HBD 2, PSA 94.03, QED 0.44
Compound (SMILES): O=C1CC[C@H](C(=O)O)NC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1
InChIKey: ALTRYMZTSVMWKM-LMMKCTJWSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burke plot analysis
Measurement: Ki = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 381.43, ALogP 1.94, HBA 4, HBD 4, PSA 107.53, QED 0.63
Compound (SMILES): O=C1CNC(=O)CNC(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)CN1
InChIKey: XLXKEWHHCHJFKI-APWZRJJASA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burke plot analysis
Measurement: Ki = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 366.42, ALogP 0.82, HBA 4, HBD 4, PSA 99.33, QED 0.64
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3ccco3)c(CCc3ccccc3)c2c1)NCc1ccccc1
InChIKey: KDHZKQLELOMRGT-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 478.55, ALogP 5.27, HBA 4, HBD 2, PSA 84.33, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
InChIKey: UMNXXGXJFQHEGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.73, HBA 5, HBD 2, PSA 84.08, QED 0.42
Compound (SMILES): CN1c2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn2[C@@H](C(F)(F)F)C[C@H]1c1ccccc1
InChIKey: SVRNTBAAYAVMII-ONZSLIJNSA-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 458.53, ALogP 5.27, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): O=C(Nc1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIKey: UVPSQBIGPGQIJT-JZCIWHOWSA-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 444.5, ALogP 5.7, HBA 4, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): O=C(COCc1ccncc1)N1CCC(c2ccc(F)cc2Cl)CC1
InChIKey: HPVQGFYVDDQOET-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 362.83, ALogP 3.8, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): O=C(COCc1ccncc1)N1CCC(c2ccc(Cl)cc2Cl)CC1
InChIKey: MSZAMNQPWRCIKI-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.29, ALogP 4.31, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cncc(N)c4)cc23)cc1OC
InChIKey: UOEZVMBYMMMIIY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 346.39, ALogP 3.89, HBA 5, HBD 2, PSA 86.05, QED 0.59
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)cc23)cc1OC
InChIKey: CZLHISAYBVESEH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 485.57, ALogP 5.71, HBA 5, HBD 2, PSA 93.31, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC
InChIKey: SPMVMDHWKHCIDT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.87, ALogP 5.64, HBA 7, HBD 2, PSA 107.74, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCO)C(=O)NC1CCCC1
InChIKey: IJAAKSFTLOWIGO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.45, ALogP 2.49, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: RVTWSZCNDNZGLF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), 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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 522.5, ALogP 5.86, HBA 6, HBD 1, PSA 57.18, QED 0.43
Compound (SMILES): CC(C)(C(=O)O)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: MTRRARFCGONWPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), 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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.62, ALogP 5.59, HBA 7, HBD 2, PSA 94.48, QED 0.41
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1Cl
InChIKey: VWWSRTSPFXNPON-KIFPSNHUSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 465.86, ALogP 6.17, HBA 4, HBD 1, PSA 67.45, QED 0.5
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccn1
InChIKey: HLMMAUXFZLRZEP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.4, ALogP 4.91, HBA 5, HBD 1, PSA 80.34, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccc(Cl)cc12
InChIKey: INCLLCIGHHXSPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 523.42, ALogP 5.31, HBA 5, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)CN(C)C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: UOCNUTYNIHRYPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 517.51, ALogP 4.05, HBA 7, HBD 1, PSA 111.01, QED 0.41
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)[C@@H](C)C3)cccc2n1
InChIKey: UUWQIBYZFVEIMA-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed as inhibition of GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 444.55, ALogP 4.29, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(C(F)(F)F)cc5)cc4=O)ccc23)C1
InChIKey: YUDSZRPQLYTMFK-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.49, ALogP 4.91, HBA 5, HBD 0, PSA 39.4, QED 0.43
Compound (SMILES): CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)ccc23)C1
InChIKey: XOGNUPKCWJCNPG-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 433.94, ALogP 4.55, HBA 5, HBD 0, PSA 39.4, QED 0.47
Compound (SMILES): CCOc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1
InChIKey: IMBLWSZDTRNMSR-FQBWVUSXSA-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 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.88, ALogP 2.05, HBA 7, HBD 3, PSA 104.93, QED 0.67
Compound (SMILES): CCCCOc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1
InChIKey: HMCGDFODMALXIA-ADAARDCZSA-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 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.94, ALogP 2.83, HBA 7, HBD 3, PSA 104.93, QED 0.55
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1
InChIKey: DZPCZIBGZIYEKK-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.83, HBA 7, HBD 1, PSA 72.52, QED 0.49
Compound (SMILES): CO[C@H]1CCN(CCn2ncc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc32)C1
InChIKey: YZVQCOSNDJIKGZ-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]4-(benzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 444.54, ALogP 3.49, HBA 7, HBD 0, PSA 61.52, QED 0.42
Compound (SMILES): C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2C2CC2)cc1)C(F)(F)F
InChIKey: ZHGJYPFTAUOXEU-DEOSSOPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 471.5, ALogP 5.71, HBA 4, HBD 1, PSA 78.16, QED 0.52
Compound (SMILES): C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2CCF)cc1)C(F)(F)F
InChIKey: CCRNRHWCUIODMV-HSZRJFAPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.48, ALogP 5.34, HBA 4, HBD 1, PSA 78.16, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2ccsc2)cc1
InChIKey: YJKHBJBYAKVETF-IAGOWNOFSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.49, ALogP 3.23, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccn1
InChIKey: OZMGCSCJAITGAV-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 420.49, ALogP 2.86, HBA 5, HBD 1, PSA 91.73, QED 0.62
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccnc1
InChIKey: KHQIQPQMMQPOOI-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 420.49, ALogP 2.86, HBA 5, HBD 1, PSA 91.73, QED 0.62
Compound (SMILES): O=S1(=O)N=C(N(CCCc2ccccc2)c2ccccc2)c2ccccc21
InChIKey: WTOQPZPJSSDZDO-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 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.48, ALogP 4.27, HBA 3, HBD 0, PSA 49.74, QED 0.67
Compound (SMILES): O=S1(=O)N=C(N(CCCn2ccnc2)c2ccccc2)c2ccccc21
InChIKey: GWXLYYJTGOXSFJ-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 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.45, ALogP 2.93, HBA 5, HBD 0, PSA 67.56, QED 0.7
Compound (SMILES): CC(C)(CNC(=O)C1(C(F)(F)F)CCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: QYICUUHLNRBIMS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.54, ALogP 4.66, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): CC(C)(CNC(=O)C1(O)CCCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: WBEQJJJAOUDSDB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 473.57, ALogP 3.23, HBA 5, HBD 2, PSA 99.07, QED 0.67
Compound (SMILES): Cl.O=C(OCc1ccccc1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: ZQFRRSBMIMKMDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 364.27, ALogP 4.36, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): COc1ccc(COC(=O)C2(c3ccc(Cl)c(Cl)c3)CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: WTDGSAUHNPOZAQ-UHFFFAOYSA-N
Target: Sodium-dependent 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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 394.3, ALogP 4.37, HBA 4, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIKey: FVZXHWVHTMNNBW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 429.78, ALogP 2.51, HBA 5, HBD 2, PSA 111.38, QED 0.66
Compound (SMILES): CCC(NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O
InChIKey: VMSZYKRQEOLBRN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 443.81, ALogP 2.9, HBA 5, HBD 2, PSA 111.38, QED 0.61
Compound (SMILES): COCCNc1nc(Nc2ccc3[nH]ncc3c2)cc(-c2cccc(O)c2)n1
InChIKey: CZZWTCPNVVZGAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.42, ALogP 3.53, HBA 7, HBD 4, PSA 107.98, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2nc(Nc3ccc4[nH]ncc4c3)cc(-c3cccc(O)c3)n2)C[C@H](C)O1
InChIKey: WOSPXTGZCPVNFI-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.49, ALogP 4.08, HBA 7, HBD 3, PSA 99.19, QED 0.46
Compound (SMILES): CCOc1cn(C[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: AYYGPPXPBVWOSA-ZZEHVWSGSA-N
Target: Sialidase-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.36, ALogP -2.37, HBA 10, HBD 5, PSA 176.26, QED 0.32
Compound (SMILES): CN(O)C(=O)c1cc2c(COC3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: UZFMAOMGKOZJIW-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 413.45, ALogP 3.38, HBA 6, HBD 1, PSA 76.82, QED 0.5
Compound (SMILES): COCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12
InChIKey: BLXBQENQGSXSIQ-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 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.36, ALogP 2.83, HBA 5, HBD 1, PSA 67.59, QED 0.57
Compound (SMILES): O=C(c1cscn1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: GJEWYBFMWZEOCF-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.92, ALogP 3.3, HBA 5, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIKey: ALYOAWZYSZLYLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor 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 = 10 nM (pChEMBL 8)
Descriptors: MW 405.95, ALogP 3.61, HBA 5, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)CC(F)(F)F
InChIKey: NNULPUWGQGOFSK-JBACZVJFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 581.55, ALogP 5.42, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: VEIAWXRJJAKBPK-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)c(C(N)=O)sc3c2)nn1)C(F)(F)F
InChIKey: PKOMUVLYYAJHID-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase assessed as arachidonic acid oxidation
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 478.47, ALogP 4.61, HBA 6, HBD 2, PSA 94.03, QED 0.4