lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(O)C(=O)c1cc2c(CN3CCNC(=O)C3)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: YTWDEGGJCJTNOH-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 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.44, ALogP 1.62, HBA 6, HBD 2, PSA 90.7, QED 0.49
Compound (SMILES): O=C(c1ccc(CO)o1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: XUEHBXCPZIUJTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.89, ALogP 2.93, HBA 5, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): O=C(c1ccoc1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: SLIFLCGOQYVBQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.87, ALogP 3.44, HBA 4, HBD 0, PSA 45.92, QED 0.83
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: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 547.62, ALogP 3.78, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: PVWNUSSXDXOYPF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 557.51, ALogP 8.43, HBA 3, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(C)O)sc3c2)nn1)C(F)(F)F
InChIKey: OGKPZQUWFNSSNB-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.51, ALogP 5.42, HBA 6, HBD 2, PSA 71.17, QED 0.4
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(C)=O)sc3c2)nn1)C(F)(F)F
InChIKey: QCVHQBKSBJJNID-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.49, ALogP 5.57, HBA 6, HBD 1, PSA 68.01, QED 0.38
Compound (SMILES): CC(C)[C@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(F)(F)F
InChIKey: SDYVZQPJOBQDEW-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 353.32, ALogP 4.21, HBA 3, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): CC(C)(CO)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIKey: WRGCIDKKUQNGGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 315.35, ALogP 2.65, HBA 4, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(C)[C@@H](Nc1nc2cc[nH]c(=O)c2c2cnccc12)C(F)(F)F
InChIKey: DBPPYNQBKGUMSZ-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 336.32, ALogP 3.47, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QJPIFNSHIAZGMU-RIYZIHGNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.8, ALogP 3.24, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc(S(C)(=O)=O)cc1)C(=O)N2
InChIKey: BWDCFCDKRYYZGW-XNTDXEJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.38, ALogP 2.89, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIKey: SBWAYPHCJJARIX-RIYZIHGNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.8, ALogP 3.24, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): CS(=O)(=O)c1c(CCc2ccccc2)c2cc(OCC(=O)Nc3ccccc3)ccc2[nH]c1=O
InChIKey: XZSDQSOTBNONQM-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 476.55, ALogP 3.73, HBA 5, HBD 2, PSA 105.33, QED 0.4
Compound (SMILES): CS(=O)(=O)c1c(CCc2ccccc2)c2cc(OCC(=O)NCC3CC3)ccc2[nH]c1=O
InChIKey: KTHZNTXIIWQWBY-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 454.55, ALogP 2.62, HBA 5, HBD 2, PSA 105.33, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(Br)P(=O)(O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: VZSILTSENHCLNI-CKSGOKGCSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45-cytoplasmic domain at 35 uM after 10 mins by Kitz-Wilson analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 566.34, ALogP 0.7, HBA 6, HBD 7, PSA 216.35, QED 0.13
Compound (SMILES): Cc1cc(Cl)ccc1N1CCN(C(=O)COCc2ccncc2)CC1
InChIKey: RXMRMUKXZYDILW-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.86, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(COCc1ccncc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: IRTOLAPZUOTDMC-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.27, ALogP 3.25, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)N5CCOCC5)c4)cc23)c1
InChIKey: IBAMECGTYLMMGQ-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.53, ALogP 2.73, HBA 7, HBD 3, PSA 150.02, QED 0.4
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)N5CCOCC5)c4)cc23)cc1OC
InChIKey: HRTVHPLIMOZUSK-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.58, ALogP 2.88, HBA 8, HBD 3, PSA 144.69, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: OVFMMJNKICPJJH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.78, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](COP(=O)([O-])O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.[K+]
InChIKey: LEHDYNHQPHYZCO-WQYNNSOESA-M
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cells
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 444.29, ALogP -1.8, HBA 9, HBD 7, PSA 260.08, QED 0.14
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: FPKQFKIPZGTPNB-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.49, ALogP 6.93, HBA 5, HBD 1, PSA 53.94, QED 0.29
Compound (SMILES): Nc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: CFXQZUHPSHEGED-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 468.41, ALogP 4.84, HBA 6, HBD 2, PSA 79.96, QED 0.54
Compound (SMILES): CC(C)(C#N)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: OEFUXFGUSUQBHB-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 537.59, ALogP 4.88, HBA 8, HBD 1, PSA 90.2, QED 0.49
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1
InChIKey: KDNNOONPIUSODK-HNSKJHPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide in human ERG expressed in CHO cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.41, ALogP 5.51, HBA 4, HBD 1, PSA 67.45, QED 0.59
Compound (SMILES): O=C1O[C@]2(CC[C@H](c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1F
InChIKey: FFHHVAVTPWLQJT-KIFPSNHUSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 449.4, ALogP 5.65, HBA 4, HBD 1, PSA 67.45, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)CN(C)C12C(=O)Nc1ccccc12
InChIKey: OCCFQVNBMSSLPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.97, ALogP 4.66, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccc(F)cc2)CN(C)C12C(=O)Nc1ccc(Cl)cc12
InChIKey: DPBIWBJSIRMTTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.96, ALogP 4.8, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cc(F)cc2n1
InChIKey: HRWBYOOBXRZGGR-UHFFFAOYSA-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 = 1.259 nM (pChEMBL 8.899999618530273)
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 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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 440.59, ALogP 4.46, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): COc1cc(Cl)ccc1-c1ccn(-c2ccc3c4c(n(C)c3c2)CCNC4)c(=O)c1
InChIKey: RXIUGUFEQRNQOD-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 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.91, ALogP 4.3, HBA 5, HBD 1, PSA 48.19, QED 0.54
Compound (SMILES): COc1ccc(-c2ccn(-c3ccc4c5c(n(C)c4c3)CCNC5)c(=O)c2)c(C)c1
InChIKey: RIBOMTJGOMMBPE-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 399.49, ALogP 3.96, HBA 5, HBD 1, PSA 48.19, QED 0.57
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccoc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UFDKYHZYVLFOIC-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 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 430.89, ALogP 2.91, HBA 7, HBD 3, PSA 108.84, QED 0.57
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccsc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RKINBQSFJNTDGP-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 446.96, ALogP 3.38, HBA 7, HBD 3, PSA 95.7, QED 0.56
Compound (SMILES): CN(C)CCn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
InChIKey: YFOFHBXYSYGMRK-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 388.47, ALogP 3.33, HBA 6, HBD 0, PSA 52.29, QED 0.49
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: QBYYFLZCKXHEJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
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): Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3nccs3)nc2)c[nH]1
InChIKey: NIWGYOONVDJCKM-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 380.84, ALogP 4.79, HBA 4, HBD 1, PSA 54.46, QED 0.51
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: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 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: Q05586
Assay: Displacement of [3H]ifenprodil from human recombinant NR1-1a/NR2B receptor expressed in mouse L(tk-) cells after 120 mins by scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.52, ALogP 4.96, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccc(CC3(C(N)=O)CC3)cc2Cl)cc1)C(F)(F)F
InChIKey: TVNOLCOMISTRDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.89, ALogP 3.75, HBA 4, HBD 2, PSA 97.46, QED 0.68
Compound (SMILES): C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2Cl)cc1)C(F)(F)F
InChIKey: ZRLKRSYZYKQTQB-OAQYLSRUSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.88, ALogP 5.48, HBA 4, HBD 1, PSA 78.16, QED 0.55
Compound (SMILES): CC(=O)c1cccc(-c2ccc([C@H]3COC[C@H]3NS(=O)(=O)C(C)C)cc2)c1
InChIKey: UCACJJDEQHHZMC-NHCUHLMSSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.5, ALogP 3.37, HBA 4, HBD 1, PSA 72.47, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2ccc(F)nc2)cc1
InChIKey: RHNSOXQSQUJDQO-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.44, ALogP 2.7, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: DGVSKSARXBTESP-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 487.5, ALogP 4.48, HBA 4, HBD 1, PSA 78.84, QED 0.52
Compound (SMILES): O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: DECNPECQRSUCSE-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.5, ALogP 4.48, HBA 4, HBD 1, PSA 78.84, QED 0.52
Compound (SMILES): CC(C)N(CCCNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: GGEFENXSNPXALI-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.48, ALogP 2.81, HBA 4, HBD 1, PSA 78.84, QED 0.75
Compound (SMILES): O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(F)cc1
InChIKey: CYOYVDWRHWILNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 1.68, HBA 4, HBD 2, PSA 87.63, QED 0.79
Compound (SMILES): CC(C)(CNC(=O)C1(N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: KOHZRWIKCYLVRW-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.53, ALogP 2.41, HBA 5, HBD 2, PSA 104.86, QED 0.71
Compound (SMILES): CC(C)(CNC(=O)C1(C#N)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: XSVYDPIWGWYQKU-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.53, ALogP 3.23, HBA 5, HBD 1, PSA 102.63, QED 0.72
Compound (SMILES): COc1cnccc1C(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: OTSKYWVPYJRLJF-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 496.56, ALogP 3.64, HBA 6, HBD 1, PSA 100.96, QED 0.54
Compound (SMILES): CC(C)(CNC(=O)c1ncccc1O)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: NUGSUIAMNWUMFA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 482.54, ALogP 3.34, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): CN1CCC(C(=O)OCc2ccc(Br)cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: DSYWUPDRIKZOSH-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.2, ALogP 5.46, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CN1CCC(C(=O)OCc2ccc(I)cc2)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: SECXAKAQORRDIL-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 504.2, ALogP 5.3, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: WYSVOACQSLKOGO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.76, ALogP 2.42, HBA 5, HBD 2, PSA 93.09, QED 0.75
Compound (SMILES): CCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: VKQOQWWJCCFELL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 402.76, ALogP 2.8, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): Oc1cccc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: ARZAJNHUSIECBT-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.4, ALogP 1.52, HBA 7, HBD 1, PSA 70.95, QED 0.91
Compound (SMILES): Oc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCSCC3)n2)c1
InChIKey: JEANMQVLLVHCBU-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 404.5, ALogP 4.02, HBA 7, HBD 3, PSA 89.96, QED 0.47
Compound (SMILES): CNc1c(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)cnn1-c1ccccc1
InChIKey: VJEIRWRVFCVZSA-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 416.44, ALogP 3.72, HBA 7, HBD 3, PSA 114.08, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3)c2NCC)c1
InChIKey: COXLZDQSOZECDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.48, ALogP 3.61, HBA 5, HBD 3, PSA 88.05, QED 0.57
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 A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae NanA using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
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-LJQANCHMSA-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 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 425.46, ALogP 2.13, HBA 6, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): CN(O)C(=O)c1cc2c(CN3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1
InChIKey: XGYYVDZJWSDWDE-IBGZPJMESA-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 = 558 nM (pChEMBL 6.25)
Descriptors: MW 425.46, ALogP 2.13, HBA 6, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): O=C(c1cnsn1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: GLQAZINVOQYMEQ-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.91, ALogP 2.7, HBA 6, HBD 0, PSA 58.56, QED 0.8
Compound (SMILES): O=C(c1ncccn1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIKey: HZQKLJHETYZKDH-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 386.88, ALogP 2.64, HBA 5, HBD 0, PSA 58.56, QED 0.81
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: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 after 30 mins by gamma counter
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(Cl)ccc1-c1cc(C(C)C)ccc1OC
InChIKey: QNIDSQKMRKWMRJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 573.96, ALogP 8.95, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)N(C)C)sc3c2)nn1)C(F)(F)F
InChIKey: DQXXWUPHDARIPI-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 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.54, ALogP 5.07, HBA 6, HBD 1, PSA 71.25, QED 0.41
Compound (SMILES): CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)NC)sc3c2)nn1)C(F)(F)F
InChIKey: OGPQDWMXVJCSIW-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 474.51, ALogP 4.73, HBA 6, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: PJOBZMKBVWXAHD-RIYZIHGNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.25, ALogP 3.35, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: JZAVUDVHWTUQAA-RIYZIHGNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.35, ALogP 2.49, HBA 5, HBD 1, PSA 106.38, QED 0.52
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc2[nH]c(=O)c(S(C)(=O)=O)c(CCc3ccccc3)c2c1
InChIKey: JTSYTEBKLVVQPE-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 573.5, ALogP 5.06, HBA 5, HBD 1, PSA 96.54, QED 0.3
Compound (SMILES): N#Cc1c(CCc2ccccc2)c2cc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)ccc2[nH]c1=O
InChIKey: WGKBQTPUQRZAOZ-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 506.39, ALogP 5.19, HBA 4, HBD 2, PSA 94.98, QED 0.34
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIKey: YXUXTGVWZCXDOV-ZJJNMPENSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.5, ALogP 5.24, HBA 4, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(OC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIKey: NYBHMQCIWADUPY-ZJJNMPENSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.49, ALogP 5.67, HBA 5, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): O=C(COCc1ccncc1)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: RVAMMKWKFLINED-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 347.37, ALogP 2.23, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(COCc1ccncc1)N1CCN(c2cc(Cl)ccn2)CC1
InChIKey: JATKRVVJPZRGIH-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 346.82, ALogP 2, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): O=C(COCc1ccncc1)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: ZOSAZOVQKDMFEH-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.84, ALogP 3.66, HBA 3, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1OC
InChIKey: JGSUKBJQWGBWBF-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.55, ALogP 4.97, HBA 7, HBD 3, PSA 132.22, QED 0.27
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(F)cc2)cc1
InChIKey: DIMDCQSGOYXJQH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.32, ALogP 3.2, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc(CCNC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: HSUKKJKUETYPHG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity against human FPR2 expressed in human HL60 cells by Fluo-4AM dye based intracellular Ca2+ mobilization assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.23, ALogP 3.82, HBA 2, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): CN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LJHINLLUZGVENH-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.46, ALogP 5.32, HBA 6, HBD 1, PSA 57.18, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: UDFHWNXRNNWYAF-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.47, ALogP 5.47, HBA 6, HBD 1, PSA 57.18, QED 0.47