lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2sc(C(=O)NCc3cccs3)cc2S(=O)(=O)N2CCCC2)cc1
InChIKey: NVANVFNPZWSWRM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HeLa cells by luciferase reporter assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Oc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1
InChIKey: OUULCVQTKHSXBK-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 3, PSA 99.19, QED 0.49
Compound (SMILES): c1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: UHJXGMZSUQNCOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.32, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.59
Compound (SMILES): c1ccc(CCNc2ccnc3oc4ccccc4c23)cc1
InChIKey: YJPUSOPMLUPRJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.35, ALogP 4.64, HBA 3, HBD 1, PSA 38.06, QED 0.59
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: FQILWEHBOKOQCI-NYMASUJMSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human NEU2 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.41, ALogP -2.13, HBA 10, HBD 6, PSA 187.26, QED 0.27
Compound (SMILES): COCCOCCCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12
InChIKey: HCZRREHJEVGJRU-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 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.47, ALogP 3.28, HBA 6, HBD 1, PSA 76.82, QED 0.31
Compound (SMILES): CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4Cl)CC3)C2)cs1
InChIKey: WJZLXGFMQGCPSN-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.01, ALogP 4.43, HBA 5, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1
InChIKey: GPARJKKXMHOXEG-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.01, ALogP 4.43, HBA 5, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: USPFQIRXYBZUPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.93, ALogP 4.78, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(OC)ccc1OC
InChIKey: JVXYSJIREUIHCX-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 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 595.46, ALogP 8.2, HBA 4, HBD 0, PSA 48, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC3CC3)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: JNRFQDUMCHRUFL-MYKRZTLLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 569.65, ALogP 5.37, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BSIFNWLUZWFSOL-HEZDBXPZSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.26, ALogP -1.8, HBA 10, HBD 3, PSA 145.61, QED 0.55
Compound (SMILES): O=c1[nH]ccc2nc(NCc3ccncc3)c(-c3ccccc3)cc12
InChIKey: KRBUNJKMPNSZEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.38, ALogP 3.6, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CC(C)(C)CNc1nc2cc[nH]c(=O)c2cc1-c1ccc(F)cc1
InChIKey: XKOVMYXTXSURCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 325.39, ALogP 4.19, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: RONDYZNQBNBYIU-LPYMAVHISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.7, HBA 4, HBD 3, PSA 90.37, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cccc(S(N)(=O)=O)c1
InChIKey: SEQMPXNPBNAKCA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.48, ALogP 3.14, HBA 5, HBD 1, PSA 107.5, QED 0.69
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)n1
InChIKey: BPEAQTOVXXWKSB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.92, ALogP 2.17, HBA 6, HBD 1, PSA 120.39, QED 0.73
Compound (SMILES): O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(c2ccccc2)CC1
InChIKey: MKBNUPBFSAAINL-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 521.64, ALogP 5.62, HBA 5, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3ccncc3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: ZWFIJURLONJRJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 5.81, HBA 4, HBD 2, PSA 84.08, QED 0.26
Compound (SMILES): O=C(c1ccccc1N1Cn2c(ccc2-c2ccccc2)C1=O)N1CCCCC1
InChIKey: KHHBKFYFMHFBOI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant GPR154 receptor expressed in HEK293 cells assessed as inhibition of neuropeptide S-induced increase of intracellular calcium level by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 4.4, HBA 3, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2N1
InChIKey: LDWHLSQVTFWNET-MGGSYEJESA-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 424.51, ALogP 4.92, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2c1ccccc1
InChIKey: IRGDIBUVFDVVDM-WOSHWMTBSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.6, ALogP 5.73, HBA 4, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: RFNZHYHPUODDJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.33, ALogP 4.43, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): C[C@@H](OCc1ccncc1)C(=O)N1CCC(c2ccc(Cl)cc2F)CC1
InChIKey: QJDIYMTUMQDQJB-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as Ca2+ influx by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.86, ALogP 4.19, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1OCc1ccccc1
InChIKey: KGCGFZVCFSWNLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.57, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: CIPQPOXEZJUEDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 441.52, ALogP 5.06, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)c1ccccc1
InChIKey: KZCKXQNZBWNDPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 401.49, ALogP 5.61, HBA 5, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1
InChIKey: BMFWQCIOYBOEMD-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 537.51, ALogP 5.64, HBA 7, HBD 1, PSA 70.07, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2Cl)CC3)cc1
InChIKey: BHSLYPQDMMBFGB-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.84, ALogP 4.89, HBA 5, HBD 1, PSA 53.94, QED 0.65
Compound (SMILES): CS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIKey: JVAQUSIYGAKOLL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional Assay: HEK293 cells were transfected with human TRPV1 cloned in pcDNA3.1zeo(+) using the Effectene non-liposomal lipid based transfection kit (Qiagen) (hTRPV1/HEK293). hTRPV1/HEK293 cells were routinely grown as monolayers under selection in zeocin (200 μg/mL; Invitrogen) in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, and penicillin/streptomycin (50 units/mL) in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.49, ALogP 3.64, HBA 7, HBD 1, PSA 88.08, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]c([C@H]3CC[C@]4(CC3)CN(c3ccccc3)C(=O)O4)nc2c1
InChIKey: VJDPCRVAZYFIDE-CIEDQVTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.49, HBA 4, HBD 1, PSA 82.01, QED 0.72
Compound (SMILES): N#Cc1ccc2[nH]c([C@H]3CC[C@]4(CC3)CN(c3ccc(F)cc3)C(=O)O4)nc2c1
InChIKey: UXCIUAMOIHCLOR-VVONHTQRSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 4.63, HBA 4, HBD 1, PSA 82.01, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: RMUWRXSDAOJENI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.48, ALogP 4.97, HBA 5, HBD 0, PSA 43.06, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(OC(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: VDVLWPLCWZWLLF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]GW803430 from MCH-1 receptor expressed in CHO-K1 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.48, ALogP 4.85, HBA 6, HBD 0, PSA 52.29, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2Cl)C(c2ccccc2)NC12C(=O)Nc1ccccc12
InChIKey: MAIPLBUKRSVRMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetyl cholinesterase by Ellmann's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 551.04, ALogP 6.06, HBA 5, HBD 2, PSA 76.66, QED 0.32
Compound (SMILES): Cn1c2c(c3ccc(-n4ccc(-c5ccc(Cl)cn5)cc4=O)cc31)CCNC2
InChIKey: OWNIXUOKCZCOOZ-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.87, ALogP 3.69, HBA 5, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CN1CCc2c(n(C)c3cc(-n4ccc(-c5ccc(F)cn5)cc4=O)ccc23)C1
InChIKey: HCKAAUAUOFIPMF-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 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.45, ALogP 3.52, HBA 5, HBD 0, PSA 43.06, QED 0.53
Compound (SMILES): CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(SC)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RUPNKNJSUOGHOL-FTWQHDNSSA-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 410.92, ALogP 2.38, HBA 7, HBD 3, PSA 95.7, QED 0.65
Compound (SMILES): CCSc1cnc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc1
InChIKey: ZGAKKVHNIKKUHR-PKOFMYQESA-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 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.95, ALogP 2.77, HBA 7, HBD 3, PSA 95.7, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(-c2c[nH]c(-c3c(F)cccc3Cl)n2)cc1
InChIKey: AEAUELBNPWOKBW-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.87, ALogP 5.37, HBA 3, HBD 1, PSA 62.82, QED 0.49
Compound (SMILES): OC1CN(CCCCc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: IVXXSCFPBJLDFZ-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 401.55, ALogP 5.18, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): OC1CN(CCCOc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIKey: MUPLYZRZMPPYMK-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 403.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2F)cc1)C(F)(F)F
InChIKey: DVQLPEBKURWLLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.32, ALogP 3.43, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1)C(F)(F)F
InChIKey: OPECELRZYKHDRT-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 398.32, ALogP 4.31, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CCc1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: BKJONPBKARADED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 358.38, ALogP 3.85, HBA 3, HBD 1, PSA 54.37, QED 0.9
Compound (SMILES): CCN1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIKey: WFNJLQOIUGZSCZ-YADHBBJMSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.64, ALogP 2.84, HBA 5, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CC(C)N1C[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2)C1
InChIKey: XTJHZPUPANMRKY-PKTZIBPZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive modulation of human GluA2 flip receptor by FLIPR assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.67, ALogP 3.23, HBA 5, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): Oc1ccc(-c2cn(-c3cncc4ccccc34)nn2)cc1
InChIKey: RSBHXNUBRAAQSU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 288.31, ALogP 3.19, HBA 5, HBD 1, PSA 63.83, QED 0.61
Compound (SMILES): Cn1cnc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1
InChIKey: OHRBGTHVWHYQAM-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 423.5, ALogP 2.2, HBA 6, HBD 1, PSA 96.66, QED 0.61
Compound (SMILES): CC(=O)N1CCN(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)CC1
InChIKey: UNFHRYANZAINHC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.57, ALogP 1.91, HBA 5, HBD 1, PSA 102.39, QED 0.67
Compound (SMILES): CC(C)(CNC(=O)C1(O)CCOCC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: NGLQQPMSIMWKDI-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 489.57, ALogP 2.47, HBA 6, HBD 2, PSA 108.3, QED 0.65
Compound (SMILES): Cn1cccc1CC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIKey: FOYXDHFHQOJUSI-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 482.58, ALogP 3.5, HBA 5, HBD 1, PSA 83.77, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc([N+](=O)[O-])cc1)C1(c2ccc3ccccc3c2)CCNCC1
InChIKey: PLNZPDSXRCJCRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat brain after 1 hr by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.44, ALogP 4.11, HBA 5, HBD 1, PSA 81.47, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.O=C(OCc1ccc(Cl)c(Cl)c1)C1(c2ccc3ccccc3c2)CCNCC1
InChIKey: SXNNAHDOPPUABC-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 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.33, ALogP 5.51, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): Oc1ccccc1-c1cc(Nc2ccc3[nH]ncc3c2)nc(N2CCOCC2)n1
InChIKey: PBCLHBUSCFIBRE-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 3, PSA 99.19, QED 0.49
Compound (SMILES): Oc1ccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)cc1
InChIKey: HMSGOUUGYSKOHH-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 3, PSA 99.19, QED 0.49
Compound (SMILES): c1ccc2c(CNc3ccnc4oc5ccccc5c34)cccc2c1
InChIKey: YYQLLFCNZXWBJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.38, ALogP 5.75, HBA 3, HBD 1, PSA 38.06, QED 0.46
Compound (SMILES): COc1ccc(CNc2ccnc3oc4ccccc4c23)cc1
InChIKey: MNMQBQOLMHVBJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 304.35, ALogP 4.6, HBA 4, HBD 1, PSA 47.29, QED 0.6
Compound (SMILES): Clc1cccc(CNc2ccnc3oc4ccccc4c23)c1
InChIKey: GSEZHGJQFPOIDD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 308.77, ALogP 5.25, HBA 3, HBD 1, PSA 38.06, QED 0.56
Compound (SMILES): Cc1ccccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2
InChIKey: BWSIBMJVLHAOKJ-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 413.59, ALogP 4.08, HBA 5, HBD 0, PSA 45.67, QED 0.76
Compound (SMILES): Cc1nc(C(=O)N2CCCC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1
InChIKey: FXYMZHCQKFWAQZ-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 403.98, ALogP 4.62, HBA 4, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: SSLHBZFYMFYOLS-DZGCQCFKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): C[C@@H](c1ccc(Cl)c(F)c1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIKey: PZOJAPPZAXUOPF-GXTWGEPZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP1 receptor
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 481.95, ALogP 5.48, HBA 4, HBD 1, PSA 76.37, QED 0.52
Compound (SMILES): CCOc1ccc(C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIKey: ZHIMBFQMXUDAGX-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 = 4494 nM (pChEMBL 5.349999904632568)
Descriptors: MW 593.49, ALogP 8.89, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(Cl)Cl)C(=O)N[C@H](C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
InChIKey: UULSCOLFHVNVPK-GVUKDKGQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzipain
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 612.5, ALogP 5.76, HBA 5, HBD 2, PSA 99.06, QED 0.27
Compound (SMILES): O=c1[nH]ccc2nc(N3CCC(F)(F)C3)c(-c3ccc(F)cc3)cc12
InChIKey: RWZFIOPDEVIWLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 345.32, ALogP 3.57, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): CC(Nc1nc2cc[nH]c(=O)c2cc1-c1ccc(F)cc1)c1cc(F)c(Cl)cc1Cl
InChIKey: WBSBRCJNWZWMFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in cell-free system
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 446.28, ALogP 6.35, HBA 3, HBD 2, PSA 57.78, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: FERYJDJBTFZCOH-LPYMAVHISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.7, HBA 4, HBD 3, PSA 90.37, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cccc(S(N)(=O)=O)n1
InChIKey: JIIHFLNYGVNTFP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.47, ALogP 2.54, HBA 6, HBD 1, PSA 120.39, QED 0.69
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccnc(S(N)(=O)=O)c1
InChIKey: FJTVLRBKLVJPNG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.47, ALogP 2.54, HBA 6, HBD 1, PSA 120.39, QED 0.69
Compound (SMILES): CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
InChIKey: KPJQBHAZEKIDFC-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 523.66, ALogP 5.87, HBA 5, HBD 2, PSA 84.08, QED 0.25
Compound (SMILES): Cc1cc(-c2c(CCc3ccccc3)c3cc(OCC(=O)NC(C)(C)c4ccccc4)ccc3[nH]c2=O)on1
InChIKey: BOFQEGROHMEPMB-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 = 2832 nM (pChEMBL 5.550000190734863)
Descriptors: MW 521.62, ALogP 5.71, HBA 5, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): Cc1c(S(C)(=O)=O)c(=O)[nH]c2ccc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)cc12
InChIKey: HYCLBCJCMQNVKC-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 469.35, ALogP 3.24, HBA 5, HBD 2, PSA 105.33, QED 0.58
Compound (SMILES): C[C@H]1C[C@@H](c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21
InChIKey: NRRFDQQIPASXMH-OAGXWDRDSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.53, ALogP 4.7, HBA 4, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): C[C@@H]1C[C@H](c2ccccc2)n2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2N1
InChIKey: HVKXQZMYNPFSIT-DRFBCEGUSA-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 390.53, ALogP 4.38, HBA 4, HBD 2, PSA 58.95, QED 0.82
Compound (SMILES): O=C(COCc1ccccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: WAOGQORHVHHTAW-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.27, ALogP 3.25, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): O=C(COCc1cccnc1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: CCCYRBOSIZXPIH-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.27, ALogP 3.25, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CC(=O)c1cc2ccc(=O)oc2cc1OCCC12CC3CC(CC(C3)C1)C2
InChIKey: WUBVIVKBXNEORA-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 77700 nM (pChEMBL 4.110000133514404)
Descriptors: MW 366.46, ALogP 4.98, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): CC(=O)c1c(OCc2ccccc2)ccc2ccc(=O)oc12
InChIKey: QMLSJCDSHGYBMT-UHFFFAOYSA-N
Target: Zn finger protein (SINGLE PROTEIN), Nicotiana tabacum
UniProt: Q43570
Assay: Inhibition of human recombinant CA12 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 294.31, ALogP 3.57, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): C[C@@H]1Oc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2NC1=O
InChIKey: RBOBRTIZLCZSMH-JTQLQIEISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 399.86, ALogP 4.44, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2cnnc(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: XSGUMQQIDJGCHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 351.41, ALogP 4.16, HBA 7, HBD 2, PSA 81.19, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: XLKQVWPGAKEAGG-PDDUZAPNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.32, ALogP 2.95, HBA 4, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): O=C(CCCCCn1c2ccccc2c2ccccc21)NO
InChIKey: SOMDVJCUFVPZKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 3.86, HBA 3, HBD 2, PSA 54.26, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1
InChIKey: WHAOMFOXCYOXDL-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 539.48, ALogP 4.49, HBA 8, HBD 1, PSA 79.3, QED 0.49
Compound (SMILES): CC(C)c1nc2c(c(Nc3cnc(C(F)(F)F)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: AOWCIDPCBDSTGB-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 497.45, ALogP 5.17, HBA 7, HBD 1, PSA 79.72, QED 0.5