lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: WRPMRWOBRNCHOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: XKLZYWHDWOKHAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: ZHFFQAOQHPYQBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2cccc(Cl)c2)n(C)c1=O
InChIKey: SZYMIXUSFLOHHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: VLOOMVYYAMOVKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 408.29, ALogP 2.19, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: JOGQAQJIYJZZIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: OAGXGJQRRLTTRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.95, ALogP 0.65, HBA 9, HBD 0, PSA 88.61, QED 0.56
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Nc3ccccn3)cc2o1
InChIKey: CAFKZKFRCCJOGZ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.52, ALogP 4.4, HBA 9, HBD 3, PSA 119.71, QED 0.36
Compound (SMILES): COc1ccc(N(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)c2ccccc2)cc1
InChIKey: XWCWGOOBIPAWPA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 600.68, ALogP 6.64, HBA 9, HBD 3, PSA 136.36, QED 0.19
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2o1
InChIKey: BYRHPRULWSAPEN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 512.55, ALogP 5.04, HBA 8, HBD 4, PSA 135.92, QED 0.26
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccccc3)cc2o1
InChIKey: YBCVTAPACPAIHY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 479.54, ALogP 4.51, HBA 8, HBD 3, PSA 123.89, QED 0.34
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2o1
InChIKey: UMUYJUJVGHEUEB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.54, ALogP 5.53, HBA 8, HBD 3, PSA 123.89, QED 0.26
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(NC(=O)c3ccc(F)cc3)cc2o1
InChIKey: XMPOFQWNHXAUKI-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 497.53, ALogP 4.65, HBA 8, HBD 3, PSA 123.89, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIKey: DNCIXRCFBREULX-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.57, ALogP 4.52, HBA 9, HBD 3, PSA 133.12, QED 0.3
Compound (SMILES): CS(=O)(=O)Oc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIKey: TZZFYOGWUOWOGF-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.51, ALogP 2.6, HBA 10, HBD 2, PSA 138.16, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIKey: HBNSNTMPHHIWMG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 466.55, ALogP 4.94, HBA 8, HBD 2, PSA 104.02, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1cc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2cc1O
InChIKey: HEGWGYMPEWQJKH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.53, ALogP 3.1, HBA 9, HBD 4, PSA 144.12, QED 0.35
Compound (SMILES): CN(C)COc1cccc(-c2cnc(N)c(-c3nc4cccc(-c5ccccn5)c4o3)c2)c1
InChIKey: YCXFPGDYWCWXNN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 437.5, ALogP 5.1, HBA 7, HBD 1, PSA 90.3, QED 0.37
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)NCCN3CCOCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1
InChIKey: ZZWUNJYKCGIZAG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 520.59, ALogP 4.26, HBA 8, HBD 2, PSA 119.4, QED 0.33
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccc4cn[nH]c4c3)c2o1
InChIKey: DPNLVBWAENVDBU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.54, ALogP 4.51, HBA 9, HBD 4, PSA 143.7, QED 0.28
Compound (SMILES): COc1ccc(-c2c(O)ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc23)cc1
InChIKey: XAYAFGJIOMUDQP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 482.54, ALogP 4.64, HBA 9, HBD 3, PSA 124.25, QED 0.33
Compound (SMILES): CCc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1O
InChIKey: XECYRWNAQVMLFN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 404.47, ALogP 3.53, HBA 8, HBD 3, PSA 115.02, QED 0.48
Compound (SMILES): COc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1-c1ccc2cn[nH]c2c1
InChIKey: DGENQWNFZVMRFD-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 506.57, ALogP 4.81, HBA 9, HBD 3, PSA 132.7, QED 0.3
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCCCC3)ccc2o1
InChIKey: POEIXYXZODKFHQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.56, ALogP 4.25, HBA 8, HBD 2, PSA 98.03, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCOCC3)ccc2o1
InChIKey: MVKJYDLGKHBOHH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 445.53, ALogP 3.1, HBA 9, HBD 2, PSA 107.26, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCCC3)ccc2o1
InChIKey: MAYPHVLMYWKQPA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.53, ALogP 3.86, HBA 8, HBD 2, PSA 98.03, QED 0.51
Compound (SMILES): CN(c1ccccc1)c1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: STCVPPFPTPKWLH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.56, ALogP 5.03, HBA 8, HBD 2, PSA 98.03, QED 0.38
Compound (SMILES): Clc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: GPLJHNLLDGQNDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: DGNMYXGLQJVLLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(CCCc2ccccc2)CC1
InChIKey: WGGWRKFUAXNQEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Oc2ccc(F)cc2)CC1
InChIKey: JSMRXCGAVGVEDR-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.34, ALogP 4.59, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC(Oc2ccc(F)cc2)C1
InChIKey: BFLPLSPELJPCJL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 355.29, ALogP 3.81, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1
InChIKey: CSSXFCMIJIHVOO-AWEZNQCLSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human hepatic lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 369.31, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@@H](Oc2ccc(F)cc2)C1
InChIKey: CSSXFCMIJIHVOO-CQSZACIVSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 369.31, ALogP 4.2, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Cc2ccc(F)cc2)C1
InChIKey: FEMUMJGMWHWYBP-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 367.34, ALogP 4.61, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIKey: LISONRCHUBYJHC-LBPRGKRZSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.31, ALogP 4.48, HBA 4, HBD 1, PSA 62.66, QED 0.74
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(Cl)nc2)C1
InChIKey: CQVWDIDVCZICRP-LBPRGKRZSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 31590 nM (pChEMBL 4.5)
Descriptors: MW 386.76, ALogP 4.11, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cc2)C1
InChIKey: UTQCPCDRZXGQQU-HNNXBMFYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 383.34, ALogP 4.34, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCC2CC2)C1
InChIKey: WCOPSKRHLIRJBK-LBPRGKRZSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.32, ALogP 3.41, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCC2CC2)C1
InChIKey: GUJCMFXVYDCAJJ-ZDUSSCGKSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 343.35, ALogP 3.8, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: AXFIBHMJKBPZTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 349.39, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2OC)n(C)c1=O
InChIKey: JPSHMMIAEATEIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O
InChIKey: JOAYKSVANSXOGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(OC)cc2)n(C)c1=O
InChIKey: IBNPMFWURGXLHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O
InChIKey: VGXFESCMULLWNQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 0.34, HBA 8, HBD 0, PSA 77.95, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIKey: AGZVWXGMVQOACX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 1, HBA 8, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: JPWWLARJGBYSLT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.42, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: WXFOODWTBXEZGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 0.69, HBA 8, HBD 1, PSA 85.29, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(C)c1=O
InChIKey: POSAETBGNVHIOB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 0.99, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O
InChIKey: MBNOCJYUIBWAQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 1.01, HBA 10, HBD 0, PSA 92.75, QED 0.49
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cccs2)n(C)c1=O
InChIKey: ITEITABOOPXFSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 1.04, HBA 8, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: VIELPDBTJAVHAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 0.29, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: LSVIGDGSTBSSRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.07, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCO2)n(C)c1=O
InChIKey: WQKHTVIZZFNQSY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP -0.08, HBA 8, HBD 0, PSA 74.29, QED 0.73
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O
InChIKey: JGAXLZVTNMDVRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 1.32, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: ZGNSJTKYFPAARE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 1.4, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(CC)c1=O
InChIKey: ODHTZSWVQCWNPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 2.08, HBA 7, HBD 0, PSA 65.06, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CC)c1=O
InChIKey: QXTXSAISAPWLPF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 1.65, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2[nH]c([C@]34C[C@@H]5C[C@H](C[C@H]3C5)C4)nc2n(C)c1=O
InChIKey: JNILKZBFDIKTIT-IOOBAMJDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 300.36, ALogP 1.04, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: XXGJQSLIDOPLEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 329.33, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: DIUGFASVSFQUSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.36, ALogP 1.21, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O
InChIKey: LLHBPYMLCGCMOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 1.08, HBA 8, HBD 0, PSA 74.29, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O
InChIKey: QCNBBPGRAQMBJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.26, ALogP 1.83, HBA 7, HBD 0, PSA 65.06, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)cc(OC)c2)n(C)c1=O
InChIKey: HDWCQZONLVDJQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 1.09, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C(C)C)cc2)n(C)c1=O
InChIKey: JEAZQBXVMIQRBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 2.2, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc([18F])cc3)c(=O)[nH]c12
InChIKey: JQYZYQKWXGNSIW-VNRZBHCFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 398.43, ALogP 3.78, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccc(O[11CH3])cc2)c1
InChIKey: NXODIUKWAVUFGF-YHKMRCRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCO
InChIKey: NXDJTNCIWLJTFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 523.36, ALogP 5.31, HBA 6, HBD 2, PSA 93.18, QED 0.3
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCO
InChIKey: FWJNZURGGKKAKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 444.47, ALogP 4.55, HBA 6, HBD 2, PSA 93.18, QED 0.38
Compound (SMILES): O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCO
InChIKey: HRHVPYASSNAGMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 460.92, ALogP 5.06, HBA 6, HBD 2, PSA 93.18, QED 0.35
Compound (SMILES): N#Cc1cc(F)ccc1-c1noc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CCO)n1
InChIKey: KCLCEHHQUKPSSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 469.48, ALogP 4.42, HBA 7, HBD 2, PSA 116.97, QED 0.36
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCCO
InChIKey: GUAJCLOVZCTWOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.39, ALogP 5.7, HBA 6, HBD 2, PSA 93.18, QED 0.27
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCCO
InChIKey: UXQHBETZKUXWDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.49, ALogP 4.94, HBA 6, HBD 2, PSA 93.18, QED 0.34
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCCCO
InChIKey: JWFYXZLYYOPUMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.42, ALogP 6.09, HBA 6, HBD 2, PSA 93.18, QED 0.22
Compound (SMILES): O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCO
InChIKey: HQBSLYIRHKBWIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 474.95, ALogP 5.45, HBA 6, HBD 2, PSA 93.18, QED 0.31
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCF
InChIKey: LNYHVDOVNSAWJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.35, ALogP 6.29, HBA 5, HBD 1, PSA 72.95, QED 0.27
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCF
InChIKey: JOOWQDRRSLVPOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.46, ALogP 5.52, HBA 5, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCF
InChIKey: WLNVLXKDOJOMMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.91, ALogP 6.04, HBA 5, HBD 1, PSA 72.95, QED 0.32
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)c3ccccc3n4CCF)n2)cc1
InChIKey: YPJRLOYWRJSRIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.49, ALogP 5.69, HBA 5, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): O=C(CCc1nc(-c2ccc(Br)cc2F)no1)Nc1ccc2c(c1)c1ccccc1n2CCF
InChIKey: WNKSTPLOTUVZLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 525.35, ALogP 6.29, HBA 5, HBD 1, PSA 72.95, QED 0.27
Compound (SMILES): N#Cc1cc(F)ccc1-c1noc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CCF)n1
InChIKey: NXZXPZLVPNFNQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.47, ALogP 5.4, HBA 6, HBD 1, PSA 96.74, QED 0.34
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCCF
InChIKey: MTVJLCSYOSHJST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 539.38, ALogP 6.68, HBA 5, HBD 1, PSA 72.95, QED 0.24
Compound (SMILES): O=C(CCCc1nc(-c2ccc(F)cc2Br)no1)Nc1ccc2c(c1)c1ccccc1n2CCF
InChIKey: IJDFLEWCZVDEER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 539.38, ALogP 6.68, HBA 5, HBD 1, PSA 72.95, QED 0.24
Compound (SMILES): CCCCO[C@H]1CCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1
InChIKey: ZJERTTHVMYYXMT-LBPRGKRZSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human hepatic lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 24110 nM (pChEMBL 4.619999885559082)
Descriptors: MW 331.33, ALogP 3.8, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1
InChIKey: NBGRERFNOKZQLO-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of full length human endothelial lipase transfected in HEK293 cells using PED-A1 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.34, ALogP 3.59, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cn2)C1
InChIKey: JQJOSZDFOQAZBZ-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using HDL as substrate assessed as release of free fatty acids preincubated for 30 mins followed by substrate addition measured after 2 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ncccc2F)C1
InChIKey: CSXBQYDHJOFYLI-LBPRGKRZSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using HDL as substrate assessed as release of free fatty acids preincubated for 30 mins followed by substrate addition measured after 2 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2cncc(F)c2)C1
InChIKey: JZCMITUYTDQFCX-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using HDL as substrate assessed as release of free fatty acids preincubated for 30 mins followed by substrate addition measured after 2 hrs
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCOCc2ccccc2)C1
InChIKey: AAPFSKSRMZARSC-KRWDZBQOSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 409.4, ALogP 4.22, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCO)C1
InChIKey: PJUBSGDNEKCBMR-JTQLQIEISA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 319.28, ALogP 1.99, HBA 4, HBD 2, PSA 70, QED 0.87
Compound (SMILES): CCOCCO[C@H]1CCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1
InChIKey: DXHFGNCUBPELBX-LBPRGKRZSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.33, ALogP 3.04, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): COCCOCCO[C@H]1CCN(c2ccc(C(F)(F)F)cc2C(=O)O)C1
InChIKey: UOYAVLSPLZCKSU-ZDUSSCGKSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human hepatic lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 88310 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.36, ALogP 2.66, HBA 5, HBD 1, PSA 68.23, QED 0.67
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCCN2CCOCC2)C1
InChIKey: AQZRDSIWABPBRF-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.39, ALogP 2.33, HBA 5, HBD 1, PSA 62.24, QED 0.81
Compound (SMILES): Fc1ccc(O[C@H]2CCN(c3ccc(C(F)(F)F)cc3-c3nnn[nH]3)C2)cc1
InChIKey: OZOLYNAPOLFWJZ-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.34, ALogP 3.68, HBA 5, HBD 1, PSA 66.93, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1
InChIKey: DLXSNQAEEZFFMD-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 3.15, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): CC(=O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1
InChIKey: OTYUAGUOUSTWBX-INIZCTEOSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.42, ALogP 3.33, HBA 5, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CC(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1
InChIKey: JTWFOVKRVUEGDP-INSVYWFGSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 369.36, ALogP 4.56, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NCC1CC1
InChIKey: GGTFFEIEMYKYNU-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human hepatic lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 259.23, ALogP 3.23, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)n2)cc1
InChIKey: YWNCCNKYQMJDTQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 619.81, ALogP 5.57, HBA 7, HBD 2, PSA 103.87, QED 0.22
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)n1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: KFSQJTNIVZWMKN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.68, ALogP 6.14, HBA 4, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: UCQJBAUFWHOQDV-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 511.63, ALogP 5.12, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: IHSKHCSVAGJQOH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.69, ALogP 5.59, HBA 6, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): O=C(Nc1nsc(-c2ccccc2)n1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: OPFBFRMTRJVQAP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 527.69, ALogP 5.59, HBA 6, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: LQIDCJLIQRBPRI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 527.69, ALogP 5.59, HBA 6, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: WQRWPKOUJGCXMK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.71, ALogP 6.2, HBA 5, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(F)s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: CDWCDBKFXMNEJD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 544.7, ALogP 6.34, HBA 5, HBD 1, PSA 57.7, QED 0.25
Compound (SMILES): CS(=O)(=O)c1sc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)nc1-c1ccccc1
InChIKey: HKLMCLUHHHMRLX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 604.8, ALogP 5.6, HBA 7, HBD 1, PSA 91.84, QED 0.24
Compound (SMILES): N#Cc1sc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)nc1-c1ccccc1
InChIKey: RZMMCSLLKMFQSA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.72, ALogP 6.07, HBA 6, HBD 1, PSA 81.49, QED 0.26
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(Cl)s1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIKey: XOXXXJBSQAAXEN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.15, ALogP 6.85, HBA 5, HBD 1, PSA 57.7, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2Cl)cc1
InChIKey: DWXQINXFFZFEND-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 654.26, ALogP 6.22, HBA 7, HBD 2, PSA 103.87, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)sc2Cl)cc1
InChIKey: CXUMJZPVJWIKRT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 640.23, ALogP 5.5, HBA 7, HBD 2, PSA 117.86, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nsc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)n2)cc1
InChIKey: LPXWVCOHAWUFQZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 620.8, ALogP 4.96, HBA 8, HBD 2, PSA 116.76, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nsc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)n2)cc1
InChIKey: CCRIZQAFGGNNSQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.77, ALogP 4.24, HBA 8, HBD 2, PSA 130.75, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NC(=O)N(CCC(c3ccccc3F)c3ccccc3F)CCN3CCOCC3)sc2Cl)cc1
InChIKey: DFQQZWBQDDXPNU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 676.21, ALogP 5.78, HBA 7, HBD 2, PSA 117.86, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NC(=O)N(CCC(c3cccc(F)c3)c3cccc(F)c3)CCN3CCOCC3)sc2Cl)cc1
InChIKey: JKUMLYNPXWSWOT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 676.21, ALogP 5.78, HBA 7, HBD 2, PSA 117.86, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NC(=O)N(CCC(c3ccc(F)cc3)c3ccc(F)cc3)CCN3CCOCC3)sc2Cl)cc1
InChIKey: QCDLMADYWHJZRQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 676.21, ALogP 5.78, HBA 7, HBD 2, PSA 117.86, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCC(c3ccc(F)cc3)c3ccc(F)cc3)CCN3CCOCC3)sc2Cl)cc1
InChIKey: LXXGTJCULKOZOM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activation of human CaSR
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 690.24, ALogP 6.5, HBA 7, HBD 2, PSA 103.87, QED 0.18