lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC2C4)C3)no1
InChIKey: QOEZMLSBDIWUCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 5.22, HBA 4, HBD 1, PSA 64.36, QED 0.62
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCC2)no1
InChIKey: JZLUUJWAKUHZAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.41, ALogP 4.19, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCC2)no1
InChIKey: OXXLHXHQPVNGIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 4.58, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCC2)no1
InChIKey: YSXOIXMWQLINBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.47, ALogP 4.97, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCC2)no1
InChIKey: PXNXWXIDTURTAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.49, ALogP 5.36, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCCC2)no1
InChIKey: WYYDNWZOELTRCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.52, ALogP 5.75, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): CCCCCOc1ccccc1-c1cc(C(=O)N(CC(C)C)CC(C)C)no1
InChIKey: FNSDKVZUUMMSRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.54, ALogP 5.66, HBA 4, HBD 0, PSA 55.57, QED 0.47
Compound (SMILES): Nc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: KGGXBMDXEFQTGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 304.27, ALogP 3.8, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Nc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
InChIKey: RGSDXZQBZQATQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 236.27, ALogP 2.78, HBA 2, HBD 2, PSA 58.88, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
InChIKey: IAQOZMFHQJFPGY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 2, PSA 58.88, QED 0.65
Compound (SMILES): COc1ccc(-c2cc3c(N)cccc3c(=O)[nH]2)cc1
InChIKey: MMTKUKSRLAPBPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.3, ALogP 2.79, HBA 3, HBD 2, PSA 68.11, QED 0.7
Compound (SMILES): Nc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12
InChIKey: WCRSKGPVBGETES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Cc1cc2c(N)cccc2c(=O)[nH]1
InChIKey: AMUHOKYVYRKPAK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 174.2, ALogP 1.42, HBA 2, HBD 2, PSA 58.88, QED 0.59
Compound (SMILES): CCc1cc2c(N)cccc2c(=O)[nH]1
InChIKey: RCAAJXYONDUGJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 assessed as synthesis of [3H]-ADP-ribose polymers from [3H]-NAD+ by scintillation proximity assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 188.23, ALogP 1.67, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: HPMFMCWGVQDJQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: SEKFZZJSHYKIBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 320.4, ALogP 1.95, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: ROCHYJQHRDSAMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.48, ALogP 2.94, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1
InChIKey: VMVUOOHEBHJELO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 336.4, ALogP 1.65, HBA 7, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1
InChIKey: KNFVNHRBTIJTNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 356.43, ALogP 2.8, HBA 6, HBD 1, PSA 90.87, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)s1
InChIKey: SUSBDOQEFZSXTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.37, ALogP 2.66, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3cccc(Br)c3)nn2)s1
InChIKey: YNSOFSMLBOWLQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.27, ALogP 2.41, HBA 6, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1
InChIKey: SUOSUWXLPRQCMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 331.38, ALogP 1.51, HBA 7, HBD 1, PSA 114.66, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(Cl)c(Cl)c3)nn2)s1
InChIKey: DOHMQSKSQLORCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.26, ALogP 2.95, HBA 6, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(F)c(Cl)c3)nn2)s1
InChIKey: FTBDJPKWQGOUDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.81, ALogP 2.44, HBA 6, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1Cl
InChIKey: CHPPSRXVHUMCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.84, ALogP 2.31, HBA 7, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(I)cc3)nn2)s1
InChIKey: JJWPTVJWSMJVMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 432.27, ALogP 2.25, HBA 6, HBD 1, PSA 90.87, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c(F)c1
InChIKey: LZUOQRPFMHVHNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.45, ALogP 1.19, HBA 8, HBD 1, PSA 125.01, QED 0.7
Compound (SMILES): N#Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1C(F)(F)F
InChIKey: RBPMGTXZIWMAFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.38, ALogP 2.53, HBA 7, HBD 1, PSA 114.66, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccccc3)nn2)s1
InChIKey: UOARDPLCODJNDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 306.37, ALogP 1.64, HBA 6, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GFJMOTDXBODBMP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.6, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XDYVCRAAZIRFNS-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 477.05, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RFTVPSPXEFTMPZ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 477.05, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RSDRRZSLZAUPDY-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 460.59, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YZMYQRUJNPJLOG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 456.63, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCN2CCS(=O)(=O)CC2)c(Cl)c1
InChIKey: SILNVQUZVJOYTP-UVTDQMKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 307.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 416.91, ALogP 1.98, HBA 6, HBD 1, PSA 96.27, QED 0.73
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CFPONYZAVITLFJ-NEKDWFFYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 454.61, ALogP 5.04, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: GSCSSGYOAYJJIU-RBISFHTESA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 489.06, ALogP 5.69, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YILCVYZMGWZDMI-RBISFHTESA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 472.6, ALogP 5.18, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H](C[C@H](C)O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VTCRXKGSWHHHRX-PWUYWRBVSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.64, ALogP 5.35, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): C[C@@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CFPONYZAVITLFJ-QDPGVEIFSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 454.61, ALogP 5.04, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): C[C@@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YILCVYZMGWZDMI-SKCUWOTOSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 472.6, ALogP 5.18, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H](C[C@@H](C)O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VTCRXKGSWHHHRX-FUFSCUOVSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.64, ALogP 5.35, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1
InChIKey: QHHLOQUILWIHPD-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 428.58, ALogP 4.51, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: MOVIWRDBUGATOV-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: SWYDTHIAMWZQFL-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: HTCBPZDCLWJCEI-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 446.57, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: VEPFRORGXQDQSV-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 442.6, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1
InChIKey: DINGUEBHCAGFJR-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.59, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: BXRZLTFFZLBNLH-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.04, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: OWBCQWKVXPTWNE-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 465.04, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: SCSYZVGTVGSWHO-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 448.58, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: RYBSEJJKRWIQHV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.62, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: YSYQQVYTALDEBG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 416.57, ALogP 4.26, HBA 3, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: JNYNQGYEOCHGSW-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: AGZVNMPXTHSCIH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: QCMRWJQKOMPJOC-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 434.56, ALogP 4.39, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)NCCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: IMMJZNNHCPCRRW-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 430.59, ALogP 4.56, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: TWSOJFGJOGAQAX-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 440.59, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CNIIPZZSJXBPPG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 475.03, ALogP 5.31, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: WQOZEWRVEYRTTA-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 475.03, ALogP 5.31, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: GKPAFQFQYVEMJQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.58, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DFHUIBOWKKVBAK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 454.61, ALogP 4.96, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)cc1Cl
InChIKey: DTIJCEKDYNVTSI-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.88, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.73
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1
InChIKey: SODRMNXUKXCMPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.66, ALogP 1.12, HBA 11, HBD 1, PSA 140.53, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(C(=O)N3CCN(C(C)(C)C(N)=O)CC3)c(C)c2n1
InChIKey: QTICLDNEBJPUTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 576.73, ALogP 2.76, HBA 10, HBD 1, PSA 122.71, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: KVHVEZBOOQCIIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 532.65, ALogP 2.72, HBA 10, HBD 1, PSA 114.43, QED 0.42
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(N(C)C3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: MDHQOWGCIBPNHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 579.73, ALogP 1.8, HBA 12, HBD 0, PSA 114.51, QED 0.33
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: PVAHRMVXBZGNMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.7, ALogP 1.77, HBA 12, HBD 1, PSA 123.3, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: KMGKVECMDLRSGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 564.72, ALogP 2.15, HBA 11, HBD 0, PSA 111.27, QED 0.35
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIKey: NAKXCFBVYFGHFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 502.62, ALogP 2.76, HBA 9, HBD 0, PSA 94.2, QED 0.4
Compound (SMILES): Clc1ccc(-n2cc(COCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: OATAFOSOEAZGEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.92, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): Clc1ccc(-n2cc(COCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: STBLFBLDGSWOEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.95, ALogP 4.25, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: HIFJFKUAMBPYFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liquid scintillation counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.92, ALogP 4.28, HBA 4, HBD 0, PSA 24.3, QED 0.64
Compound (SMILES): Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UMGYDBQRRRBPHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liquid scintillation counting
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 394.95, ALogP 4.67, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): Clc1ccc(-n2cc(CCCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MKRMGDJUMMLQKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor after 60 mins by liquid scintillation counting
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.98, ALogP 5.06, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1
InChIKey: UWCJUMUVUHRQQV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 284.41, ALogP 3.21, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): Cc1cc(N)nc(CCCCCCc2cc(C)cc(N)n2)c1
InChIKey: QCPNKHMVANSVGN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 2842 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.43, ALogP 3.6, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 3, PSA 107.14, QED 0.64
Compound (SMILES): O=C1OCc2cc([C@H]3CN4CCN(C(=O)C5CCc6cc(-n7cnnn7)ncc65)C[C@H]4CO3)ccc21
InChIKey: LWJLEEIEJFIXSK-VRTQEHCBSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Thallium Flux Assay: The ROMK channel functional thallium flux assay is performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells are seeded in Poly-D-Lysine microplates and kept in a 37 C.-10% CO2 incubator overnight. On the day of the experiment, the growth media is replaced with the FluxOR reagent loading buffer and incubated, protected from light, at ambient temperature (23-25 C.) for 90 min. The loading buffer is replaced with assay buffer+/-test compound followed by 30 min incubation at ambient temperature, where the Thallium/Potassium stimulant is added to the microplate.Step Protocol  1. Seed HEK-hKir1.1 cells (50 ul at 20,000 cells/well) in 384-well PDL coated Microplates  2. Allow cells to adhere overnight in humidified 37 C./10% CO2 incubator  3. Completely remove cell growth media from microplate and replace with 25 ul loading buffer  4. Incubate Microplate at room temperature, protected form light, for 90 min  5.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.52, ALogP 1.04, HBA 10, HBD 0, PSA 115.57, QED 0.5
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: JOZYIPJFVAJONN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 518.55, ALogP 4.92, HBA 8, HBD 1, PSA 94.7, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C3CC(c4ccccc4)=NO3)n2)cc1
InChIKey: GPBDAISQSIENJA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 422.51, ALogP 3.77, HBA 7, HBD 1, PSA 107.53, QED 0.67
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)ccc1O
InChIKey: SBOBWTGREHDFLR-YSZBQJHXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human coagulation factor 7A
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.47, ALogP 4.16, HBA 4, HBD 4, PSA 91.36, QED 0.4
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccccc2C(=O)O)cc1O
InChIKey: VPRDEDQBTIFZDM-USOMCTOXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human coagulation factor 7A
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 505.57, ALogP 5.52, HBA 5, HBD 5, PSA 128.66, QED 0.18
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2cccc(C(=O)O)c2)cc1O
InChIKey: VPXYFCGMNYLWOG-USOMCTOXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human coagulation factor 7A
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 505.57, ALogP 5.52, HBA 5, HBD 5, PSA 128.66, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: KZTDMJBCZSGHOG-XJIZABAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]IBNtxA from MOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1228.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CMLZKSBRKCVZFQ-XJIZABAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]IBNtxA from MOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1338.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PLEWPETUXJJPAG-ZROXWVHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]IBNtxA from MOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1242.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HBJAMLZONVXFEV-ZROXWVHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]IBNtxA from MOR-1 (unknown origin) transfected in CHO cells after 90 mins by competitive binding assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1352.39
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: SQAVTBVSLRAJAT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of full length recombinant human His-tagged IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 287.3, ALogP 3.59, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): COc1cc([C@@H]2Nc3ccc(C(=N)N)cc3[C@H]3c4ccccc4C[C@H]32)c(-c2ccc(C(=O)O)cc2)cc1O
InChIKey: UZOHOGNUODEPEP-USOMCTOXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human coagulation factor 7A
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.57, ALogP 5.52, HBA 5, HBD 5, PSA 128.66, QED 0.18
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2cc([N+](=O)[O-])ccc12
InChIKey: ZOKSKHWGOAWJSA-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)n2nc(C#N)c3ccccc32)c1
InChIKey: KRFSMLDUZFVINX-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: DGCKICNEBFFWGE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using benzonyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.28, ALogP 2.42, HBA 7, HBD 0, PSA 104.33, QED 0.42
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: WQDQVYGCTAVNKI-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.31, ALogP 2.73, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: XCGFGRFEADLGDR-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.33, ALogP 3.12, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc([N+](=O)[O-])cc12
InChIKey: SIYHDAGPPJTNHW-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 369.33, ALogP 2.82, HBA 8, HBD 0, PSA 113.56, QED 0.39
Compound (SMILES): CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc([N+](=O)[O-])cc12
InChIKey: WFLDVBITVQPULG-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 345.34, ALogP 2.87, HBA 8, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BRRKZDRFDMYVGP-JZYVYDRUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HCZNYXWSHKDVMC-BRPSZJMVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 182.27, ALogP 0.37, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SESASZSELWFBAR-URLYPYJESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-YNTFGVKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-ABIFROTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-PEBLOWIWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-GEPGNKONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64