lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(=O)n(CC(O)c2ccccc2)nc1O
InChIKey: QIYXDLCDMZKCFU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 249.23, ALogP -0.63, HBA 6, HBD 3, PSA 108.21, QED 0.67
Compound (SMILES): O=c1[nH]c(=S)n(CCc2ccccc2)nc1O
InChIKey: UEFIHGXLZYYIFA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 249.29, ALogP 1.25, HBA 5, HBD 2, PSA 70.91, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccc2)cc1O
InChIKey: QLECPKDOBXXLQR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 232.24, ALogP 0.48, HBA 4, HBD 2, PSA 75.09, QED 0.81
Compound (SMILES): O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2)CCC1
InChIKey: BOHOWRMNYYPMPP-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Binding affinity to FTO (unknown origin) (31 to 505 residues) expressed in Escherichia coli BL21 (DE3) by ITC method
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.77, ALogP 3.81, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): COc1ccc(CN2C=NC3CN(C(=O)C(c4ccccc4)c4ccccc4)C(C(=O)O)CC32)cc1C
InChIKey: PEHBGEUHZVBQKM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat AT2 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.6, ALogP 4.1, HBA 5, HBD 1, PSA 82.44, QED 0.53
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(Cl)cc1
InChIKey: WIYIPGMVHHSYMD-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.97, ALogP 3.56, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)NCc1ccc(Cl)cc1
InChIKey: NHKDFNOWLZHQOV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.91, ALogP 4.01, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccncc2)cc1)NCc1ccc(Cl)cc1
InChIKey: FBILUWKJBDHEKT-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.85, ALogP 3.68, HBA 4, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1)NCc1ccc(Cl)cc1
InChIKey: GLMONSBFQWPZMZ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.99, ALogP 3.95, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)NCc1ccc(Cl)cc1
InChIKey: DVMXCDWAXJJRJA-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.39, ALogP 4.17, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccc(Cl)cc1
InChIKey: FEONDTSMDJVUGQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.91, ALogP 3.84, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCc1ccccc1
InChIKey: RQCSCGRWUBKTII-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.55, ALogP 2.95, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccccc1
InChIKey: NWKRQKGWRQQSMU-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 424.52, ALogP 2.9, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1
InChIKey: YKXRJVYDPNWMEQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 454.55, ALogP 2.91, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(Br)cc1
InChIKey: CZAFIFBJBFDMTP-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.42, ALogP 3.67, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(F)cc1
InChIKey: SYKVYECTCDWLMD-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.51, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1cccc(F)c1
InChIKey: LLRGHYJDGGECIU-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 442.51, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1
InChIKey: NFYQROMAIFABJS-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 410.5, ALogP 3.23, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(Cl)cc1
InChIKey: ZHSOIOUWYDDSJI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 444.94, ALogP 3.88, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(F)cc1
InChIKey: KWJNXEMHHUQMNT-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 428.49, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1
InChIKey: XITKNHLDYGUFKC-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.52, ALogP 3.23, HBA 5, HBD 2, PSA 93.73, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: DUNIKJRCHPFJKY-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.52, ALogP 3.23, HBA 5, HBD 2, PSA 93.73, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: HIHLXGDICDBJBK-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.52, ALogP 3.53, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: NURSUPKKVBTPQG-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.49, ALogP 3.13, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): N#Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: OBYQJDBLXIBZCB-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.1, HBA 5, HBD 2, PSA 108.29, QED 0.54
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1OC(F)(F)F
InChIKey: XLHGMYQRCAHOKD-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.49, ALogP 4.12, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1
InChIKey: LFVQWBDDBQEISM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 440.52, ALogP 3.23, HBA 5, HBD 2, PSA 93.73, QED 0.5
Compound (SMILES): COc1cc(F)ccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: JVKDQMAGTOXLKQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells using C6-NBD-Cer and DMPC as substrate after 2 hrs by fluorescent HPLC-based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.51, ALogP 3.37, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): Cc1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: FYFSMOVBXVLWHE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 16720 nM (pChEMBL 4.78000020980835)
Descriptors: MW 309.36, ALogP 2.48, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): Clc1cccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)c1
InChIKey: UINVFBBOWHKINX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.78, ALogP 2.83, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Clc1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: QFRWAGSZXCQHBD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 329.78, ALogP 2.83, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Clc1ccccc1-c1csc(-n2cc(-c3nnn[nH]3)cn2)n1
InChIKey: YRNIGBGRMQASRF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 329.78, ALogP 2.83, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Fc1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: LKMCFTQDIARYFG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 313.32, ALogP 2.31, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): Fc1cccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)c1
InChIKey: IHIHPZBXMJQSBT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 313.32, ALogP 2.31, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): Fc1ccccc1-c1csc(-n2cc(-c3nnn[nH]3)cn2)n1
InChIKey: HMSXYYYTWGQSCT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 313.32, ALogP 2.31, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: LSAVDEWOBSLJGA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 340.33, ALogP 2.08, HBA 9, HBD 1, PSA 128.31, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)c1
InChIKey: GNRZLFBQKIWRTR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 340.33, ALogP 2.08, HBA 9, HBD 1, PSA 128.31, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1csc(-n2cc(-c3nnn[nH]3)cn2)n1
InChIKey: XBTOPUQWHMBYJV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 340.33, ALogP 2.08, HBA 9, HBD 1, PSA 128.31, QED 0.44
Compound (SMILES): Cc1cccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)c1
InChIKey: CHMBXISHNYTOKL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 14490 nM (pChEMBL 4.840000152587891)
Descriptors: MW 309.36, ALogP 2.48, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): Cc1ccccc1-c1csc(-n2cc(-c3nnn[nH]3)cn2)n1
InChIKey: ZKUSGCJJBWRATE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 16620 nM (pChEMBL 4.78000020980835)
Descriptors: MW 309.36, ALogP 2.48, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): COc1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: PLWQMYDSSJJNNV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 25620 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.36, ALogP 2.18, HBA 8, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): COc1cccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)c1
InChIKey: CSFNAIBGRBBMOT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 25110 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.36, ALogP 2.18, HBA 8, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): COc1ccccc1-c1csc(-n2cc(-c3nnn[nH]3)cn2)n1
InChIKey: YZRHHOMSYGADKV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 28020 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.36, ALogP 2.18, HBA 8, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): CC(=O)CC1c2c(ccc3c2OCO3)C=C2c3cc4c(cc3CCN21)OCO4
InChIKey: WFOACGQBBBLAIM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Transactivation of XBP1 (unknown origin) transfected in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.4, ALogP 3.53, HBA 6, HBD 0, PSA 57.23, QED 0.8
Compound (SMILES): C=C(C(C)=O)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3.[Cl-]
InChIKey: YPZRDXUBXUFGQX-UHFFFAOYSA-M
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Transactivation of XBP1 (unknown origin) transfected in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.43, ALogP 3.72, HBA 5, HBD 0, PSA 57.87, QED 0.48
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3N)CC1
InChIKey: UZJPLVWMJIMFHG-RUZDIDTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.59, ALogP 4.47, HBA 3, HBD 1, PSA 49.57, QED 0.77
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1)c1ccccc1
InChIKey: PWUFZWNSZQVLFV-RUZDIDTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.59, ALogP 4.68, HBA 3, HBD 1, PSA 49.57, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1
InChIKey: VBCZHLDOYLCXOK-XMMPIXPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu-opioid receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.56, ALogP 4.43, HBA 3, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2c3cc(/N=C(\C)N(C)Cc4ccc(F)cc4)ccc3C[C@H]2O)cc1
InChIKey: VUHFTOXCJSJPEQ-WIVNOQECSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 461.54, ALogP 4.4, HBA 4, HBD 2, PSA 74.16, QED 0.42
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(C)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: YMTIKNJPMOZWQC-KKCBMOPLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.54, ALogP 4.7, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: KZQKEAJBBOIGDO-PGBCRKCBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 499.51, ALogP 5.41, HBA 3, HBD 2, PSA 64.93, QED 0.28
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
InChIKey: KOQVBYSCBCRVQJ-SVUXJTORSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.61, ALogP 6.06, HBA 3, HBD 2, PSA 64.93, QED 0.25
Compound (SMILES): CN1CCCC/C1=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2
InChIKey: CBFLRMQXLNKWDG-XUQUBCKISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.36, ALogP 3.98, HBA 3, HBD 2, PSA 64.93, QED 0.76
Compound (SMILES): O=c1[nH]c2ncn(Cc3ccccc3)c2c(=O)n1O
InChIKey: UPCWECPFBVRPRB-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 258.24, ALogP 0.17, HBA 6, HBD 2, PSA 92.91, QED 0.64
Compound (SMILES): O=c1[nH]c2ncn(C3CCCCC3)c2c(=O)n1O
InChIKey: AQSLVVAGRVWNNM-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.26, ALogP 0.63, HBA 6, HBD 2, PSA 92.91, QED 0.73
Compound (SMILES): O=c1[nH]c2ncn(Cc3ccccn3)c2c(=O)n1O
InChIKey: BXVIXXCUEAJVED-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 259.23, ALogP -0.43, HBA 7, HBD 2, PSA 105.8, QED 0.61
Compound (SMILES): O=c1[nH]c2ncn(Cc3cccnc3)c2c(=O)n1O
InChIKey: ALBGHTKLFNLZMH-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 259.23, ALogP -0.43, HBA 7, HBD 2, PSA 105.8, QED 0.61
Compound (SMILES): O=c1[nH]c2ncn(Cc3ccncc3)c2c(=O)n1O
InChIKey: KAGAFRMBDGELJJ-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 259.23, ALogP -0.43, HBA 7, HBD 2, PSA 105.8, QED 0.61
Compound (SMILES): O=c1[nH]c2ncn(CCCc3ccccc3)c2c(=O)n1O
InChIKey: SKJRMDARIDUDJO-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 286.29, ALogP 0.76, HBA 6, HBD 2, PSA 92.91, QED 0.69
Compound (SMILES): CCCCOCCCn1cnc2[nH]c(=O)n(O)c(=O)c21
InChIKey: KRVTWBWNBUGKOM-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 282.3, ALogP 0.33, HBA 7, HBD 2, PSA 102.14, QED 0.56
Compound (SMILES): O=c1[nH]c2ncn(CCc3cccs3)c2c(=O)n1O
InChIKey: IUUFKCMEKHRZTO-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 278.29, ALogP 0.43, HBA 7, HBD 2, PSA 92.91, QED 0.68
Compound (SMILES): O=c1[nH]c2ncn(CCOc3ccccc3)c2c(=O)n1O
InChIKey: UGXPPMHVOXYAKN-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 288.26, ALogP 0.2, HBA 7, HBD 2, PSA 102.14, QED 0.67
Compound (SMILES): O=c1[nH]c2ncn(CCc3ccccc3)c2c(=O)n1O
InChIKey: GCUIPJVTHMMXQC-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.26, ALogP 0.37, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): O=c1[nH]c2ncn(CCc3ccccn3)c2c(=O)n1O
InChIKey: GMMRACBVDJXXRU-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.25, ALogP -0.24, HBA 7, HBD 2, PSA 105.8, QED 0.64
Compound (SMILES): Cn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: MZPIGKQZSXYQQK-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.29, ALogP 0.38, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): O=c1c2c(ncn2CCc2ccccc2)n(CCCc2ccccc2)c(=O)n1O
InChIKey: ZWLOFVLXNOZKNG-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.44, ALogP 2.47, HBA 7, HBD 1, PSA 82.05, QED 0.49
Compound (SMILES): CCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: AVBQYYJZMJKIAP-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 300.32, ALogP 0.86, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): CCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: QJZWLILWASSSHU-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.4, ALogP 2.03, HBA 7, HBD 1, PSA 82.05, QED 0.53
Compound (SMILES): CC(C)CCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: WCSKFJQTKVFPMJ-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.43, ALogP 2.28, HBA 7, HBD 1, PSA 82.05, QED 0.66
Compound (SMILES): CCCCCCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: MAYFSZKATLHDLG-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 3.59, HBA 7, HBD 1, PSA 82.05, QED 0.4
Compound (SMILES): CCCCCCCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: YVVYEMSBMRNOTE-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 412.53, ALogP 3.98, HBA 7, HBD 1, PSA 82.05, QED 0.36
Compound (SMILES): CCCCCCCCCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: ZUWQRQPOYBDHOI-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 440.59, ALogP 4.76, HBA 7, HBD 1, PSA 82.05, QED 0.29
Compound (SMILES): O=c1c2c(ncn2CCc2ccccc2)n(Cc2ccccc2)c(=O)n1O
InChIKey: LGXVVAZFZIWFJR-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 362.39, ALogP 1.89, HBA 7, HBD 1, PSA 82.05, QED 0.55
Compound (SMILES): CN(C)CCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
InChIKey: ITTTVNWVCMFMMP-UHFFFAOYSA-N
Target: Poly(A)-specific ribonuclease PARN (SINGLE PROTEIN), Homo sapiens
UniProt: O95453
Assay: Inhibition of PARN (unknown origin)
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 357.41, ALogP 0.79, HBA 8, HBD 1, PSA 85.29, QED 0.63
Compound (SMILES): O=c1c2c(ncn2CCc2ccccc2)n(CCN2CCOCC2)c(=O)n1O
InChIKey: XDMUHKKYUNALHW-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.42, ALogP 0.17, HBA 9, HBD 1, PSA 94.52, QED 0.61
Compound (SMILES): O=c1[nH]c(=O)c2c(ncn2Cc2ccccc2)[nH]1
InChIKey: XDUTVTQACWYOMX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 242.24, ALogP 0.46, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): O=c1[nH]c2ncn(CCc3ccccc3)c2cc1O
InChIKey: UYIBJVHFPVYPRA-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.28, ALogP 1.67, HBA 4, HBD 2, PSA 70.91, QED 0.75
Compound (SMILES): O=c1[nH]c2ncsc2c(=O)n1O
InChIKey: KGNODANMWUBAAW-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 185.16, ALogP -0.62, HBA 6, HBD 2, PSA 87.98, QED 0.54
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)CC(O)Cc1ccccc1
InChIKey: PXCIIAJSUSWLSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 308.42, ALogP 2, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CNC(=O)OCCC(C)N(C)CCc1ccccc1
InChIKey: RCAMFZAJXYGQOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(C)N(C)CCCc1ccccc1
InChIKey: SOYHHVDLCFHOGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CN(C)C(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: DYONOBMIBQRDPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.42, ALogP 3.03, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: NMEPPBFOUHRVDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.45, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CN(C)C(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: NNEJPWXAQWMXIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.48, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(C)C(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: UKDDGECBQDAWQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.42, ALogP 2.52, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CN(C)C(=O)OCCC(COc1ccccc1)N(C)C
InChIKey: RBURVZGCEZMEJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 2.08, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CN(C)C(=O)OCCC(COc1ccc(F)cc1)N(C)C
InChIKey: GYGPLTDRQGXSGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 298.36, ALogP 2.22, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CN(C)C(=O)OCCC(COc1ccccn1)N(C)C
InChIKey: QWIKKUDWSUUIOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 1.48, HBA 5, HBD 0, PSA 54.9, QED 0.76
Compound (SMILES): CN(C)C(=O)OCCC(COCc1ccccc1)N(C)C
InChIKey: LQCPFWLAQSKAJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.39, ALogP 2.22, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CN(C)C(=O)OCCC(COc1nccs1)N(C)C
InChIKey: PWUDNIPBEDCJJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.38, ALogP 1.54, HBA 6, HBD 0, PSA 54.9, QED 0.76
Compound (SMILES): CNC(=O)OCCC(CCc1ccccc1)N(C)C
InChIKey: GZKKEWGBUYVYBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.37, ALogP 2.3, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CNC(=O)OCCC(CCCc1ccccc1)N(C)C
InChIKey: ALBLPWJXHPQGKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.4, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CNC(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIKey: ACNLECJOXSDIBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.42, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CNC(=O)OCCC(CCCCCc1ccccc1)N(C)C
InChIKey: WHVOFYINXGCBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 306.45, ALogP 3.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CNC(=O)OCCC(CCC(O)c1ccccc1)N(C)C
InChIKey: BUPRKMYOOYIBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 2.18, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
InChIKey: XKDTURNZGVJVOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.46, ALogP 3.53, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): Brc1ccc(N2CCCN(CCCc3ccccc3)CC2)cn1
InChIKey: WBLACFOSJFPURQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.33, ALogP 3.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
InChIKey: FNGPCWYJKWVJJO-UKTHLTGXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 279.39, ALogP 3.26, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
InChIKey: KZNRJQVKHPDDHZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 267.38, ALogP 2.79, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): c1ccc(CCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: QVPDKBPMFZEUOG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
InChIKey: WNGIIBVCLYQVAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.43, ALogP 3.23, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Brc1cccc(CCN2CCCN(c3cccnc3)CC2)c1
InChIKey: VINLHTQMFPOGEI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.3, ALogP 3.6, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(c3cccnc3)CC2)cc1
InChIKey: GHFQXANVSSWKIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 4 hrs by scintillation counting assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 253.35, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cc(-c3ccc(OC)cc3)ccc21
InChIKey: YFFFHANTAHJQKH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human glucagon receptor expressed in CHO cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 645.68, ALogP 8, HBA 6, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(OC)cc3)cc21
InChIKey: ZPWJSAXFXPHBEO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human glucagon receptor expressed in CHO cell membranes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 645.68, ALogP 8, HBA 6, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cccc(-c3ccc(OC)cc3)c21
InChIKey: OSPKGZGDFMZESW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human glucagon receptor expressed in CHO cell membranes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 645.68, ALogP 8, HBA 6, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cc(-c3ccc(C)cc3)ccc21
InChIKey: HDTVBAKFJLEVQU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human glucagon receptor expressed in CHO cell membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 629.68, ALogP 8.3, HBA 5, HBD 2, PSA 93.45, QED 0.15
Compound (SMILES): CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2ccc(-c3ccc(C)cc3)cc21
InChIKey: ZTWOYZCDZLBDLH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human glucagon receptor expressed in CHO cell membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.68, ALogP 8.3, HBA 5, HBD 2, PSA 93.45, QED 0.15
Compound (SMILES): CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(C(F)(F)F)ccc2OC)c2cccc(-c3ccc(C)cc3)c21
InChIKey: BGEYEXXYPCZGEW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human glucagon receptor expressed in CHO cell membranes
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 629.68, ALogP 8.3, HBA 5, HBD 2, PSA 93.45, QED 0.15