lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\C1CCCCC1)C(=O)O
InChIKey: FBZMAZRRYRAOLL-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.35, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\C1CC1)C(=O)O
InChIKey: KMSHLISADUVDLL-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 223.27, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCCBr)C(=O)O
InChIKey: MHIOMBZRFCOZBZ-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.27, ALogP 3.46, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCc1ccccc1)C(=O)O
InChIKey: UMKZUFFJOLQZPO-UVTDQMKNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 287.36, ALogP 2.75, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\c1ccccc1)C(=O)O
InChIKey: BHDGAQGNZUXLTP-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 259.31, ALogP 2.27, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCC(=O)O)C(=O)O
InChIKey: SYZURCIVHPUSDN-YWEYNIOJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 255.27, ALogP 0.98, HBA 3, HBD 3, PSA 103.7, QED 0.61
Compound (SMILES): C/C=C(\NC(=O)CCCCCBr)C(=O)O
InChIKey: PFNPOSYTIHCLIG-WAPJZHGLSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 278.15, ALogP 2.05, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): C/C=C(\NC(=O)[C@@H]1C[C@@H]1C)C(=O)O
InChIKey: NYHJASRHKKCVKH-WTBBGMMKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 183.21, ALogP 0.75, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CC(C)C/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: GMOTWKKYPYTFPR-POHAHGRESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 239.31, ALogP 2.16, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: GGMWYGMPRZBVBW-YFHOEESVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 239.31, ALogP 2.31, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): C=CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: XHXHNPYDIZYUSZ-YFHOEESVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 237.3, ALogP 2.08, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCNC(N)=O)C(=O)O
InChIKey: DKOUQQHAVRXGOO-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.38, ALogP 1.35, HBA 3, HBD 4, PSA 121.52, QED 0.38
Compound (SMILES): COC(=O)CSCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: KHODXOPCYKZTAP-JYRVWZFOSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.47, ALogP 2.58, HBA 5, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): CSCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: UIFQYSQJZYNAKO-WQLSENKSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.44, ALogP 3.04, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): C/C=C(\NC(=O)CCCCCCC)C(=O)O
InChIKey: OOXHCIOTUVKGOX-WMZJFQQLSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 227.3, ALogP 2.45, HBA 2, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): C/C=C(\NC(=O)CCC(C)C)C(=O)O
InChIKey: DKIAAASBXDZLGU-YWEYNIOJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.25, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): C/C=C(\NC(=O)CC(C)CCCC(C)(C)O)C(=O)O
InChIKey: WDLBOXUAMVZQNW-WZUFQYTHSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 271.36, ALogP 2.06, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): C/C=C(\NC(=O)CC(C)CCOC)C(=O)O
InChIKey: JCAUQKQYXWAWQZ-WTKPLQERSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.28, ALogP 1.15, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: FRWGPLBFRBOWGZ-RAXLEYEMSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 281.4, ALogP 3.48, HBA 2, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): C/C=C(\NC(=O)CSCC)C(=O)O
InChIKey: MHHCTNDZFBMPTM-UTCJRWHESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 203.26, ALogP 0.84, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): C/C=C(\NC(=O)C1CCC1C)C(=O)O
InChIKey: LUMYVKHLIUWRDA-BAQGIRSFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 197.23, ALogP 1.14, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): C/C=C(\NC(=O)CC(C)C)C(=O)O
InChIKey: ZIQJERGSQODYKF-DAXSKMNVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 185.22, ALogP 1.14, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): C/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)[O-].[Na+]
InChIKey: ZAPOSLLMEZKFQS-NBYYMMLRSA-M
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane A2 synthase in human platelet microsome
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 253.3, ALogP 3.16, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): COCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: AJXAMPKXDNRKLE-POHAHGRESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 255.31, ALogP 1.54, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCBr)C(=O)O
InChIKey: KMGHZFICBZGHCX-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.18, ALogP 2.29, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CN(C)CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: BGXIRXLITVYMAR-LCYFTJDESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.41, ALogP 2.24, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): C/C=C(\NC(=O)C=C(C)C)C(=O)O
InChIKey: CJPNJOXVQSNEPB-DAXSKMNVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 183.21, ALogP 1.06, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): C/C=C(\NC(=O)[C@@H]1C[C@H]1C)C(=O)O
InChIKey: NYHJASRHKKCVKH-LWBLVNSDSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 183.21, ALogP 0.75, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): C/C=C(\NC(=O)C1CCCCC1)C(=O)O
InChIKey: SCRGHZHCQJHEMG-MBXJOHMKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 211.26, ALogP 1.67, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): C/C=C(\NC(=O)C1CC1(F)F)C(=O)O
InChIKey: VRSGGJSGKCCLSN-DJWKRKHSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 205.16, ALogP 0.75, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CCCCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: VGBJZPMVZKIKHB-SSZFMOIBSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 323.48, ALogP 4.65, HBA 2, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CCCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: AAIUYHDWVAKWQM-QINSGFPZSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.45, ALogP 4.26, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCN)C(=O)O
InChIKey: HNBBJXPIRUDAKP-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.36, ALogP 1.64, HBA 3, HBD 3, PSA 92.42, QED 0.46
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCS(C)(=O)=O)C(=O)O
InChIKey: JXEDSKSRJWLHSO-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.35, ALogP 0.55, HBA 4, HBD 2, PSA 100.54, QED 0.7
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCS)C(=O)O
InChIKey: PFFBJOZGRHQIEO-XFFZJAGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.41, ALogP 2.61, HBA 3, HBD 3, PSA 66.4, QED 0.36
Compound (SMILES): CCCCC/C=C(/NC(=O)C1CC1(C)C)C(=O)O
InChIKey: WIESNNVNXBYTFK-DHZHZOJOSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.34, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): CC(=O)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O.CC(C)=O
InChIKey: BOOLHYYSKBZTRA-MGAWDJABSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.39, ALogP 1.81, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CSCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: GAKMGXCNBJOUDI-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 257.36, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): COCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: MNLVEBNHODBKKS-UITAMQMPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 241.29, ALogP 1.15, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCC/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O
InChIKey: IPSBJOSZGHSTSI-DAXSKMNVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.03, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): C[N+](C)(C)CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O
InChIKey: DHCWNKSMKLLZGJ-WQLSENKSSA-O
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.28, ALogP 2.53, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCBr)C(=O)O
InChIKey: YKNGZCCOZCQYAG-POHAHGRESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.21, ALogP 2.68, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1cccnc1
InChIKey: BEQOMUMUYUCLGG-VUTHCHCSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane A2 synthase in human platelet microsome
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.53, ALogP 5.22, HBA 5, HBD 1, PSA 81.01, QED 0.36
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)C(=O)O
InChIKey: ANALPZWPDWXQLC-WHYMJUELSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.56, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.25
Compound (SMILES): CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: HFMLVRVBQDKHCL-XFXZXTDPSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.37, ALogP 3.09, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CN(C)CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: JNPTWAFWEMCYHF-PTNGSMBKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.47, ALogP 3.02, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCNCCP(=O)(O)O)C(=O)O
InChIKey: JXDSFAHBRXXDCD-QPEQYQDCSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 376.39, ALogP 1.44, HBA 4, HBD 5, PSA 135.96, QED 0.2
Compound (SMILES): C/C=C(\NC(=O)C1CC1(Br)Br)C(=O)O
InChIKey: DOOWJJQVHLMAGE-DJWKRKHSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.97, ALogP 1.6, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): C/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O
InChIKey: ATKJWBYYZNCOOO-DJWKRKHSSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 238.07, ALogP 1.28, HBA 2, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): C/C=C(\NC(=O)[C@H]1[C@@H]2CCCC[C@@H]21)C(=O)O
InChIKey: FDXHPMYOSKRXDT-IFBAODSISA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 223.27, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): C/C=C(\NC(=O)C(C)C(C)C)C(=O)O
InChIKey: LDKYBMNTEUFFJY-YVMONPNESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 199.25, ALogP 1.38, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): C/C=C(\NC(=O)CC(C)(C)C)C(=O)O
InChIKey: UIXCWAWBCMNVOL-ALCCZGGFSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 199.25, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCOC(=S)SCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: XCEGTJICXSRMRQ-LCYFTJDESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.54, ALogP 3.73, HBA 5, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): CC(=N)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: QGTSGAVLRXOWME-JYRVWZFOSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 309.41, ALogP 2.26, HBA 3, HBD 4, PSA 102.28, QED 0.23
Compound (SMILES): CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O
InChIKey: LALWXKAEURAMAW-TWGQIWQCSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.18, ALogP 2.85, HBA 2, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: SHZWHEHUJBKFHZ-KAMYIIQDSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.42, ALogP 3.87, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): C/C=C(\NC(=O)C1CCCC1)C(=O)O
InChIKey: KELGIWIIEOOTBV-WAPJZHGLSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 197.23, ALogP 1.28, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Oc1nc2cccc3c2n1CC(N(CC1CC1)CC1CC1)C3
InChIKey: CHKVHTHJMWJGNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 297.4, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.92
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccc(F)c5ccccc45)CC3)CC2)cc1
InChIKey: VBMSDUOLUJFYDQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.72, ALogP 7.04, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CCCN(Cc1ccccc1)C1Cc2cccc3nc(O)n(c23)C1
InChIKey: OOCMBXNFNITKHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): CCCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1
InChIKey: FTRKOPFMBOWMOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 287.41, ALogP 3.18, HBA 4, HBD 1, PSA 41.29, QED 0.89
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4-c4ccccc4)CC3)CC2)cc1
InChIKey: MDTMXEFHEMINEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.76, ALogP 7.41, HBA 3, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(SC)n(c23)C1
InChIKey: OJLGWUQOYWYYSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.48, ALogP 3.8, HBA 4, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): O=C(O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: LKCWSPBJOVCDOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.68, ALogP 5.58, HBA 4, HBD 1, PSA 60.85, QED 0.43
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1
InChIKey: ZJSUEWDIHUPPRO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 2.86, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ncccc45)CC3)CC2)cc1
InChIKey: ZQIBSMJNQOCPSC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 487.71, ALogP 6.29, HBA 4, HBD 0, PSA 36.44, QED 0.38
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5cccnc45)CC3)CC2)cc1
InChIKey: QDBNABZWRQJOKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 487.71, ALogP 6.29, HBA 4, HBD 0, PSA 36.44, QED 0.38
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccco4)CC3)CC2)cc1
InChIKey: CZSRYRXGRSRLGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.63, ALogP 5.34, HBA 4, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): C/C=C(\NC(=O)CCCC)C(=O)O
InChIKey: OGXLMYKJGUACJB-DAXSKMNVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 185.22, ALogP 1.28, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): C/C=C(\NC(=O)CCCCC(=O)N/C(=C\C)C(=O)O)C(=O)O
InChIKey: NVMMDWVDVQYIQO-UIYSNZQUSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 312.32, ALogP 0.76, HBA 4, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): NC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: AILGEGRMLODSTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.7, ALogP 4.98, HBA 4, HBD 1, PSA 66.64, QED 0.46
Compound (SMILES): CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: SWRDTUBIOYDACT-YVMONPNESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 211.26, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): C=C(NC(=O)C1CC1(C)C)C(=O)O
InChIKey: QEESFGJMQBONPV-UHFFFAOYSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 183.21, ALogP 0.75, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CCOC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5cc(OCC)ccc45)CC3)CC2)cc1
InChIKey: QRZIHOMPBVPJOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 574.79, ALogP 6.45, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ncn(c23)C1
InChIKey: XOWDSADVJRDFTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.08, HBA 3, HBD 0, PSA 21.06, QED 0.82
Compound (SMILES): CC(C)OC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: OJZXEEOXMMGEHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 544.76, ALogP 6.44, HBA 5, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): C/C=C(\NC(=O)CCCCC(=O)OCC)C(=O)O
InChIKey: KFSRCCPDHSNKNI-OQFOIZHKSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 257.29, ALogP 1.21, HBA 4, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): C/C=C(\NC(=O)CCCCC#N)C(=O)O
InChIKey: FFKJXUWSEWTVDN-WAPJZHGLSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.23, ALogP 1.17, HBA 3, HBD 2, PSA 90.19, QED 0.51
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)cc1
InChIKey: QAJIIXYFSKAGCA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.75, ALogP 4.39, HBA 5, HBD 1, PSA 83.71, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC(N3CCC(Cc4ccc(SC(C)C)cc4)CC3)CC2)cc1
InChIKey: BJDPZILVJAADHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 466.69, ALogP 5.76, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1
InChIKey: WZHYQHKXXRMALW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 2, PSA 54.12, QED 0.75
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccno4)CC3)CC2)cc1
InChIKey: QUMHBWQOADESGX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.61, ALogP 4.73, HBA 5, HBD 0, PSA 49.58, QED 0.62
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cnccn4)CC3)CC2)cc1
InChIKey: ZFJZLXXHRCSZMT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 438.64, ALogP 4.54, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): CC/C=C(\NC(=O)CC(C)C)C(=O)O
InChIKey: AJVLMGINYDZYKX-YVMONPNESA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 199.25, ALogP 1.53, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4nccc5ccccc45)CC3)CC2)cc1
InChIKey: OPYWULFXLGGQLW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.71, ALogP 6.29, HBA 4, HBD 0, PSA 36.44, QED 0.38
Compound (SMILES): C=CCN(CC=C)C1Cc2cccc3nc(O)n(c23)C1
InChIKey: ICPOJMTVQMOION-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.34, HBA 4, HBD 1, PSA 41.29, QED 0.85
Compound (SMILES): C/C=C(\NC(=O)CCCc1cccs1)C(=O)O
InChIKey: KIUKBQIQQWESNM-SGAXSIHGSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 253.32, ALogP 2.18, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): C/C=C(\NC(=O)CCCc1ccccc1)C(=O)O
InChIKey: QNGYLHKGSNNZBB-OIXVIMQBSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 247.29, ALogP 2.11, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccnc5ccccc45)CC3)CC2)cc1
InChIKey: YATQKHCXNGROIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.71, ALogP 6.29, HBA 4, HBD 0, PSA 36.44, QED 0.38
Compound (SMILES): CCOc1ccc2c(C(=O)N3CCC(N4CCC(Cc5ccc(SC(C)C)cc5)CC4)CC3)cccc2c1
InChIKey: ITTNKFNGDHHQSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.78, ALogP 7.3, HBA 4, HBD 0, PSA 32.78, QED 0.29
Compound (SMILES): COC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccc(F)cc45)CC3)CC2)cc1
InChIKey: PXUGFEOPGURFJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 534.7, ALogP 5.8, HBA 5, HBD 0, PSA 49.85, QED 0.28
Compound (SMILES): CCOC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: WHAKVGBHEYJGKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 530.73, ALogP 6.05, HBA 5, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): COc1cccc(Cl)c1C(=O)N1CCC(N2CCC(Cc3ccc(SC(C)C)cc3)CC2)CC1
InChIKey: QGOZRQDNJCJRIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.14, ALogP 6.41, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): O=C(O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: AQDZTJDUYKBYKF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.21, ALogP 2.37, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccc(F)cc45)CC3)CC2)cc1
InChIKey: PWNUURZYHNAADX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 504.72, ALogP 7.04, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)N3CCC(N4CCC(Cc5ccc(SC(C)C)cc5)CC4)CC3)cccc2c1
InChIKey: BNVRVHQVRJMDBF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.81, ALogP 7.69, HBA 4, HBD 0, PSA 32.78, QED 0.27
Compound (SMILES): COC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: MAEKYLZYQYCGDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 516.71, ALogP 5.66, HBA 5, HBD 0, PSA 49.85, QED 0.3
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5cc(F)ccc45)CC3)CC2)cc1
InChIKey: ONXJKVBTVFWQPP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 504.72, ALogP 7.04, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N
InChIKey: VMJKUCKTXMESQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 566.17, ALogP 5.62, HBA 5, HBD 1, PSA 83.71, QED 0.39
Compound (SMILES): CCCCN(CCCC)C1Cc2cccc3nc(O)n(c23)C1
InChIKey: DUYZNNNRBLEHMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.43, ALogP 3.57, HBA 4, HBD 1, PSA 41.29, QED 0.85
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cnnc5ccccc45)CC3)CC2)cc1
InChIKey: XODXGCYDQIVEMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.7, ALogP 5.69, HBA 5, HBD 0, PSA 49.33, QED 0.42
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCC(N2CCC(Cc3ccc(SCCO)cc3)CC2)CC1
InChIKey: SATBVHCOHOPRPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.7, ALogP 5.48, HBA 4, HBD 1, PSA 43.78, QED 0.45
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)CC2)cc1
InChIKey: TVDLTEZIIJCATM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 505.56, ALogP 7.05, HBA 3, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): Cc1nccc2c1[nH]c1ccccc12
InChIKey: PSFDQSOCUJVVGF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4Cl)CC3)CC2)cc1
InChIKey: BZKDMFLWGMQKIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.11, ALogP 6.4, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): CN(C)C(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: BNSBZDKOVZMVMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.75, ALogP 5.58, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): c1ccc2c(c1)[nH]c1ccncc12
InChIKey: RDMFHRSPDKWERA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: XINKQDLHXXVNGY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.7, ALogP 5.19, HBA 7, HBD 2, PSA 119.12, QED 0.28
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2n(c(=O)n3C)C1
InChIKey: VKYJURCBISNWGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 287.41, ALogP 2.39, HBA 4, HBD 0, PSA 30.17, QED 0.85
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ccc(=O)n(c23)C1
InChIKey: TZJYXVGLMBIOAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 284.4, ALogP 3.05, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1
InChIKey: MNJMLQKJRCXWRC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 579.72, ALogP 5.02, HBA 8, HBD 2, PSA 128.35, QED 0.24
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCCF)c1
InChIKey: POUZXGIFPZCULZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 597.71, ALogP 5.1, HBA 8, HBD 2, PSA 142.34, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(COCCN3C4CCC3CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C4)cc2)cc1
InChIKey: ZPSAVXAPYCDAQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 584.66, ALogP 7.86, HBA 5, HBD 0, PSA 64.84, QED 0.1
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1
InChIKey: LSOHVGBWXSGCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.72, ALogP 5.58, HBA 4, HBD 0, PSA 57.69, QED 0.43
Compound (SMILES): Fc1ccc(CN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: BYLRMZMKZKCWAA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 437.51, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3C/C=C/c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: KSAYJCXTSFMAPM-QPJJXVBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.55, ALogP 6.78, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ncc(=O)n(c23)C1
InChIKey: ZUNQTXSGJHYWAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 2.44, HBA 4, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3
InChIKey: BYLFIXSYAHAHIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]raclopride from dopamine receptor D2 in rat striatal homogenates.
Measurement: Ki = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 272.39, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)CC2)c1N
InChIKey: VUJDEKSBOVBNCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 497.71, ALogP 4.32, HBA 5, HBD 1, PSA 83.71, QED 0.6
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CC)c1
InChIKey: FREUSOYKQUIGQQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.7, ALogP 5.18, HBA 7, HBD 2, PSA 133.11, QED 0.26
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(Cl)c1
InChIKey: JGWYBBRQGZMTJS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 556.09, ALogP 5.27, HBA 7, HBD 2, PSA 133.11, QED 0.27
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(SC(C)C)cc4)CC3)CC2)c1N
InChIKey: RRVAPRXTZWHKIK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]-QNB as radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.71, ALogP 5.64, HBA 4, HBD 1, PSA 49.57, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCC4)CC1
InChIKey: FMFSSCQBCGJILE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus membranes
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 471.65, ALogP 2.97, HBA 9, HBD 1, PSA 76.62, QED 0.25
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COCC)c1
InChIKey: YCNOAAZOGKEPCU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.72, ALogP 5.15, HBA 8, HBD 2, PSA 142.34, QED 0.22