lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FPVPTAAXBAUXGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.94, ALogP 4.71, HBA 3, HBD 0, PSA 54.45, QED 0.67
Compound (SMILES): CC(C)(O)C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZFNLBMKHJWIJRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.93, ALogP 3.68, HBA 4, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)COC1
InChIKey: RBGXZYMQFHPNCR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.94, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): COc1cc(N)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: DNHMCBAUCKMZOU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Displacement of [3H]-cAMP from human recombinant PDE7B
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.45, ALogP 3.69, HBA 6, HBD 2, PSA 93.89, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: ASVPNBDOVHTUEM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCOc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: NCPZEGFWCSOTGE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.37, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RRLQDVNNRUSNKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 255.35, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)Oc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RDJRSUIPIPBMAH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.32, ALogP 3.85, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: XLAHUVMRXXMPOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Cl.O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: VGJFPNCPMOMVMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.61, ALogP 6.01, HBA 5, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): Cl.O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: UGDYJORPHBECCY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.64, ALogP 6.4, HBA 5, HBD 2, PSA 84.23, QED 0.23
Compound (SMILES): Cl.O=C(NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: LDYMNAYMHBPAID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 511.67, ALogP 6.79, HBA 5, HBD 2, PSA 84.23, QED 0.2
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: FYEQCHUPAGXNOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 525.69, ALogP 7.18, HBA 5, HBD 2, PSA 84.23, QED 0.18
Compound (SMILES): Cl.O=C(NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: CLFQLNIOGZUCPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 553.75, ALogP 7.96, HBA 5, HBD 2, PSA 84.23, QED 0.15
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: XAKLRCAVWWUIPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 560.14, ALogP 7.84, HBA 5, HBD 2, PSA 84.23, QED 0.16
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2ccccc2o1
InChIKey: XJBJWAAEUVWXQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 594.58, ALogP 8.49, HBA 5, HBD 2, PSA 84.23, QED 0.15
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: RBMLUMWBPKNVCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.775 nM (pChEMBL 9.109999656677246)
Descriptors: MW 555.72, ALogP 7.19, HBA 6, HBD 2, PSA 93.46, QED 0.16
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2c1.Cl
InChIKey: MUEBLLUHIUUWPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 590.16, ALogP 7.84, HBA 6, HBD 2, PSA 93.46, QED 0.15
Compound (SMILES): COc1ccc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)cc(=O)c2c1.Cl
InChIKey: PYEPOLORKAYDKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 624.61, ALogP 8.5, HBA 6, HBD 2, PSA 93.46, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: DMDZQGPUTLHCDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: RICIIYBGYBBNDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): COc1cc(OC)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)oc2c1.Cl
InChIKey: NZDZBCXEAMVCIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 654.64, ALogP 8.51, HBA 7, HBD 2, PSA 102.69, QED 0.12
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: RFQVXAFXUKLVRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 585.75, ALogP 7.2, HBA 7, HBD 2, PSA 102.69, QED 0.14
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: GOTAYZIIAVDUMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 620.19, ALogP 7.85, HBA 7, HBD 2, PSA 102.69, QED 0.13
Compound (SMILES): COc1cc2oc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)cc(=O)c2cc1OC.Cl
InChIKey: XWDPSNLBZUPQFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 654.64, ALogP 8.51, HBA 7, HBD 2, PSA 102.69, QED 0.12
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: OOGGPPFGBNNDCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.69, ALogP 6.89, HBA 6, HBD 3, PSA 104.46, QED 0.16
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: UOCBCXHWOMTSDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 576.14, ALogP 7.54, HBA 6, HBD 3, PSA 104.46, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2cc(O)ccc2o1
InChIKey: ZECNCYQAFSVISM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 610.58, ALogP 8.2, HBA 6, HBD 3, PSA 104.46, QED 0.13
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)oc2c1.Cl
InChIKey: BEEAUEOMGZISAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.72, ALogP 6.9, HBA 7, HBD 3, PSA 113.69, QED 0.14
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: WJPKAENXGBJQNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.14
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)oc2c1.Cl
InChIKey: SXNGEMPCLBTIRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 606.16, ALogP 7.55, HBA 7, HBD 3, PSA 113.69, QED 0.13
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: CRAKIDKFJXWDLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.12
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)oc2c1.Cl
InChIKey: YJGGMUNRJFGQAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 640.61, ALogP 8.2, HBA 7, HBD 3, PSA 113.69, QED 0.12
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: PVYGIAYYYOGHKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 626.58, ALogP 7.9, HBA 7, HBD 4, PSA 124.69, QED 0.11
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: ARNYKQBGYLDQAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.69, ALogP 6.59, HBA 7, HBD 4, PSA 124.69, QED 0.11
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: PEDWBYWDSFGAHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 592.14, ALogP 7.25, HBA 7, HBD 4, PSA 124.69, QED 0.1
Compound (SMILES): Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: GLTZVNFMJVLGST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 626.58, ALogP 7.9, HBA 7, HBD 4, PSA 124.69, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JCNFYXCBSRPSLY-QYTLZHMISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 864.95, ALogP -2.52, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): O=C(NC1(C(=O)O)CCCCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: RNWXNIKJQSUHCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 470.65, ALogP 5.39, HBA 4, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: DZUXZMWQJXFBFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 374.48, ALogP 2.9, HBA 4, HBD 2, PSA 88.4, QED 0.83
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: GJRWDZXBDAHESD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 428.57, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: JCBKHLWPNWGXIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 442.6, ALogP 4.6, HBA 4, HBD 2, PSA 88.4, QED 0.7
Compound (SMILES): O=C(N[C@H](C(=O)O)C1CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YYEGAEPGUIRMIU-DEOSSOPVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.63, ALogP 4.85, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): CCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIKey: JJXMAMRNQTUEMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.54, ALogP 3.82, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCO3)c1=O)CCCCCC2
InChIKey: CEPMZWNMDKHVSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 430.55, ALogP 3.2, HBA 5, HBD 2, PSA 97.63, QED 0.75
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(Cc3ccc(F)cc3)c1=O)CCCCCC2
InChIKey: SDMQRKFIXCWCQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 454.54, ALogP 4.21, HBA 4, HBD 2, PSA 88.4, QED 0.71
Compound (SMILES): N#Cc1ccc(Cn2c3c(cc(C(=O)NC4(C(=O)O)CCCCC4)c2=O)CCCCCC3)cc1
InChIKey: MKVPTJLTRWCDOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.56, ALogP 3.94, HBA 5, HBD 2, PSA 112.19, QED 0.7
Compound (SMILES): CCCCn1c(CCC)c(Br)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O
InChIKey: VWCYVYNQGITEGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.37, ALogP 3.88, HBA 4, HBD 2, PSA 88.4, QED 0.64
Compound (SMILES): CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: JIYXOJFSPOFZPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.48, ALogP 3.42, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): CCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: YHBNPNAGQBLYFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 442.53, ALogP 4.07, HBA 4, HBD 2, PSA 88.4, QED 0.65
Compound (SMILES): COCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2
InChIKey: YJKQHGPKXWKUOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor after 60 mins
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 404.51, ALogP 2.67, HBA 5, HBD 2, PSA 97.63, QED 0.76
Compound (SMILES): COc1cc(N2CCCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: UZUDVFPSKOVACF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Displacement of [3H]-cAMP from human recombinant PDE7B
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.59, ALogP 3.9, HBA 7, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: ZTLKRJZFVLSTRU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Displacement of [3H]-cAMP from human recombinant PDE7B
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.6, ALogP 3.77, HBA 7, HBD 1, PSA 91.42, QED 0.63
Compound (SMILES): Nc1oc2ccccc2c(=O)c1-c1ccccc1
InChIKey: OJTUGZHBKIKBHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.71
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1
InChIKey: MUZILTIDYJYNAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 271.7, ALogP 3.7, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2cc(Cl)ccc2c(=O)c1-c1ccccc1
InChIKey: WEGGMFZUDMLSGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 271.7, ALogP 3.7, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2ccccc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: ZSPMPHNFDHOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 271.7, ALogP 3.7, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YLWCNINLBDPMSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): Nc1oc2cc(Cl)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: TZZXFPAUMVDPSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.15, ALogP 4.35, HBA 3, HBD 1, PSA 56.23, QED 0.73
Compound (SMILES): COc1ccc(-c2c(N)oc3ccccc3c2=O)cc1
InChIKey: AKRZBSBTOWXEPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.77
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1
InChIKey: JMFKAVBWAOETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): COc1ccc(-c2c(N)oc3cc(Cl)ccc3c2=O)cc1
InChIKey: OJJJGSQWFRVPON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): COc1ccc(-c2c(N)oc3ccccc3c2=O)cc1OC
InChIKey: KPZLRJNHVWZGJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 297.31, ALogP 3.06, HBA 5, HBD 1, PSA 74.69, QED 0.8
Compound (SMILES): COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1OC
InChIKey: BMHUGXKHFZYUKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.75, ALogP 3.71, HBA 5, HBD 1, PSA 74.69, QED 0.79
Compound (SMILES): COc1ccc(-c2c(N)oc3cc(Cl)ccc3c2=O)cc1OC
InChIKey: FAHOBSMKRBECOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 331.75, ALogP 3.71, HBA 5, HBD 1, PSA 74.69, QED 0.79
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(N)oc2c1
InChIKey: CFSPASFLDOIBPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.77
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(N)oc2c1
InChIKey: HQRILVAFKOYQMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 301.73, ALogP 3.7, HBA 4, HBD 1, PSA 65.46, QED 0.78
Compound (SMILES): COc1ccc(-c2c(N)oc3cc(OC)ccc3c2=O)cc1
InChIKey: ZSDMPPCRIYPOOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 297.31, ALogP 3.06, HBA 5, HBD 1, PSA 74.69, QED 0.8
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(N)oc2c1
InChIKey: YHEKYVXUHRTZNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 327.34, ALogP 3.07, HBA 6, HBD 1, PSA 83.92, QED 0.79
Compound (SMILES): Nc1[nH]c2ccc(Cl)cc2c(=O)c1-c1ccccc1
InChIKey: BQEKTAOKRNWDNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): Nc1[nH]c2cc(Cl)ccc2c(=O)c1-c1ccccc1
InChIKey: IHEKGQGTHJVJQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: ZDRGCZDAIUIDRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.71, ALogP 4.12, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): c1ccc(/C2=N/c3ccccc3/N=C(/c3ccccc3)c3ccccc32)cc1
InChIKey: UMEQDRXHICXZHW-WPKLIBMOSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 6.34, HBA 2, HBD 0, PSA 24.72, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIKey: AHUJWMNUJZYLEX-OCCSQVGLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LN229 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.35, ALogP 1.82, HBA 4, HBD 1, PSA 82.43, QED 0.92
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChIKey: MSTNYGQPCMXVAQ-KIYNQFGBSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST loop3 (unknown origin) by SPR analysis
Measurement: Kd = 42.43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.44, ALogP 0.13, HBA 10, HBD 8, PSA 211.82, QED 0.26
Compound (SMILES): C[C@@H]1OCC2(CCN(C)C2)S1
InChIKey: LNYQVLRCYAJKCE-GVHYBUMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 173.28, ALogP 1.17, HBA 3, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): C[C@H]1OC2(CCN(C)C2)CS1
InChIKey: AOXLYSWVDBPYOY-JAMMHHFISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 173.28, ALogP 1.17, HBA 3, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): C[C@H]1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-PEHGTWAWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): N[C@H](C(=O)O)C12C3C4C1C1C2C3C41C(=O)O
InChIKey: UVZLSWUNCANUPD-SBISGXONSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Concentration required to inhibit mGluR2 receptor
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.21, ALogP -0.78, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCC(NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-JIRFPODMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for in vitro binding affinity to cholecystokinin-A (CCK-A) receptor in homogenized rat pancreas using [125I]bolton hunter CCK-26-33 as radioligand; 1200-8500
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Nc1nc(O)c2nc(N)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: FNXPTCITVCRFRK-UMMCILCDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for the inhibitory activity against PNP activity in dialyzed extracts from human erythrocytes
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 298.26, ALogP -2.69, HBA 11, HBD 6, PSA 185.79, QED 0.34
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1
InChIKey: NYHBQMYGNKIUIF-FTWQFJAYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.24, ALogP -2.27, HBA 10, HBD 5, PSA 159.77, QED 0.41
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCCC(=O)NC23CC4(CCC=O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIKey: HMCKLEATIRFDRE-MJJKHTQCSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in phosphate-buffered saline buffer
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2036.22
Compound (SMILES): CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(OP(=O)([O-])[O-])cc1C)c1ccccc1C(=O)O.[Na+].[Na+]
InChIKey: IWZGJYRQXRFFQZ-AORMABMESA-L
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  33360 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 510.52, ALogP 6.2, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): CN(C)[C@@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-XZHZQXPNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-IXOXMDGESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-ZZYOSWMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN(C)[C@H]1CCCC[C@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: HRTBCTVVOSBTBF-VSIGASKDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2 receptor expressed in CHOK1 cells
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 406.53, ALogP 3.72, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC(N)=O)CC2)cc1)C(F)(F)F
InChIKey: PASMOZGIQBLURM-DAESXHAQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.48, ALogP 3.89, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CC#N)CC2)cc1)C(F)(F)F
InChIKey: JBYBWVMBJFXHFH-WIBUTAKZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.44, ALogP 4.53, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: ICILXSIRAUCUJO-AGILITTLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: ICILXSIRAUCUJO-HUVFLSCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: DDXYWMGFJXXYFK-QLBJFCOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 474.5, ALogP 5.6, HBA 3, HBD 1, PSA 64.33, QED 0.57
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: DDXYWMGFJXXYFK-GPXOXTDOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 474.5, ALogP 5.6, HBA 3, HBD 1, PSA 64.33, QED 0.57
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CC#N)CC2)cc1)C(F)(F)F
InChIKey: JBYBWVMBJFXHFH-CFLQYTFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.44, ALogP 4.53, HBA 3, HBD 1, PSA 64.33, QED 0.8
Compound (SMILES): C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC(N)=O)CC2)cc1)C(F)(F)F
InChIKey: PASMOZGIQBLURM-SOIKWTOOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.48, ALogP 3.89, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): CCCN[C@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-ZOWNYOTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-BTQNPOSSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1ccc(C2CC3CCC([C@@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-DLOYKKNNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 1001 nM (pChEMBL 6)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-MHDYBILJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CCCN[C@H]1CCc2c(cccc2CS(=O)(=O)C(F)(F)F)C1.Cl
InChIKey: XTLKJHSMZFEIAV-ZOWNYOTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as radioligand
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CCCN[C@@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
InChIKey: BVTJSHGCLHKRMV-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as radioligand
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.39, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CN1C2CCC1[C@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-VUTUMKBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
InChIKey: DGUSPDGFELZGSG-XOZOLZJESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-HIJCJXMLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1171.46
Compound (SMILES): CC[C@@H](COC)Oc1cc(Oc2ccc(S(=O)(=O)OC)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: FDKFFOPQLBQTMX-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.58, ALogP 4.33, HBA 9, HBD 1, PSA 113.05, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: JJTODBVNBRXJDQ-QFIPXVFZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.5, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CC[C@H](COC)Oc1cc(Oc2ccc(S(=O)(=O)OC)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: FDKFFOPQLBQTMX-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 492.58, ALogP 4.33, HBA 9, HBD 1, PSA 113.05, QED 0.39
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: OUJGVKJPCLCCKD-SHJPJZKHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1171.46
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1
InChIKey: JJTODBVNBRXJDQ-JOCHJYFZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 427.5, ALogP 3.89, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1O[C@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GXPRYGQEWWODAV-HUUCEWRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Western blot
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 429.23, ALogP 2.93, HBA 6, HBD 3, PSA 116.74, QED 0.53
Compound (SMILES): O=C(O)[C@H]1O[C@@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GXPRYGQEWWODAV-GJZGRUSLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Western blot
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.23, ALogP 2.93, HBA 6, HBD 3, PSA 116.74, QED 0.53