lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C3CCc4cc(C(=O)NCCC(=O)O)ccc43)ccc2c1
InChIKey: KGMQZDDEZWQXHM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 600.5, ALogP 7.43, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): Cc1nc(N)c2nn(-c3ccccc3F)cc2n1
InChIKey: YTUFVFWVQMBKRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 243.25, ALogP 1.85, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3F)nc12
InChIKey: JXJQECQQBXFTKH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 347.4, ALogP 3.71, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): COc1ccccc1-n1cc2nc(CCCc3ccccc3)nc(N)c2n1
InChIKey: JKHCHBLVGYHBMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 359.43, ALogP 3.58, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): Nc1nc(CCCc2ccccc2)nc2cn(-c3ccccc3O)nc12
InChIKey: UWIQZSRFCFCOGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.41, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.58
Compound (SMILES): COc1ccccc1-n1cc2nc(Cc3ccccc3)nc(N)c2n1
InChIKey: XXDBLTDAJLMTHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 331.38, ALogP 3, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): Nc1nc(Cc2ccccc2)nc2cn(-c3ccccc3O)nc12
InChIKey: UXGWRHXMVBGXEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 317.35, ALogP 2.69, HBA 6, HBD 2, PSA 89.85, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(-c3ccccc3)nc12
InChIKey: GTENTXFTCULQOC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): COc1ccccc1-n1cc2nc(-c3ccco3)nc(N)c2n1
InChIKey: LWSIGDYBASIJSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(-c3ccccc3O)nc12
InChIKey: KBVHSEZTMVRCNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 293.29, ALogP 2.36, HBA 7, HBD 2, PSA 102.99, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(-c4ccccc4)cc3n2)o1
InChIKey: NOGCWFVUNZLJDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 291.31, ALogP 2.97, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): COc1ccccc1-n1cc2nc(-c3ccc(C)o3)nc(N)c2n1
InChIKey: OUNKKFPKILWORV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 321.34, ALogP 2.97, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(-c4ccccc4O)cc3n2)o1
InChIKey: CTQKVUIEYZLYPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 2, PSA 102.99, QED 0.59
Compound (SMILES): COc1ccccc1-n1cc2nc(-c3cccs3)nc(N)c2n1
InChIKey: RWAQYEUKPWAERB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 323.38, ALogP 3.13, HBA 7, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): Nc1nc(-c2cccs2)nc2cn(-c3ccccc3O)nc12
InChIKey: CKHUVQWKDJVMTD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(Cc3ccccc3)nc12
InChIKey: WHRXEWMAKBKKKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccco3)nc(N)c2n1
InChIKey: AQMYJLYXFKJXMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)nc2cn(Cc3ccccc3O)nc12
InChIKey: LFQIONJTAIBNFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 307.31, ALogP 2.42, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4)cc3n2)o1
InChIKey: WXADNPIZOQQAEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccc(C)o3)nc(N)c2n1
InChIKey: ISSQUAKPAHUUNQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc3nc(-c4ccc(C)o4)nc(N)c3n2)c1
InChIKey: TWUUVOAFXFRSQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4F)cc3n2)o1
InChIKey: BRLCUIOYTLHZJF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(F)c4)cc3n2)o1
InChIKey: QGMRAKXTMHZKRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.33, ALogP 3.16, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4Cl)cc3n2)o1
InChIKey: BPQMICPWRXHIJI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.79, ALogP 3.68, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4O)cc3n2)o1
InChIKey: LEZBSAGRBMBCGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4cccc(O)c4)cc3n2)o1
InChIKey: HJZUMFPLMMDYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)c3)ccc21
InChIKey: TVKMOQGTKWVLEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 516.58, ALogP 4.52, HBA 6, HBD 4, PSA 137.33, QED 0.18
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)c3C)ccc21
InChIKey: WMCBBKJGFHGOKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C)cc3C)ccc21
InChIKey: NPCKZBFOXCLOCY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cc(C)ccc3C)ccc21
InChIKey: LRRQJFKBALPUET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 5.66 nM (pChEMBL 8.25)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3c(C)cccc3C)ccc21
InChIKey: JBYKSDBYLCMNSX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(C)c(C)c3)ccc21
InChIKey: RZCXFXIGMCMLSG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 10.05 nM (pChEMBL 8)
Descriptors: MW 530.6, ALogP 4.83, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(C)c3)ccc21
InChIKey: ZJYQLNYOUKWWMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 534.57, ALogP 4.66, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)cc3F)ccc21
InChIKey: MTADMTSGJVTOBB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 538.53, ALogP 4.49, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3ccc(F)c(F)c3)ccc21
InChIKey: XMKWDYMXJFTPTB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 538.53, ALogP 4.49, HBA 6, HBD 4, PSA 137.33, QED 0.17
Compound (SMILES): CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)n3)ccc21
InChIKey: JZWSWCLDRJLYKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured within 10 mins by fluorescence assay
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 517.57, ALogP 3.92, HBA 7, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2ccccc12
InChIKey: ZBEAXZAFQYRZBS-YJIIWGRFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-DPN from human KOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.55, ALogP 5.1, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cnccc12
InChIKey: JKBQIULERLAVIF-BQVXCWBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-DPN from human KOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cnc2ccccc2c1
InChIKey: VYECARJSDZCAQH-BQVXCWBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-DPN from human KOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2ncccc12
InChIKey: RZSFKKQXCVHQDR-BQVXCWBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-DPN from human KOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccc2ncccc2c1
InChIKey: KFSDRIKBFRKZPY-BQVXCWBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-DPN from human KOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2cccnc12
InChIKey: WSKHGCYGBCHSOE-UIIQVKDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-DPN from human KOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.54, ALogP 4.49, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(CO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: ILJHFJMCUBAZLV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 347.42, ALogP 2.72, HBA 6, HBD 1, PSA 57.84, QED 0.77
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: RCIWECPOSMIWGD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.44, ALogP 3.28, HBA 6, HBD 1, PSA 57.84, QED 0.76
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)(C)O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: SMHNDWSKYPQLNK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.47, ALogP 3.46, HBA 6, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CCN(Cc1cc(=O)n2c(CCO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: NANCFADVIHSXEF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.44, ALogP 2.76, HBA 6, HBD 1, PSA 57.84, QED 0.73
Compound (SMILES): CCN(Cc1cc(=O)n2c(CCCO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: OZBUYWSMWLUMTI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.47, ALogP 3.15, HBA 6, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)C)c(C)sc2n1)c1ccc(F)cc1
InChIKey: YXVYIOIEKOAGIT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.47, ALogP 4.35, HBA 5, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCN(Cc1cc(=O)n2c(C3CCC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: ZJGHZRKUJXMSAA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.48, ALogP 4.5, HBA 5, HBD 0, PSA 37.61, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C3CC3)c(C)sc2n1)c1ccc(F)cc1
InChIKey: VEJUWRDUONFHHB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 357.45, ALogP 4.11, HBA 5, HBD 0, PSA 37.61, QED 0.69
Compound (SMILES): C=C(C)c1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12
InChIKey: JSWZHXCILQSEFM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 357.45, ALogP 4.26, HBA 5, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(C)=O)c(C)sc2n1)c1ccc(F)cc1
InChIKey: CZRZPVLQPNBJGL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.43, ALogP 3.43, HBA 6, HBD 0, PSA 54.68, QED 0.66
Compound (SMILES): CCN(Cc1cc(=O)n2c(C(=O)NC)c(C)sc2n1)c1ccc(F)cc1
InChIKey: QUGAOEHDZBIECQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 374.44, ALogP 2.59, HBA 6, HBD 1, PSA 66.71, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12
InChIKey: VGSHGMJKSVXBDR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.47, ALogP 2.98, HBA 6, HBD 1, PSA 66.71, QED 0.71
Compound (SMILES): CCCN(Cc1cc(=O)n2c(C(=O)NCC)c(C)sc2n1)c1ccc(F)cc1
InChIKey: SOLNXGKKSRKZTH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.5, ALogP 3.37, HBA 6, HBD 1, PSA 66.71, QED 0.66
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CN(C)c3ccc(F)cc3)cc(=O)n12
InChIKey: DKAGCDSWFBUTQH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 374.44, ALogP 2.59, HBA 6, HBD 1, PSA 66.71, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CNc3ccc(F)cc3)cc(=O)n12
InChIKey: XERNGQWEFNQBQG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 360.41, ALogP 2.57, HBA 6, HBD 2, PSA 75.5, QED 0.73
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(CN(CC)c3ccc(F)cn3)cc(=O)n12
InChIKey: VNYYMZMWJYJEMT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.46, ALogP 2.37, HBA 7, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(COc3ccc(F)cc3)cc(=O)n12
InChIKey: GSIYTXVGPWMLGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 361.4, ALogP 2.53, HBA 6, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C#N)c3)cc(=O)n12
InChIKey: OAABRTSOIPXXHO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 352.42, ALogP 2.28, HBA 6, HBD 1, PSA 87.26, QED 0.78
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3)cc(=O)n12
InChIKey: GYJOUHWOHJBKBT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.41, ALogP 3.42, HBA 5, HBD 1, PSA 63.47, QED 0.74
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C#N)c3F)cc(=O)n12
InChIKey: YKSHENBJFIOPKN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 370.41, ALogP 2.42, HBA 6, HBD 1, PSA 87.26, QED 0.76
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIKey: ZBZNBRLJRWPWRY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.4, ALogP 3.56, HBA 5, HBD 1, PSA 63.47, QED 0.67
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3Cl)cc(=O)n12
InChIKey: OWYRELZGAGEKFO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.86, ALogP 2.93, HBA 6, HBD 1, PSA 87.26, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3C3CC3)cc(=O)n12
InChIKey: UVDUHADZLZCIGC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.48, ALogP 3.15, HBA 6, HBD 1, PSA 87.26, QED 0.72
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(C(C)c3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIKey: XVXXBLCNXUKTRD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 427.42, ALogP 4.12, HBA 5, HBD 1, PSA 63.47, QED 0.64
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3ccc(C(F)(F)F)n3)cc(=O)n12
InChIKey: IYICRILSRIBTNE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.37, ALogP 2.08, HBA 7, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C)cc(=O)n12
InChIKey: SVFAUFCIEMCAAH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 399.4, ALogP 2.39, HBA 7, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: MQDBLHZAPZLITE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.82, ALogP 2.73, HBA 7, HBD 1, PSA 81.29, QED 0.7
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)cc(=O)n12
InChIKey: MIFIGKKOLBGYQV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 425.44, ALogP 2.96, HBA 7, HBD 1, PSA 81.29, QED 0.68
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3OCC)cc(=O)n12
InChIKey: MYDNGJJMDNKGDJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.42, ALogP 2.48, HBA 8, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3OCC(C)C)cc(=O)n12
InChIKey: OEDOJMYEKVJGER-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 457.48, ALogP 3.11, HBA 8, HBD 1, PSA 90.52, QED 0.59
Compound (SMILES): CCN(Cc1cc(=O)n2c([C@@H]3C[C@H]3CO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: QJWNABRYUWESMF-SUMWQHHRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 387.48, ALogP 3.33, HBA 6, HBD 1, PSA 57.84, QED 0.7
Compound (SMILES): Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIKey: CJDCZVBFZVDWJU-XHDPSFHLSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.41, ALogP 2.88, HBA 6, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): Cc1sc2nc(Cc3cccc(C#N)c3F)cc(=O)n2c1C1CC1CO
InChIKey: PWZVRYNFWVGCLW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 369.42, ALogP 2.76, HBA 6, HBD 1, PSA 78.39, QED 0.77
Compound (SMILES): Cc1sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n2c1C1CC1CO
InChIKey: CEYYRHMGNJNJEA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 412.41, ALogP 3.91, HBA 5, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1CO
InChIKey: BEMABQWYNJVTRG-WCBMZHEXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 418.83, ALogP 3.08, HBA 7, HBD 1, PSA 72.42, QED 0.71
Compound (SMILES): O=c1cc(Cn2nc(C(F)(F)F)cc2Cl)nc2sc(C(F)(F)F)c([C@@H]3C[C@H]3CO)n12
InChIKey: KGPOTSSQCVGUOP-POYBYMJQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.8, ALogP 3.79, HBA 7, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): Cc1sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N
InChIKey: SQALNDKGODGXJT-WCBMZHEXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN1/GluN2A NMDAR (unknown origin) expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 413.81, ALogP 3.61, HBA 7, HBD 0, PSA 75.98, QED 0.66
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-POYBYMJQSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN2A receptor (unknown origin)
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)on4)n3)cc2)C1
InChIKey: GMZPYGDCWQYYAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.41, ALogP 3.58, HBA 7, HBD 1, PSA 105.49, QED 0.52
Compound (SMILES): Cc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: XMOXLNOYQBCXQH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.44, ALogP 3.88, HBA 7, HBD 1, PSA 105.49, QED 0.5
Compound (SMILES): CCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: GTOHVIRIULGSEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.46, ALogP 4.14, HBA 7, HBD 1, PSA 105.49, QED 0.47
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: HZOFIHKGEPDKJZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 444.49, ALogP 4.53, HBA 7, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): CCCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: LFGUWCCYLFPFKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 458.52, ALogP 4.92, HBA 7, HBD 1, PSA 105.49, QED 0.38
Compound (SMILES): CC(C)Cc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: FIQMYTYVSJKMNV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 458.52, ALogP 4.77, HBA 7, HBD 1, PSA 105.49, QED 0.4
Compound (SMILES): CC(C)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: HVUYQYURSAXQEO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.49, ALogP 4.7, HBA 7, HBD 1, PSA 105.49, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4C4CC4)n3)cc2)C1
InChIKey: USQBYAXALATVIP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.48, ALogP 4.45, HBA 7, HBD 1, PSA 105.49, QED 0.45
Compound (SMILES): CC(C)(C)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: HRPSBHVSFBEQRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.52, ALogP 4.87, HBA 7, HBD 1, PSA 105.49, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4-c4ccccc4)n3)cc2)C1
InChIKey: HZHVXSADFVTJOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 478.51, ALogP 5.24, HBA 7, HBD 1, PSA 105.49, QED 0.34
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: MVGGESVLDQUSPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 470.41, ALogP 4.59, HBA 7, HBD 1, PSA 105.49, QED 0.44
Compound (SMILES): CC(F)(F)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: VRKIBLMQZSLKNF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 466.44, ALogP 4.69, HBA 7, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1CC(C)C
InChIKey: SDVLOQHJJPNZLT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.5, ALogP 4.06, HBA 7, HBD 1, PSA 105.49, QED 0.55
Compound (SMILES): CC(C)Cc1onc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C(F)(F)F
InChIKey: KKZAKGKOIPIRBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 450.42, ALogP 4.13, HBA 7, HBD 1, PSA 105.49, QED 0.57
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4cc(-c5ccccc5)no4)n3)cc2)C1
InChIKey: XFYGBGXQISCNRY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.41, ALogP 3.58, HBA 7, HBD 1, PSA 105.49, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIKey: MFLWIZTZAJPUTF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.44, ALogP 3.88, HBA 7, HBD 1, PSA 105.49, QED 0.5
Compound (SMILES): CCCc1c(-c2ccccc2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIKey: BWKUVASDAJWATN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 444.49, ALogP 4.53, HBA 7, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: UKGROMSNWKWCLS-HJPURHCSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.53, ALogP 2.55, HBA 8, HBD 2, PSA 118.23, QED 0.59
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)ncc1F
InChIKey: RZMVHYBWXVZDHC-BTDLBPIBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.43, ALogP 0.89, HBA 8, HBD 2, PSA 118.23, QED 0.78
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: ZPAVWCJTQRQRQL-VOJFVSQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.45, ALogP 1.19, HBA 8, HBD 2, PSA 118.23, QED 0.77