lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cnc2ccccc2c1
InChIKey: VYECARJSDZCAQH-BQVXCWBNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 66300 nM (pChEMBL 4.179999828338623)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 32300 nM (pChEMBL 4.489999771118164)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 33200 nM (pChEMBL 4.480000019073486)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 34400 nM (pChEMBL 4.460000038146973)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 35900 nM (pChEMBL 4.449999809265137)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 43100 nM (pChEMBL 4.369999885559082)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 359.43, ALogP 3.43, HBA 6, HBD 0, PSA 54.68, QED 0.66
Compound (SMILES): CCCN(Cc1cc(=O)n2c(C(=O)NCC)c(C)sc2n1)c1ccc(F)cc1
InChIKey: SOLNXGKKSRKZTH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 402.5, ALogP 3.37, HBA 6, HBD 1, PSA 66.71, QED 0.66
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cc3cccc(C#N)c3)cc(=O)n12
InChIKey: OAABRTSOIPXXHO-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 32900 nM (pChEMBL 4.480000019073486)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 66200 nM (pChEMBL 4.179999828338623)
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(F)(F)F)c3F)cc(=O)n12
InChIKey: ZBZNBRLJRWPWRY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.4, ALogP 3.56, HBA 5, HBD 1, PSA 63.47, QED 0.67
Compound (SMILES): CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: MQDBLHZAPZLITE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flop isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 429.42, ALogP 2.48, HBA 8, HBD 1, PSA 90.52, QED 0.65
Compound (SMILES): CCN(Cc1cc(=O)n2c([C@@H]3C[C@H]3CO)c(C)sc2n1)c1ccc(F)cc1
InChIKey: QJWNABRYUWESMF-SUMWQHHRSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 32600 nM (pChEMBL 4.489999771118164)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 36100 nM (pChEMBL 4.440000057220459)
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 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of human GluA2 AMPAR flip isomer expressed in Dox-inducible cells measured every 5 mins by BD calcium indicator dye based-fluorescence analysis in presence of glutamate
Measurement: EC50 = 702 nM (pChEMBL 6.150000095367432)
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 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 = 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 > 31 nM (pChEMBL 7.508999824523926)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.42, ALogP 4.13, HBA 7, HBD 1, PSA 105.49, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1
InChIKey: MFLWIZTZAJPUTF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.45, ALogP 1.19, HBA 8, HBD 2, PSA 118.23, QED 0.77
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(C)c1F
InChIKey: AQAKKPAIUKJXTE-XYZCENFISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by LC-MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 424.89, ALogP 1.98, HBA 7, HBD 2, PSA 94.44, QED 0.78
Compound (SMILES): CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(OC)c1F
InChIKey: ZTDGQYJGQFFPJD-YYSFKGJASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.92, ALogP 2.23, HBA 7, HBD 2, PSA 94.44, QED 0.76
Compound (SMILES): CCCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(Cl)s3)C2)nc(OC)c1F
InChIKey: KPZCPKGBTLMHPQ-OVWNDWIMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.94, ALogP 2.62, HBA 7, HBD 2, PSA 94.44, QED 0.72
Compound (SMILES): CCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: NAIWJSDALLQSJO-BUXKBTBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.48, ALogP 1.58, HBA 8, HBD 2, PSA 118.23, QED 0.76
Compound (SMILES): CSc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: RVOBSBJZKQOYEK-VOJFVSQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.52, ALogP 1.91, HBA 8, HBD 2, PSA 109, QED 0.56
Compound (SMILES): CNc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
InChIKey: ZGUINBOSNMEMBB-VOJFVSQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemiluminescence-based sandwich ELISA
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.47, ALogP 1.23, HBA 8, HBD 3, PSA 121.03, QED 0.69
Compound (SMILES): O=C(NO)c1cccc(NCc2ccccc2)c1
InChIKey: SQFOJBYAJUPZOG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 242.28, ALogP 2.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(NC2CCCCC2)c1
InChIKey: TWZHENNXYLFJPF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 234.3, ALogP 2.55, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CN(C)c1cccc(C(=O)NO)c1
InChIKey: XWYCFRKQCGRJSB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 180.21, ALogP 0.87, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): O=C(NO)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: CDCGMRYYMQFOPS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.4, ALogP 4.01, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC1CCCCC1
InChIKey: VSDQIPZOWJKAEG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 248.33, ALogP 2.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(NO)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: NLOPDNFVGBQPLK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 256.26, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: ROYNQMDXPFEFHJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 270.29, ALogP 2.37, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1
InChIKey: XJRKOVTYPFIMNR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 286.29, ALogP 2.07, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(F)c(NC(=O)c2ccccc2)c1
InChIKey: UPAYMPOAHXSQCY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 317.8 nM (pChEMBL 6.5)
Descriptors: MW 274.25, ALogP 2.2, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
InChIKey: BBBOKCZDRCMPOZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.71, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Br)c(NC(=O)c2ccccc2)c1
InChIKey: UCRLLMXUASTPGB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 191.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.16, ALogP 2.82, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1ccc(Cn2c([C@@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IXYGNNGNXNGTKZ-QCENPCRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 571.69, ALogP 5.17, HBA 7, HBD 3, PSA 123.74, QED 0.2
Compound (SMILES): COc1ccc(Cn2c([C@H](N)Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: IXYGNNGNXNGTKZ-GRKNLSHJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.69, ALogP 5.17, HBA 7, HBD 3, PSA 123.74, QED 0.2
Compound (SMILES): COc1ccc(Cn2c([C@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: LFNRSBOROBEJIW-JHOUSYSJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 613.72, ALogP 5.35, HBA 7, HBD 3, PSA 126.82, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2F)cc1
InChIKey: XDUYYVYSUSRUMY-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 631.71, ALogP 5.48, HBA 7, HBD 3, PSA 126.82, QED 0.16
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(F)cc(F)n2)cc1
InChIKey: WBOYZCPFUUADKG-FIRIVFDPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.7, ALogP 5.62, HBA 7, HBD 3, PSA 126.82, QED 0.15
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2=CCCCO2)cc1
InChIKey: SFFGKVUDXGNQIY-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a transfected in CHO cells assessed as inhibition of ghrelin-induced intracellular calcium mobilization measured over 60 secs by fluo-4AM dye-based fluorometric method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 618.74, ALogP 5.33, HBA 7, HBD 3, PSA 123.16, QED 0.17
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)O)cc1
InChIKey: KPPHIRYHJPMQHU-GLGKVNTQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 860.07, ALogP 5.95, HBA 9, HBD 7, PSA 208.15, QED 0.05
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1
InChIKey: BASVUWGQSJKBPF-GLGKVNTQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 859.09, ALogP 5.92, HBA 9, HBD 7, PSA 213.94, QED 0.05
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: RZBIQVZXTUBILW-HKWZHHDHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Competitive binding affinity to human SNAP-tagged GHS-R1a expressed in HEK293T cells incubated at 4 degC for 3 hrs or at room temperature for 1 hr by Tag-lite assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 902.16, ALogP 5.64, HBA 10, HBD 8, PSA 239.96, QED 0.04
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: JPUXYRWHWDPZKP-JGEAEGMWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 661.81, ALogP 4.18, HBA 8, HBD 6, PSA 181.76, QED 0.06
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: VLDXIRYGXGIOAY-FSRLPRDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 675.84, ALogP 4.57, HBA 8, HBD 6, PSA 181.76, QED 0.08
Compound (SMILES): COC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1
InChIKey: ZPCUFYOWDKVSHD-KTOFVPSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 789.98, ALogP 5.39, HBA 10, HBD 6, PSA 208.06, QED 0.03
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)n1Cc1ccc(OC)cc1
InChIKey: MEJZWPBRBXBJGA-HRDCOALPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 903.14, ALogP 5.92, HBA 11, HBD 7, PSA 237.16, QED 0.02
Compound (SMILES): COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
InChIKey: XXNWSVVAHVMDCR-LLOHNCSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1a expressed in HEK293T cells after 45 mins by HTRF-based IP3 turnover assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 888.13, ALogP 5.23, HBA 10, HBD 8, PSA 253.95, QED 0.03
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: SSTRKMSFTVOWMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1859 nM (pChEMBL 5.730000019073486)
Descriptors: MW 379.54, ALogP 6.16, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(C(=O)N[C@H]2CC[C@H](C)CC2)c1OC
InChIKey: ADUJZEZUSCSMMJ-LBZQVFOQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 3608 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.54, ALogP 6.01, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c1OC
InChIKey: ADUJZEZUSCSMMJ-CXGRPWHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.54, ALogP 6.01, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CCCCc1cc(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: KUPVTLMSTWBDHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 6111 nM (pChEMBL 5.210000038146973)
Descriptors: MW 397.53, ALogP 6.3, HBA 2, HBD 1, PSA 38.33, QED 0.56
Compound (SMILES): CCCCc1cc(-c2ccc(F)cc2)cc(C(=O)N[C@H]2CC[C@H](C)CC2)c1OC
InChIKey: SFCSSUMEIUAUEU-VVOJOOEHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 397.53, ALogP 6.15, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CCCCc1cc(-c2ccc(F)cc2)cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c1OC
InChIKey: SFCSSUMEIUAUEU-LMTLIKQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 2523 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.53, ALogP 6.15, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: HPKWJGIAHBJWCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 904.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.55, ALogP 6.54, HBA 2, HBD 1, PSA 38.33, QED 0.45
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: SHJVXFLSBNZEFJ-FEHRVWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 3086 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.55, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: SHJVXFLSBNZEFJ-KJDSRRNHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.55, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(Cc3ccc(F)cc3)c(OC)c(C(=O)NC3CCCCCC3)c2)cc1
InChIKey: YCTXCDDTPKHQGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 461.58, ALogP 6.55, HBA 3, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(Cc3ccc(F)cc3)c(OC)c(C(=O)N[C@H]3CC[C@H](C)CC3)c2)cc1
InChIKey: HZHXBNFURCDJKR-FEHRVWHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 461.58, ALogP 6.41, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(Cc3ccc(F)cc3)c(OC)c(C(=O)N[C@H]3CC[C@@H](C)CC3)c2)cc1
InChIKey: HZHXBNFURCDJKR-KJDSRRNHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.58, ALogP 6.41, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccc(F)cc2)cc1C(=O)NC1CCCCCC1
InChIKey: PBWANSOKWDCRQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 2831 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.54, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: KLRWFEAFBIYIBF-YGFACIEFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 449.54, ALogP 6.54, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): COc1c(Cc2ccc(F)cc2)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: KLRWFEAFBIYIBF-HMRCJKRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 449.54, ALogP 6.54, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): COc1c(Cc2ccccc2)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: HQMXFSNYNCBHGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 413.56, ALogP 6.41, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): COc1c(Cc2ccccc2)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1
InChIKey: IKZMPAFFXXAWEZ-WBANQOEISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 2502 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.56, ALogP 6.26, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OCCCC)c(CC=C)c2)c1
InChIKey: VKMGZUWZQPKSFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 322.45, ALogP 5.7, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of human BLK using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1
InChIKey: GUFVTKTWKYLOQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 349.4, ALogP 2.99, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: NIIYHUNRXQLMBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 351.37, ALogP 1.98, HBA 9, HBD 2, PSA 130.9, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cncnc21
InChIKey: CSEOONOVPLSZSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human mTOR by LanthaScreen Kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 294.32, ALogP 2.8, HBA 7, HBD 1, PSA 95.65, QED 0.61