lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)N=C1N
InChIKey: URQFBHCCEWZHPM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 217.27, ALogP 1.08, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: LQOCXPOKEPYGTJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): CN1C(=O)CC(C)(CCc2cccc(-c3ccccc3)c2)N=C1N
InChIKey: CWIATWAMZSVNNY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human full length BACE1 expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.42, ALogP 3.22, HBA 3, HBD 1, PSA 58.69, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: VDFBMQAUECXNKR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human full length BACE1 expressed in HEK293 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.45, ALogP 3.23, HBA 4, HBD 1, PSA 67.92, QED 0.9
Compound (SMILES): COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: VDFBMQAUECXNKR-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human full length BACE1 expressed in HEK293 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 351.45, ALogP 3.23, HBA 4, HBD 1, PSA 67.92, QED 0.9
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: MZAPDYQWIGAEQO-FCHUYYIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 512.07, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DJWUDIFTUQYCIR-TZIWHRDSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.06, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CC[C@@H](N)C(F)F)c1ccccc1
InChIKey: RZPQYTXPEIHPIJ-OFNKIYASSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.47, ALogP 4.61, HBA 2, HBD 1, PSA 49.57, QED 0.67
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(O)(CC)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IOUDUPKHXQXVDO-TZIWHRDSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 499.07, ALogP 4.57, HBA 5, HBD 1, PSA 87.15, QED 0.62
Compound (SMILES): CCCC1(O)CCN(C(=O)OC2([C@H]3CCC[C@@H](CC)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIKey: FOLUGZSGXXYTEH-CKALXEAQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.07, ALogP 4.57, HBA 5, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(CCO)(OC)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZHOWHCLRECEVRT-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.1, ALogP 4.19, HBA 6, HBD 1, PSA 96.38, QED 0.54
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)[C@@H](C)C3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DUOAZAFFYQVCTN-CZTZKLFOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)C[C@@H]3C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SBTDYVQAJSLKGT-CZTZKLFOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZXKFOORTJYGGON-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.09, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CC4CCC(C3)N4CCO)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LXOFZYZTCPEGNV-ZDTVFLJBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 526.1, ALogP 3.47, HBA 6, HBD 1, PSA 90.39, QED 0.59
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZHHZSKBELFZJRW-IFMALSPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.66, ALogP 3.21, HBA 6, HBD 1, PSA 90.39, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: RQUJIMALDSRANB-RCZVLFRGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 521.7, ALogP 4.77, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: NWJCPVAPRMDAHE-XMSQKQJNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.65, ALogP 3.34, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: DEJWTLJOFWQSOK-CJFMBICVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 539.69, ALogP 4.91, HBA 5, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCC(N4CCCCC4)CC3)CC2)N1S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: GQSUXZRLLOENIW-RCZVLFRGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 539.69, ALogP 4.91, HBA 5, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCCO)CC1
InChIKey: SKFSVRSCXGCDBK-XZOQPEGZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 526.1, ALogP 3.33, HBA 6, HBD 1, PSA 90.39, QED 0.56
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of gamma-secretase assessed as reduction of cell A-beta-40 level
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CCCCCC1
InChIKey: NMCXSWNTABUZSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 372.48, ALogP 4.64, HBA 6, HBD 2, PSA 86.52, QED 0.63
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MAFMPVLBSWXLHL-PDBXOOCHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.64, ALogP 7.12, HBA 2, HBD 3, PSA 65.12, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: OMBCFZUVQAWPNO-QNEBEIHSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.64, ALogP 7.12, HBA 2, HBD 3, PSA 65.12, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: YJVMJUDLMFBYFZ-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 438.66, ALogP 7.35, HBA 2, HBD 3, PSA 65.12, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: LCQKHZYXPCLVBI-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.67, ALogP 7.57, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): O=C(CCCCC1CCSS1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: ANAYYVXDULHHDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.54, ALogP 4.25, HBA 4, HBD 3, PSA 65.12, QED 0.48
Compound (SMILES): CCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: RNYSECALLZNZML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.5, ALogP 5.06, HBA 2, HBD 3, PSA 65.12, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MOQBGJJXYJJJFQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.53, ALogP 5.45, HBA 2, HBD 3, PSA 65.12, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QQBDEDWKRBGEJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.49, ALogP 4.73, HBA 2, HBD 3, PSA 65.12, QED 0.46
Compound (SMILES): O=C(CCCCCCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: WOBPQMHJUJMRCY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.52, ALogP 5.12, HBA 2, HBD 3, PSA 65.12, QED 0.41
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: DEHYSEZIPYXONN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.54, ALogP 5.51, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): CCCCCc1cccc(CC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: QHOQQQALRIPHRY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.49, ALogP 4.51, HBA 2, HBD 3, PSA 65.12, QED 0.49
Compound (SMILES): O=C(Cc1cccc(-c2ccccc2)c1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: HDZNSBAISQLELX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.45, ALogP 4.44, HBA 2, HBD 3, PSA 65.12, QED 0.47
Compound (SMILES): CCCCCc1cccc(-c2cccc(CCCC(=O)NCCc3c[nH]c4ccc(O)cc34)c2)c1
InChIKey: HPQSPNUNSDIZNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 6.95, HBA 2, HBD 3, PSA 65.12, QED 0.2
Compound (SMILES): CCCCCc1ccc2ccc(CCCC(=O)NCCc3c[nH]c4ccc(O)cc34)cc2c1
InChIKey: CNZGCCOPOFWOGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.6, ALogP 6.44, HBA 2, HBD 3, PSA 65.12, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: BSDCXXMEVRPTGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 365.48, ALogP 4.21, HBA 2, HBD 4, PSA 77.15, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LDJSYAUKRKXILX-FYYLOGMGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 502.62, ALogP 3.26, HBA 5, HBD 2, PSA 103.33, QED 0.56
Compound (SMILES): O=C1NC[C@H](c2ccccc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: QLDGTBFTXTWRGN-IEBWSBKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.53, ALogP 2.13, HBA 5, HBD 3, PSA 112.12, QED 0.57
Compound (SMILES): CCCCCc1cccc(NC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: OVRRQDJUGUGMAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.48, ALogP 4.97, HBA 2, HBD 4, PSA 77.15, QED 0.43
Compound (SMILES): O=C1NCC(c2ccc(O)cc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VBVQWORFXCWYDA-LRTDYKAYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 1.84, HBA 6, HBD 4, PSA 132.35, QED 0.47
Compound (SMILES): O=C(NCCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: XYUSEFZYZNUSRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.96, HBA 2, HBD 4, PSA 77.15, QED 0.56
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: KNUZJTQBARBXMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 3.61, HBA 2, HBD 4, PSA 77.15, QED 0.54
Compound (SMILES): O=C1NCC(c2ccsc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SQGMZUYNMBXPCG-FBMWCMRBSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.56, ALogP 2.2, HBA 6, HBD 3, PSA 112.12, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Nc1cccc(-c2ccccc2)c1
InChIKey: QOCJWZDOWRRCEB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 4.9, HBA 2, HBD 4, PSA 77.15, QED 0.4
Compound (SMILES): O=C(NCCc1ccc(-c2ccccc2)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: LGIBONZOJNLYMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.62, HBA 2, HBD 4, PSA 77.15, QED 0.37
Compound (SMILES): O=C(NCCc1ccc(Oc2ccccc2)cc1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: DUURBSGUCCFYIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 4.75, HBA 3, HBD 4, PSA 86.38, QED 0.33
Compound (SMILES): CC(C)C1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1
InChIKey: VEHSPEHQVKZXJV-BZSJEYESSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.51, ALogP 1.62, HBA 5, HBD 3, PSA 112.12, QED 0.71
Compound (SMILES): O=C1NCC(Cc2ccccc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: AKEVIWRLWQZPHU-ROPPNANJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.55, ALogP 2.21, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NCC(c2ccccc2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LLKYZEVAQYETNP-XCWJXAQQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NCC(c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FLWCBOSXEQHPKS-LRTDYKAYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2ccccc2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LLKYZEVAQYETNP-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: IMSLJIUGZXXBQE-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.7, ALogP 8.29, HBA 3, HBD 3, PSA 74.35, QED 0.14
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: NTLRPWRFUMVSJV-PDBXOOCHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 7.73, HBA 3, HBD 3, PSA 74.35, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: XLDRFZQJNBBTGL-QNEBEIHSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 7.73, HBA 3, HBD 3, PSA 74.35, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: XACJXDNZWIICFZ-HZJYTTRNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.68, ALogP 7.96, HBA 3, HBD 3, PSA 74.35, QED 0.15
Compound (SMILES): CCCCCc1cccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: QGJUJJGMTQTLQQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.46, ALogP 4.94, HBA 3, HBD 3, PSA 74.35, QED 0.49
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(-c2ccccc2)c1
InChIKey: FQAMJVSKMMVDOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 4.87, HBA 3, HBD 3, PSA 74.35, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)c1
InChIKey: CEJTUXZGAJHLKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.5, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: HNHLMQTUGBZYKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.5, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(C(F)(F)F)c1
InChIKey: LXJJMPXQEWHJAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.32, ALogP 4.22, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(C(F)(F)F)cc1
InChIKey: SKUUVNSSRZHULF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.32, ALogP 4.22, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(Cl)c1
InChIKey: KHMWONIAKIGLAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.77, ALogP 3.86, HBA 3, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(Cl)cc1
InChIKey: POLXQQBRCVCAPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.77, ALogP 3.86, HBA 3, HBD 3, PSA 74.35, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1cccc(I)c1
InChIKey: UTVITEBUYNFRIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.22, ALogP 3.81, HBA 3, HBD 3, PSA 74.35, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(I)cc1
InChIKey: JLHFCJWLPUCNSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.22, ALogP 3.81, HBA 3, HBD 3, PSA 74.35, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc2ccccc2c1
InChIKey: LUTFVXBIRTVZJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 4.36, HBA 3, HBD 3, PSA 74.35, QED 0.51
Compound (SMILES): COc1ccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: JDUHALWQGIVKRL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 3.21, HBA 4, HBD 3, PSA 83.58, QED 0.67
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)Oc1ccc(OCc2ccccc2)cc1
InChIKey: CDPFIJGBIPXSIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium elevation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.78, HBA 4, HBD 3, PSA 83.58, QED 0.42
Compound (SMILES): O=C1NC[C@H](c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FLWCBOSXEQHPKS-VQIMIIECSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2cccc(F)c2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LDQFBBAHZQASTE-RDTXWAMCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.51, ALogP 2.41, HBA 5, HBD 3, PSA 112.12, QED 0.53
Compound (SMILES): COCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: RMQWYDFJHWYQBI-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.59, ALogP 2.77, HBA 6, HBD 2, PSA 112.56, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCO)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: WQJBPGOXGSKUOY-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 528.56, ALogP 2.12, HBA 6, HBD 3, PSA 123.56, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCOC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: ZFMZZZFMTWJEHQ-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 596.56, ALogP 3.66, HBA 6, HBD 2, PSA 112.56, QED 0.42
Compound (SMILES): CN(C)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: XCPUDTSCFHHBHP-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.63, ALogP 2.69, HBA 6, HBD 2, PSA 106.57, QED 0.49
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCN2CCOCC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KCVQZSVWXQUJHF-HYBUGGRVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.67, ALogP 2.46, HBA 7, HBD 2, PSA 115.8, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(Cc2ccccn2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: RJDQCXSYOMEUKI-NTKDMRAZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.62, ALogP 3.72, HBA 6, HBD 2, PSA 116.22, QED 0.38
Compound (SMILES): CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: FXGAKFCCNIIEPA-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.66, ALogP 3.49, HBA 6, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): C[S+]([O-])CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: DBCLRSQXKGHQDK-BKVHBMEDSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.65, ALogP 2.5, HBA 6, HBD 2, PSA 126.39, QED 0.44
Compound (SMILES): CS(=O)(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: PEYRLOIWDKHZQX-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.65, ALogP 2.17, HBA 7, HBD 2, PSA 137.47, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: BWZFCOPYHPMTAO-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.6, ALogP 3.53, HBA 5, HBD 2, PSA 103.33, QED 0.52
Compound (SMILES): CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: QYZZXEJCRLEDGT-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.53, ALogP 2.75, HBA 5, HBD 2, PSA 103.33, QED 0.58
Compound (SMILES): CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: OGIBPYRHRUGSMY-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 512.56, ALogP 3.14, HBA 5, HBD 2, PSA 103.33, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCF)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LBXBNMNARNXVNF-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.55, ALogP 3.09, HBA 5, HBD 2, PSA 103.33, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: JATCZIYRLPWDHO-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.54, ALogP 3.39, HBA 5, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): CC(C)C(=O)N[C@H]1CCC23CC24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO
InChIKey: PZQLEQUEGAJQMS-AJRVKQTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.74, ALogP 3.64, HBA 5, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-YLGOGADGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CC(C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: FENKOJPRFYQGAG-ZRRPKQBOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 502.74, ALogP 3.8, HBA 5, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-BQFCYCMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: OOUQMNMVOKCSIZ-RYRKJORJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 441.64, ALogP 4.08, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: XSHZFWXNHJNUBT-FZCLLLDFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 495.64, ALogP 5.32, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: ZANJNSDVAJGSLB-LFABVHOISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 509.66, ALogP 5.98, HBA 5, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-JXFKEZNVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): CC[C@H](C)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIKey: OOBJCUGOYDSDKU-JYEUPPAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.77, ALogP 4.19, HBA 5, HBD 3, PSA 89.87, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)CCc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: QPNXNWQEJMCDFF-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.64, ALogP 5.59, HBA 5, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): COC(C)(C)CCCC(C)c1cnc(NC(=O)[C@H](C)NC(=O)CCc2cc(F)cc(F)c2)s1
InChIKey: MPXNYRBVXQWUHY-LYKKTTPLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 481.61, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)O)s1
InChIKey: BTJLPORGNBDFMK-IGGKNEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 441.64, ALogP 3.82, HBA 6, HBD 4, PSA 111.55, QED 0.42
Compound (SMILES): CC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: PFZGYKJSYVRLLH-HUASUHLISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.67, ALogP 4.49, HBA 5, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-BSRYDQRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: HUUODIVJSGBBHL-LIQNAGFCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.7, ALogP 4.88, HBA 5, HBD 1, PSA 62.13, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-XYJFISCASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1
InChIKey: URHOPXMUZHWVON-SOLBZPMBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 455.67, ALogP 4.47, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: UGJGWPDUYBCBOG-OAOQIFMYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CN)s1
InChIKey: XSSUNYOTSJFODB-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 382.44, ALogP 2.35, HBA 5, HBD 3, PSA 97.11, QED 0.65