lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(CNc1cccc2oc(CCc3cccc(Cl)c3)nc12)c1ccccn1
InChIKey: HUUNBONLLMRNTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.86, ALogP 5.87, HBA 4, HBD 1, PSA 50.95, QED 0.41
Compound (SMILES): Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: KBJGRHGRZYRRHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 370.88, ALogP 4.41, HBA 5, HBD 2, PSA 62.98, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2o1
InChIKey: XUJDKFIEXNZSEL-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.45, ALogP 4.28, HBA 8, HBD 1, PSA 127.58, QED 0.42
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1CCc2ccccc2N1c1ccccc1
InChIKey: RNBJISATPAUHAD-KEKNWZKVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 362.47, ALogP 3.78, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC1CN2CCC1CC2
InChIKey: FVIWHTVYXWHHSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 336.43, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc(Br)cn3)ccc2o1
InChIKey: QAQUPWNQCHYROD-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 415.34, ALogP 4.62, HBA 5, HBD 1, PSA 54.19, QED 0.64
Compound (SMILES): FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3Cl)nc12)c1ccccn1
InChIKey: XJXJXCYHRDBBJX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 434.27, ALogP 6.32, HBA 4, HBD 1, PSA 50.95, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)NO
InChIKey: VNUHFKHIYWNVCQ-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against histone deacetylase 1
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 322.32, ALogP 2, HBA 4, HBD 2, PSA 86.71, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: JUSSVZPDQWWYHB-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 379.46, ALogP 4.98, HBA 5, HBD 1, PSA 71.55, QED 0.46
Compound (SMILES): CC(C)=C(O)Cc1c(O)c(C(=O)CC(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: KRWGFNWOCSIIOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.48, ALogP 5.49, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1
InChIKey: KZYSJSHKARXXOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.42, ALogP 3.99, HBA 8, HBD 1, PSA 94.55, QED 0.41
Compound (SMILES): Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: CDJAIRYCIJZATA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 437.94, ALogP 3.99, HBA 8, HBD 2, PSA 93.69, QED 0.45
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: GBQVXJQOYJMSLM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 505.6, ALogP 5.01, HBA 5, HBD 2, PSA 107.11, QED 0.51
Compound (SMILES): CCCC1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: YPBIYYFCLCGRRL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.51, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CNCCCC1(C(C)C)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: PHZZSZDDGUPIKS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.51, ALogP 4.86, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(Cl)cc2)CC4)CC1
InChIKey: RDTMBNGZUMUZNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.92, ALogP 3.84, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: ZMRVHKODSZAOOF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 555.61, ALogP 5.89, HBA 5, HBD 2, PSA 107.11, QED 0.41
Compound (SMILES): CCCCC1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: ZTNSUUWAQMMYEF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.53, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CNCCCC1Cc2cc(F)ccc2N(c2ccc(C)cc2)C1=O
InChIKey: BEKVIGOVWYQMOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.42, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(C#N)cc2)CC4)CC1
InChIKey: JRDLISSMNWQRBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 397.48, ALogP 3.06, HBA 5, HBD 0, PSA 63.47, QED 0.67
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccccc2C(F)(F)F)CC4)CC1
InChIKey: KUCJQCCHBWTUDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.47, ALogP 4.21, HBA 4, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: MSKFDCSXYJKRMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 337.23, ALogP 4.8, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccc1F
InChIKey: KUDNCXPVWDOOSQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 300.35, ALogP 3.94, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1C2CCC1C(c1cnc(Cl)c(-c3ccccc3)c1)C2
InChIKey: IZAPZXWJLZOIJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 298.82, ALogP 4.35, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): Cc1ccc(N2CC3(CCC(C(C)(C)C)CC3)N(Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)C2=O)cc1
InChIKey: TWFTWXWRYKFWJK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.64, ALogP 5.18, HBA 5, HBD 2, PSA 107.11, QED 0.5
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cn3)ccc2o1
InChIKey: TXOSDVWTUXHGDQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 380.45, ALogP 4.37, HBA 6, HBD 1, PSA 84.44, QED 0.48
Compound (SMILES): CNCCCC1Cc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
InChIKey: BOPYYBXXVMRACX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.87, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccccc2Cl)CC4)CC1
InChIKey: LVJFLUWYSLZHRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.92, ALogP 3.84, HBA 4, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3cccc(C#N)c3)ccc2o1
InChIKey: PEWLPDKQQBFTNZ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 345.45, ALogP 5.07, HBA 4, HBD 1, PSA 52.2, QED 0.7
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VSGDYFXFEPKTGU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 559.59, ALogP 5.99, HBA 6, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(Br)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: KQLMQOFZYMMXDB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 566.5, ALogP 5.63, HBA 5, HBD 2, PSA 107.11, QED 0.42
Compound (SMILES): CNCCCC1(C)Cc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
InChIKey: JTBUWXHKRDNJAX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.9, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCC1(CCCNC)Cc2cc(Cl)ccc2N(c2ccc(C)cc2)C1=O
InChIKey: GWNCELRRXGHFMX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 370.92, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(C(F)(F)F)nc2)CC4)CC1
InChIKey: LEAUQAPSKBANBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 441.46, ALogP 3.6, HBA 5, HBD 0, PSA 52.57, QED 0.61
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cccc3ncccc23)CC4)CC1
InChIKey: WBFASLOAEQLKGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.52, ALogP 3.74, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3cncnc3)ccc2o1
InChIKey: NLPMLTRUKLCZIM-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 322.41, ALogP 3.99, HBA 5, HBD 1, PSA 54.19, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: OZMKTBYYAJWYNB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 575.63, ALogP 6.21, HBA 4, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: BTHIALRARVMMLP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 571.6, ALogP 5.77, HBA 6, HBD 2, PSA 116.34, QED 0.39
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: YRDUYFDZUXHVNG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 589.61, ALogP 5.73, HBA 5, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CC(C)(C)C1CCC2(CC1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: HDKQBFLVAVRWLS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 585.59, ALogP 5.29, HBA 7, HBD 2, PSA 133.41, QED 0.38
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: QDDBXFCWDQKYJE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 589.66, ALogP 6.6, HBA 4, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: FVDONABKZHMTCY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 585.63, ALogP 6.16, HBA 6, HBD 2, PSA 116.34, QED 0.36
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SZVNRFIDUGNUEK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 603.64, ALogP 6.12, HBA 5, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: ALRZRNFSVGHKHO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 599.61, ALogP 5.68, HBA 7, HBD 2, PSA 133.41, QED 0.37
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3cnccn3)ccc2o1
InChIKey: APPCHERHMITZAR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 322.41, ALogP 3.99, HBA 5, HBD 1, PSA 54.19, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCc2nn[nH]n2)cc1
InChIKey: BBEVWACOHXBZRJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 599.66, ALogP 5.84, HBA 6, HBD 2, PSA 116.34, QED 0.35
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(S(C)(=O)=O)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: NYGWTHMERMBORG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 565.7, ALogP 4.27, HBA 7, HBD 2, PSA 141.25, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ncccc3[N+](=O)[O-])ccc2o1
InChIKey: OTJGDICFOHRMDU-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 366.42, ALogP 4.51, HBA 6, HBD 1, PSA 84.44, QED 0.51
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1cccc(OC(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: WIIFCMOBOWBLCF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.6, ALogP 5.77, HBA 6, HBD 2, PSA 116.34, QED 0.39
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1cccc(OC(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SCUZBXVRWJQMGD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 575.63, ALogP 6.21, HBA 4, HBD 2, PSA 99.18, QED 0.39
Compound (SMILES): CCCCCOc1ccccc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: UBLVDUGLPDCNKB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.41, ALogP 3.94, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCCCCOc1ncccc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: GEQPYYBTCJVBRL-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1543 nM (pChEMBL 5.809999942779541)
Descriptors: MW 319.4, ALogP 3.33, HBA 4, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)c(C(F)(F)F)o1
InChIKey: HLQZOVOBNOQXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.46, ALogP 4.11, HBA 5, HBD 0, PSA 52.82, QED 0.6
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)o1
InChIKey: DNASOPMPZKFRCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.48, ALogP 2.79, HBA 6, HBD 0, PSA 65.71, QED 0.67
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(F)c(F)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: MVSZGXPGZVTGHR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.59, ALogP 5.15, HBA 5, HBD 2, PSA 107.11, QED 0.48
Compound (SMILES): CCCCCOc1ncccc1C(O)C/C=C/CCCC(=O)OC
InChIKey: BJQATQHPNWIWFJ-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.44, ALogP 3.97, HBA 5, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cnn(C)c2C(F)(F)F)CC4)CC1
InChIKey: RCRXGUGILVHSPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 444.46, ALogP 2.94, HBA 6, HBD 0, PSA 57.5, QED 0.61
Compound (SMILES): CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cnn3ccccc23)CC4)CC1
InChIKey: VQJKCIGEXHHGPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 412.5, ALogP 2.84, HBA 6, HBD 0, PSA 56.98, QED 0.51
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccccc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: QJKHFICOHPNIPY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.61, ALogP 4.87, HBA 5, HBD 2, PSA 107.11, QED 0.53
Compound (SMILES): CC(c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C1=O
InChIKey: UURKGMHNYJQPCY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 594.56, ALogP 6.19, HBA 5, HBD 2, PSA 107.11, QED 0.35
Compound (SMILES): CCCCCOc1ccccc1C(O)CCCCCCC(=O)OC
InChIKey: MQQIFKHDIFMBST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.47, ALogP 4.8, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CCCCCOc1ncccc1C(O)CCCCCCC(=O)OC
InChIKey: BFHRRCYRDMEGBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 4.2, HBA 5, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)cnn1-c1ccccc1
InChIKey: TXRGJNXLUOJBIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.56, ALogP 3.68, HBA 6, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: WNSSKIBDALBFGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 491.6, ALogP 3.81, HBA 7, HBD 0, PSA 81.29, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(C1CCCCC1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: WPCBNIPPADNULW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.66, ALogP 5, HBA 5, HBD 2, PSA 107.11, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncccc3C#N)ccc2o1
InChIKey: DKDMHFQFBVQWPV-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 360.46, ALogP 4.34, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: JMCFSRJDUZTPRD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ccccc3[N+](=O)[O-])ccc2o1
InChIKey: BRNUYGZFXCZDOD-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 365.43, ALogP 5.11, HBA 5, HBD 1, PSA 71.55, QED 0.49
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCNCC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: BMCUOUFSLYKUKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 477.57, ALogP 3.47, HBA 7, HBD 1, PSA 90.08, QED 0.48
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(C(C)(C)C)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: SXHGBUOMJXXNES-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 1663 nM (pChEMBL 5.78000020980835)
Descriptors: MW 467.62, ALogP 4.46, HBA 5, HBD 2, PSA 107.11, QED 0.69
Compound (SMILES): CC(C)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C1=O
InChIKey: FLUPUROAZUARDP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 2556 nM (pChEMBL 5.590000152587891)
Descriptors: MW 453.59, ALogP 4.07, HBA 5, HBD 2, PSA 107.11, QED 0.71
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2cccc(C)c2)C1=O
InChIKey: KNTQYVICAJIRLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 322.45, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(F)cc2)C1=O
InChIKey: XWULIDJGQOXILD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 312.39, ALogP 3.66, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCOc1ncccc1C(O)C/C=C/CCCC(=O)[O-].[Na+]
InChIKey: VKOWDSWRQGUYNW-CVDVRWGVSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.89, HBA 4, HBD 2, PSA 79.65, QED 0.45
Compound (SMILES): CCCCCOc1ccccc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIKey: NRNAFUZKCDWKLJ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.44, ALogP 4.71, HBA 3, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(CC)CC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: BZYBLSFKAUZORD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 505.63, ALogP 4.2, HBA 7, HBD 0, PSA 81.29, QED 0.4
Compound (SMILES): CCc1cnc(Nc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)nc1
InChIKey: HFANPJHPCHNSRE-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 350.47, ALogP 4.56, HBA 5, HBD 1, PSA 54.19, QED 0.71
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccccc1Cl)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: ZJWPQVVQGKUHJK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 522.05, ALogP 5.52, HBA 5, HBD 2, PSA 107.11, QED 0.46
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(Cl)cc2)C1=O
InChIKey: JZXQQBOUEFCSBP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 328.84, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: DFPNKBKLTJXKDT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.43, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCOc1ncccc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIKey: ITJHMNXIQGBICM-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.43, ALogP 4.11, HBA 4, HBD 2, PSA 79.65, QED 0.53
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)OC
InChIKey: YACUEJKKHDKKTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 382.5, ALogP 5.18, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C(C)C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: AMELELHWAJMSSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 519.65, ALogP 4.59, HBA 7, HBD 0, PSA 81.29, QED 0.38
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: VMPLUYLDKYOFKE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 522.05, ALogP 5.52, HBA 5, HBD 2, PSA 107.11, QED 0.46
Compound (SMILES): CCc1ccc(N2C(=O)C(CCCNC)Cc3ccccc32)cc1
InChIKey: RPAXLFKEFIYMPQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.45, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1=O
InChIKey: GTKJFGPZQFGMLW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 362.4, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)OC
InChIKey: AYOJUROMFKIVAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.49, ALogP 4.57, HBA 5, HBD 1, PSA 68.65, QED 0.37
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: KTKOMBSDIQTVAJ-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 368.47, ALogP 5.09, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5C[C@@H](C)N[C@@H](C)C5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: LDXMLVDSNRDKRS-BGYRXZFFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 505.63, ALogP 4.24, HBA 7, HBD 1, PSA 90.08, QED 0.45
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: ZFEIFXVZUAQWMP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 526.08, ALogP 5.96, HBA 3, HBD 2, PSA 89.95, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ccc([N+](=O)[O-])cn3)ccc2o1
InChIKey: CLRNGUTYLHJBAW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 366.42, ALogP 4.51, HBA 6, HBD 1, PSA 84.44, QED 0.51
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: FKPQTOXELNJTMQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.45, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccc(C(C)C)cc2)C1=O
InChIKey: CSIVTULLSFNYFC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 350.51, ALogP 5.04, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIKey: ZQZGJLBUDDOOFW-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 369.46, ALogP 4.49, HBA 4, HBD 2, PSA 79.65, QED 0.48
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)C/C=C/CCCC(=O)OC
InChIKey: QZQQRILMZZQVCH-FNORWQNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1454 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.52, ALogP 5.73, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN6CCC[C@@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: GXMYCNTVOUYSEA-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.64, ALogP 4.34, HBA 7, HBD 0, PSA 81.29, QED 0.4
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(Cl)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: WWOAFYMISUXXEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 522.05, ALogP 5.52, HBA 5, HBD 2, PSA 107.11, QED 0.46
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: YQMJGYZSSOOMCO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.29, ALogP 4.83, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(C#N)cn3)ccc2o1
InChIKey: VHWGUEHVTQVOCK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 360.46, ALogP 4.34, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CCCCCCCC(=O)OC
InChIKey: SDYGVCKEVRKYCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.56, ALogP 6.35, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN6CCC[C@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1
InChIKey: GXMYCNTVOUYSEA-VWLOTQADSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]8-OH-DPAT as the radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 517.64, ALogP 4.34, HBA 7, HBD 0, PSA 81.29, QED 0.4
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1ccc(Cl)cc1Cl)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: IKLIYBRSBSSGBK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 556.5, ALogP 6.18, HBA 5, HBD 2, PSA 107.11, QED 0.39
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2ccc(F)c(F)c2)C1=O
InChIKey: OMMZYEKKLHJLJY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.41, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2cc(F)cc(F)c2)C1=O
InChIKey: HWOCKNMBFVXGDK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 344.41, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C#N)cc3)ccc2o1
InChIKey: KYBHNQOWEZBROX-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 345.45, ALogP 5.07, HBA 4, HBD 1, PSA 52.2, QED 0.7
Compound (SMILES): CCCCCOc1nc2ccccc2cc1C(O)CCCCCCCC(=O)OC
InChIKey: CIMVBEIFYVZLQH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor alpha/Gal4 in transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 5.74, HBA 5, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: GEQUKLIRKGTQOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 298.82, ALogP 4.32, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CC(C)(C)C1CCC2(CC1)CN(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIKey: HLAIDTTWJDOFOL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against human glucagon receptor expressed in CHO cell membranes using [125I]glucagon
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 556.5, ALogP 6.18, HBA 5, HBD 2, PSA 107.11, QED 0.39
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2cc(Cl)cc(Cl)c2)C1=O
InChIKey: RQBVJCCLVRZSFV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.32, ALogP 5.22, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CCC1(CCCNC)Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: WXJZYVUSQHOXID-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 322.45, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VWMGMJYETMFVTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: JEHDSYJSUQUUTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.898 nM (pChEMBL 9.050000190734863)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ncccn3)ccc2o1
InChIKey: HUWKDKDXMMHKHN-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for human histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 322.41, ALogP 3.99, HBA 5, HBD 1, PSA 54.19, QED 0.77