lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cc3)ccc2o1
InChIKey: JUSSVZPDQWWYHB-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 379.46, ALogP 4.98, HBA 5, HBD 1, PSA 71.55, QED 0.46
Compound (SMILES): Clc1ccc(-n2cncn2)c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
InChIKey: CDJAIRYCIJZATA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human Coagulation factor Xa
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of monoamine reuptake at dopamine transporter
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 7.36 nM (pChEMBL 8.130000114440918)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 298.82, ALogP 4.35, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cn3)ccc2o1
InChIKey: TXOSDVWTUXHGDQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 571.6, ALogP 5.77, HBA 6, HBD 2, PSA 116.34, QED 0.39
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
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-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration against human glucagon-like peptide 1 receptor (hGLP1) mediated cAMP accumulation
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 585.63, ALogP 6.16, HBA 6, HBD 2, PSA 116.34, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3cnccn3)ccc2o1
InChIKey: APPCHERHMITZAR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 1975 nM (pChEMBL 5.699999809265137)
Descriptors: MW 599.66, ALogP 5.84, HBA 6, HBD 2, PSA 116.34, QED 0.35
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(Nc3ncccc3[N+](=O)[O-])ccc2o1
InChIKey: OTJGDICFOHRMDU-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B 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 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 412.5, ALogP 2.84, HBA 6, HBD 0, PSA 56.98, QED 0.51
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 491.6, ALogP 3.81, HBA 7, HBD 0, PSA 81.29, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(CNc3ncccc3C#N)ccc2o1
InChIKey: DKDMHFQFBVQWPV-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 477.57, ALogP 3.47, HBA 7, HBD 1, PSA 90.08, QED 0.48
Compound (SMILES): CNCCCC1(C)Cc2ccccc2N(c2cccc(C)c2)C1=O
InChIKey: KNTQYVICAJIRLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 350.47, ALogP 4.56, HBA 5, HBD 1, PSA 54.19, QED 0.71
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccc(Cl)cc2)C1=O
InChIKey: JZXQQBOUEFCSBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 = 1413 nM (pChEMBL 5.849999904632568)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 = 1356 nM (pChEMBL 5.869999885559082)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]5-HT or [3H]-8-OH-DPAT as the radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 1416 nM (pChEMBL 5.849999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based 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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
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: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
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(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: RQHSTYNDFTYXBK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against glucagon-induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 560.52, ALogP 6.62, HBA 3, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): CCCC1(CCCNC)Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: LQONCZWYZLNINV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 336.48, ALogP 4.69, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCC1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O
InChIKey: IHBSSBISPQPZFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of monoamine reuptake at serotonin transporter
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 336.48, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CCCCCOc1cc2ccccc2cc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIKey: UVGQAXFTPWTFDK-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro effective concentration against human peroxisome proliferator activated receptor gamma/Gal4 in cell-based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 5.87, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: TVHAGEQIVNNPMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 551.53, ALogP 4.82, HBA 6, HBD 2, PSA 120.69, QED 0.29
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIKey: VYKLYBIUABMCLF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 704.46, ALogP 5.05, HBA 8, HBD 3, PSA 167.22, QED 0.17
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: YGZGHANEFYTVGR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.5, ALogP 3.78, HBA 7, HBD 3, PSA 178.82, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIKey: DRGILYSXCIOSKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 691.44, ALogP 3.99, HBA 6, HBD 3, PSA 161.75, QED 0.23
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: NTNNAUBRLBPNTB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against protein tyrosine phosphatase 1B using O-methyl fluorescein monophosphate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.43, ALogP 4.3, HBA 3, HBD 2, PSA 94.91, QED 0.48
Compound (SMILES): OCC(O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: WPTONNKYVZALRU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against cGMP-dependent protein kinase from Eimeria tenella
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.48, ALogP 3.42, HBA 4, HBD 3, PSA 72.38, QED 0.6
Compound (SMILES): COc1cccc(N(NC2=NCCO2)c2ccc(C)cc2)c1
InChIKey: IOEIAXGHDJMROV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human alpha-2A adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 297.36, ALogP 3.03, HBA 5, HBD 1, PSA 46.09, QED 0.88
Compound (SMILES): Cc1ccc(N(NC2=NCCO2)c2cccc(O)c2)cc1
InChIKey: HAIKGHUWKLUYNG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human alpha-2A adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 283.33, ALogP 2.73, HBA 5, HBD 2, PSA 57.09, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CF)cc1
InChIKey: DZUBHCGQYMMGJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Tested for prostaglandin E2 production as a function of COX-2 inhibition using endotoxin-treated murine RAW 264.7 macrophages
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.36, ALogP 3.13, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): COc1cccnc1Nc1cccc(C)n1
InChIKey: AXYSWEVLAQUWGT-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 190000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 215.26, ALogP 2.54, HBA 4, HBD 1, PSA 47.04, QED 0.85
Compound (SMILES): COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
InChIKey: NEQHKSNFFVEGHN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human alpha-1B adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 296.37, ALogP 2.61, HBA 5, HBD 2, PSA 48.89, QED 0.85
Compound (SMILES): Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: ONSCHPQYHGOIQX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human alpha-1B adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 282.35, ALogP 2.3, HBA 5, HBD 3, PSA 59.89, QED 0.76
Compound (SMILES): CCCCCCCCCCCCNC(=O)C(N)CCCCN
InChIKey: YKFORZPFABJQKU-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 313.53, ALogP 3.48, HBA 3, HBD 3, PSA 81.14, QED 0.38
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WBLVHHHWMJPSGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.69, ALogP 7.4, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCC(CC)(c1ccc(NCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: XJXGOZMPLSPCFU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Androgen antagonistic activity as inhibitory concentration against testosterone-induced SC-3 cell proliferation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.71, ALogP 7.43, HBA 4, HBD 1, PSA 55.4, QED 0.38
Compound (SMILES): Cc1ccc(C#N)c(Nc2ccc3oc(CCN4CCC[C@H]4C)cc3c2)n1
InChIKey: ZSLMOYVTOZQGFI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat histamine H3 receptor using [3H]N-alpha-methylhistamine
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 360.46, ALogP 4.78, HBA 5, HBD 1, PSA 65.09, QED 0.71