lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1CN(CCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: BGZDNABQVVRBEL-UXHICEINSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.88, ALogP 4.16, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: GLFDKORLOKZWPL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 from rat striatal membranes
Measurement: Ki = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 469.58, ALogP 5.28, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(C2CCC2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1
InChIKey: MYCXJKBHFCZYIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity for adenosine A3 receptor as displacement of [125I]AB-MECA from CHO cell membranes
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 455.55, ALogP 4.89, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C2C[C@H](O)[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-MFBPXJEXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into nerve endings (synaptosomes) prepared from various regions of the rat brain.
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2C[C@@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-FRZRHTAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into nerve endings (synaptosomes) prepared from various regions of the rat brain.
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C2C[C@@H](O)[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-FVPDABNVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into nerve endings (synaptosomes) prepared from various regions of the rat brain.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1C2C[C@H](O)[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: VSTISFQVOXBLDI-MGLUKCQKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into nerve endings (synaptosomes) prepared from various regions of the rat brain.
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C2C(O)C[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: FKFWKGGBTFGKFN-LXINESAQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into nerve endings (synaptosomes) prepared from various regions of the rat brain.
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 289.38, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FNAOGECRNHWQIQ-OMYXNUHHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCOC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: BBQBTBVMEIXHOV-INAZGPRKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CC(C)OC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ZWDUVGVCDMVALX-NULCOVKLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCc1ccccc1)C2
InChIKey: WAWPMGWFAVQLBK-XMHBYIEMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CC(C)COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: KNECBCGCWFRQIK-XZZNXKJUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.53, ALogP 5.12, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)Oc1ccccc1)C2
InChIKey: ZIDNAYRQMWUUJP-YAXNMNFJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 463.52, ALogP 5.53, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): CN1C2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](C(=O)OCCc1ccccc1)C2
InChIKey: DRIBXSJXKXOFEM-WKTGJHSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): COS(=O)(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: FSOQDEAYUAFDSD-MAHYXTOZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 437.51, ALogP 3.65, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(Oc1ccccc1)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2
InChIKey: LACZVLCDJOLAFU-LWXYIGGYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.5, ALogP 5.19, HBA 4, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cc[nH]n3)=CC[C@@H]12
InChIKey: NRHKVTYEWPUDKS-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1c[nH]cn1
InChIKey: BBUJYEQSYYZBDG-SPHVDITISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.51, ALogP 4.82, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccno3)=CC[C@@H]12
InChIKey: BEWBCNZJNFKJKJ-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 339.48, ALogP 4.99, HBA 3, HBD 1, PSA 46.26, QED 0.73
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ncc[nH]3)=CC[C@@H]12
InChIKey: SSLMEQBZDUXKMH-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5=CNC(C(C)=O)N5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: IOHCFHGYJIIWEM-GBQRMRABSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 5456 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.6, ALogP 4.45, HBA 5, HBD 2, PSA 67.43, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3c[nH]cn3)=CC[C@@H]12
InChIKey: YFXHASVNZFBIDX-CSOYKPOESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 338.5, ALogP 4.73, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5c[nH]cn5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: QZITXHJSJFHYIX-OHOJESAGSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.55, ALogP 5.39, HBA 3, HBD 1, PSA 54.98, QED 0.55
Compound (SMILES): Cc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c[nH]1
InChIKey: YYVJPYSXCHDNEY-MTMZYOSNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 4813 nM (pChEMBL 5.320000171661377)
Descriptors: MW 354.54, ALogP 5.13, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4c[nH]cn4)=CC[C@@H]32)C1
InChIKey: SGPIWLFBPOGRMA-IGJOJHROSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.53, ALogP 5.3, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): COc1ccccc1N1CCC(CNC[C@H]2COc3ccccc3O2)CC1
InChIKey: XYBADQIMVGSILK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 1, PSA 42.96, QED 0.85
Compound (SMILES): c1cnc(N2CCC(CNC[C@H]3COc4ccccc4O3)CC2)nc1
InChIKey: LMMWPOUOKPRTGA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor from rat brain using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 340.43, ALogP 2.12, HBA 6, HBD 1, PSA 59.51, QED 0.9
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2CCCN1C(=O)c2ccccc2C1=O
InChIKey: TVODIOKMRPQPDM-PLISZXCSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 558.42, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.3
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(/C=C/c4ccccc4)n(C)c3C2=N1
InChIKey: RBANSYCEZHILKL-PLSXKVAHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.41, ALogP 3, HBA 4, HBD 0, PSA 53.73, QED 0.87
Compound (SMILES): CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-FUFSCUOVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
InChIKey: NZPXPXAGXYTROM-RNAHPLFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): C[C@H](CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VFEGXMIJIICQBD-SRNJXLPISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 509.01, ALogP 2.29, HBA 12, HBD 4, PSA 138.44, QED 0.22
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: ZNXLNNNVJQDRJX-GIGWZHCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 537.68, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CCOC2=O)cc2c1OCC2(C)C
InChIKey: CDUKBWNKUSEEJJ-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 300.4, ALogP 3.98, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FVEWABDTCRXLJS-OGICNVKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 528.65, ALogP 5.82, HBA 5, HBD 2, PSA 65.82, QED 0.35
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: BFXHWITVJAUCOT-NMLBAAHISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncnc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: IYCXSNQPBFJUDA-OZBXUNDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GPGRMDVWLCPNDV-NZHOUOPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XAVIRADGRBNXAW-YPVJZLTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.44, ALogP 1.88, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5c(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RGTDBBNDZCCUAV-RVLOQZQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 502.61, ALogP 5.31, HBA 5, HBD 2, PSA 65.82, QED 0.4
Compound (SMILES): NC(CC1CCCCC1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: QGDIHSFHHMDSOJ-UCBNGSGESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 255.31, ALogP 1.46, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cc1ncc2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIKey: TXYHVHRAQHKCHR-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.47, ALogP 2.19, HBA 6, HBD 2, PSA 78.71, QED 0.82
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PISLVZAGNHHXMO-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)nc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SRMUVNYIIOIOPC-URFQBADOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 529.64, ALogP 5.22, HBA 6, HBD 2, PSA 78.71, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(Cc5ccccc5)nc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GEDJITQRLAQHEL-QFBSZDFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 543.67, ALogP 5.14, HBA 6, HBD 2, PSA 78.71, QED 0.36
Compound (SMILES): CCC(N)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: BMDCRECBWCYQSU-NRAWUNKKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cn1cc(CCC(N)(C(=O)O)[C@H]2C[C@@H]2C(=O)O)c2ccccc21
InChIKey: HTCOBNYITGJGFH-RNWUTADCSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.36, ALogP 1.61, HBA 4, HBD 3, PSA 105.55, QED 0.75
Compound (SMILES): NC(CCc1ccsc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: ZLLVGXOCXYGTFK-VTGJNACWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 269.32, ALogP 1.18, HBA 4, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NC(CCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: RKBRDSPEJMNTGE-RFMBEDMFSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 263.29, ALogP 1.12, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): NC(CCc1cccc2ccccc12)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: LTNANPWTFHLSJB-INHRHCAVSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.35, ALogP 2.28, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): NC(CCCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: XAWBHQAHNLHFPV-GYZKLXCISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.32, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.7
Compound (SMILES): NC(CCCCc1ccccc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: POBONMIEGRSFCY-VORVDWIASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.35, ALogP 1.9, HBA 3, HBD 3, PSA 100.62, QED 0.64
Compound (SMILES): NC(CCC12CC3CC(CC(C3)C1)C2)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: MPKHVTSOJQASTK-SWBCKKISSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 321.42, ALogP 2.49, HBA 3, HBD 3, PSA 100.62, QED 0.7
Compound (SMILES): CCN1CC[C@@H](c2ccccc2)[C@H](C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OZCCPRJEWJXRBF-JUDYQFGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 357.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.46, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)CNC1=O
InChIKey: GEUTULBNCCZHKU-OLBUMSFYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-NKA substance P binding to human urinary bladder membrane protein (NK2)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 772.9, ALogP 0.59, HBA 8, HBD 7, PSA 219.93, QED 0.19
Compound (SMILES): O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LZTYLQCFLVOYDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.52, ALogP 4.41, HBA 3, HBD 2, PSA 50.36, QED 0.41
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N/C=C/NCCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CEQQBJFDYJRGJS-FOCLMDBBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [125I]RTI-55 binding to serotonin transporter (SERT) expressed in HEK cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 515.4, ALogP 5.64, HBA 3, HBD 2, PSA 50.36, QED 0.33
Compound (SMILES): CCN(C(=O)CN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XWLQZIOLUPQASH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.5, ALogP -0.19, HBA 7, HBD 2, PSA 140.63, QED 0.74
Compound (SMILES): CCN(C(=O)CN(C)C(=N)N)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: KTHGADKYCKJNDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.57, ALogP -0.32, HBA 7, HBD 3, PSA 167.72, QED 0.42
Compound (SMILES): CCN(C(=O)CNC(=O)CN)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: FIILXIFYOLLKPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.55, ALogP -1.07, HBA 8, HBD 3, PSA 169.73, QED 0.51
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: TUEXZDIGHDGDGO-BXPNTNNBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1533.8
Compound (SMILES): CC(=O)[C@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: MWAZOIYNZZSBNG-CNHKDGHKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1483.74
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
InChIKey: VGOAURMKLDUSEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity on D3 receptor is inhibition of binding of [125I]- NCQ 298 to Sf9 cells infected with recombinant baculovirus
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 412.51, ALogP 4.16, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)c2ccccc2)[C@H]1O
InChIKey: ONULWZBXVFUGAX-WYFUGZQLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.37, ALogP -0.54, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1
InChIKey: ZUMCXPZUDNKPKF-FIXISWKDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccccc1
InChIKey: GFUGOCNWMWOVEB-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.49, ALogP 1.23, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCCC2CCCCC2)[C@H]1O
InChIKey: URKWAYNTTAZUBI-YBLQJDFOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.5, ALogP 0.89, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCOc2ccccc2)[C@H]1O
InChIKey: QXPOGTMWDQVRLZ-MGPHVCOZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.42, ALogP -0.39, HBA 10, HBD 4, PSA 157.64, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: WUODBMWPMIQYNX-RMIRKMSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.54, ALogP 1.55, HBA 9, HBD 4, PSA 134.42, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: KTTWXTFKDYPIGY-DPQLKAKJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 480.57, ALogP 1.94, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(Cl)cc1
InChIKey: GKJYURKCQMTNAY-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.93, ALogP 1.88, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(Cl)c(Cl)c1
InChIKey: QTHDSVPPKWKZNF-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.38, ALogP 2.54, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1
InChIKey: HVDPKVMGEBDGBC-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 483.49, ALogP 1.14, HBA 11, HBD 4, PSA 177.56, QED 0.28
Compound (SMILES): O=C(CCCCc1ccccc1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: PNANCYPCMNMOAG-YDOBTQPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.6, ALogP 2.33, HBA 9, HBD 4, PSA 134.42, QED 0.32
Compound (SMILES): [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: NIBISTMBSRBOAU-KVQFHVITSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.38, ALogP 1.11, HBA 9, HBD 3, PSA 154.08, QED 0.41
Compound (SMILES): NC(CCc1cccc(C(=O)O)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: BXXBSWCSRUMEJU-AKABHXMESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.3, ALogP 0.82, HBA 4, HBD 4, PSA 137.92, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JUBPZDPAPFCWGE-LTDQXZOTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1007.16
Compound (SMILES): COc1ccccc1N1CCN(CC2CCN(C(=O)c3cc4ccccc4o3)CC2)CC1
InChIKey: UMKCXGQMUKPTQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.55, ALogP 4.12, HBA 5, HBD 0, PSA 49.16, QED 0.61
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3ccccc3)c2c1
InChIKey: SBFWLGINQFNKPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.39, ALogP 3.91, HBA 2, HBD 2, PSA 37.05, QED 0.62
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccccc12
InChIKey: STPTYZMDTOSUMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labeled with [3H]8-OH-DPAT radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.42, ALogP 3.78, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1ccc(CCCCCC(C)(C)C)cc1OC2(C)C
InChIKey: BEBBFNSWULOPQQ-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Ability to bind with Cannabinoid receptor 2 using [H]CP-55940 as radioligand from cloned human receptor preparation
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.58, ALogP 7.45, HBA 1, HBD 0, PSA 9.23, QED 0.39
Compound (SMILES): CC(C)(C)CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: MEPZCBIZPNCRSQ-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Ability to bind with Cannabinoid receptor 2 using [H]CP-55940 as radioligand from cloned human receptor preparation
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 370.58, ALogP 6.42, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cc[nH]c3c2)N2CCNCC2)cc1
InChIKey: IPRWUESTDNBXFH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.53, ALogP 3.64, HBA 3, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ZJZVPGODNLHLEQ-HCPMNOJRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 779.98, ALogP 3.56, HBA 6, HBD 3, PSA 155.23, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: AVKXYIHXPWNSOJ-PHACCDQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity at mu opioid receptor in guinea pig brain by [3H]DAMGO displacement.
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1352.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: UDNIQKUXSMSUBQ-PIVQSOLLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 716.88, ALogP 1.46, HBA 7, HBD 4, PSA 176.91, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: PKEOLSOHADTJNC-IRULUFEFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 707.92, ALogP 1.63, HBA 7, HBD 4, PSA 174.25, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C=S)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: NVLNSROOAIJTHH-QXUSSCGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO cells using [3H]- DAMGO as radioligand.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 792.96, ALogP 4.32, HBA 9, HBD 6, PSA 189.53, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: VZTLKMCPMIEHCZ-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO cells using [3H]- DAMGO as radioligand.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 750.9, ALogP 3.16, HBA 8, HBD 7, PSA 203.19, QED 0.07
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WKZWICLQCCFMIA-ZTPVPOQDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO cells using [3H]- DAMGO as radioligand.
Measurement: IC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 692.86, ALogP 2.3, HBA 8, HBD 7, PSA 203.19, QED 0.08
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5ccccc5C#N)CC4)cc23)CC1
InChIKey: NBZSOFCUUKJUJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 469.59, ALogP 3.19, HBA 6, HBD 0, PSA 63.05, QED 0.57
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6ccccc56)CC4)cc23)CC1
InChIKey: YQYCCALLKWCCSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 494.64, ALogP 4.47, HBA 5, HBD 0, PSA 39.26, QED 0.41
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: LBZCSAKYODBTBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 472.63, ALogP 3.62, HBA 5, HBD 0, PSA 39.26, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@](O)(CNC(=O)C(N)CS(C)(=O)=O)C2
InChIKey: FEVGJJNJVGFMJE-QBVGELNHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 581.8, ALogP 1.34, HBA 7, HBD 3, PSA 146.87, QED 0.42
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChIKey: BFXHWITVJAUCOT-JLMZAJLHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCCC4)ncnc32)O1
InChIKey: XVBOQLHAWOTAKR-HWWQOWPSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.39, ALogP 1.21, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)C2
InChIKey: SOXQJPCRICFUHO-QTRWAJEPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 565.8, ALogP 2.37, HBA 6, HBD 2, PSA 126.64, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(S(C)(=O)=O)c2c1CC(C)(C)CC2=O
InChIKey: VWTILAZGQNBROA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 330.43, ALogP 2.48, HBA 6, HBD 0, PSA 77.51, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(SCC)c2c1CC(C)(C)CC2=O
InChIKey: JDZHCMKRPNLTTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 312.46, ALogP 4.19, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): [3H]C([3H])([3H])OCc1cccc(C#Cc2cccc(C)n2)c1
InChIKey: OCPXWGYPEFSLKQ-BHTRQJOGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Tested in vitro binding affinity for displacement of [3H]M-MPEP from membrane of L(-tk) cells expressing the Metabotropic glutamate receptor 5, activity expressed as IC50
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 237.3, ALogP 2.94, HBA 2, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@H](C)CO)nc21
InChIKey: PEIHEIMZOKGNHC-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)c3ccccc3)nc21
InChIKey: DCVFIOLIQYKZMA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 402.5, ALogP 4.16, HBA 7, HBD 3, PSA 87.89, QED 0.41
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)Cc3ccccc3)nc21
InChIKey: DDFMQYRPIBVRHP-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.53, ALogP 4.03, HBA 7, HBD 3, PSA 87.89, QED 0.38
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@H]3CO)nc21
InChIKey: AYNMLENGSDFFOL-INIZCTEOSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.47, ALogP 2.98, HBA 7, HBD 2, PSA 79.1, QED 0.7
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-PAMFSDIKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was determined in guinea pig cortex using [3H]SNF8702 as radioligand
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1089.22
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-DTEDLYEKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was determined in guinea pig cortex using [3H]SNF8702 as radioligand
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1089.22
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: DHCHKDDLRCAHHM-AZUAARDMSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 376.5, ALogP 5.02, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: QCVHVATWUZWEJD-LVHZCVTNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 628.77, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.17