lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: κ-Opioid Receptor Functional Assay: Functional [35S]GTPγS binding assays were conducted as follows. κ opioid receptor membrane solution was prepared by sequentially adding final concentrations of 0.026 μg/μl κ membrane protein (in-house), 10 μg/mL saponin, 3 μM GDP and 0.20 nM [35S]GTPγS to binding buffer (100 mM NaCl, 10 mM MgCl2, 20 mM HEPES, pH 7.4) on ice. The prepared membrane solution (190μl/well) was transferred to 96-shallow well polypropylene plates containing 10 μl of 20× concentrated stock solutions of agonist prepared in DMSO. Plates were incubated for 30 min at a temperature of about 25 °C. with shaking. Reactions were terminated by rapid filtration onto 96-well Unifilter GF/B filter plates (Perkin Elmer, Shelton, Conn.) using a 96-well tissue harvester (Packard) and followed by three filtration washes with 200 μl ice-cold binding buffer (10 mM NaH2PO4, 10 mM Na2HPO4, pH 7.4). Filter plates were subsequently dried at 50 °C. for 2-3 hours. Fifty μl/well scintillation cocktail (Perkin Elmer, Shelton, Conn.) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 0.104 nM (pChEMBL 9.979999542236328)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 0.922 nM (pChEMBL 9.039999961853027)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human DOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 0.662 nM (pChEMBL 9.180000305175781)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Partial agonist activity at human KOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
InChIKey: GUGHGUXZJWAIAS-QQYBVWGSSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Partial agonist activity at human NOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 53.43 nM (pChEMBL 7.269999980926514)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JAZBEHYOTPTENJ-JLNKQSITSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.46, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Human alpha7 nAChR Binding Assay: The ability of compounds to displace binding of radioactive ligands from human α7 nAChR was determined, as a measure of the affinity of the compounds for these ligand-gated ion channels. The [125I]-αBungarotoxin competition binding assay was performed under contract by Cerep Poitiers, France following published the methods (Sharpies et al., J Neurosci. 2000; 20(8):2783-91). SH-SY5Y cells stably expressing human α7 nicotinic acetylcholine receptors, grown to confluency in 175 cm2 flasks, were washed briefly with warm PBS containing (in mm): (150 NaCl, 8 K2HPO4, 2 KH2PO4, pH 7.4, 37° C.) and scraped into cold phosphate buffer. Cells were washed by centrifugation for 3 min at 500×g and resuspended in 10 mL of ice-cold phosphate buffer. The suspension was homogenized for 10 sec using an Ultraturax and centrifuged for 30 min at 45,000×g. The pellet was resuspended in phosphate buffer (0.5 mL per original flask). SH-SY5Y membranes (30 μg protein) were incubated in a total volume of 2 mL in 50 mM phosphate buffer with 0.05 nM [125I]-αBgt and serial dilutions of test compound. Nonspecific binding was determined in the presence of α-bungarotoxin (1 μM). Samples were incubated for 120 min at 37° C. The reaction was terminated by filtration through Whatman GFA/E filter paper (presoaked overnight in 0.3% polyethyleneimine in PBS), using a Brandel Cell Harvester. Each condition was measured in duplicate. Filters were counted for radioactivity using a scintillation counter. The results were expressed as a percent inhibition of control specific binding obtained in the presence of the test compounds where Inhibition (%)=100−[(measured specific binding/control specific binding)×100].
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors was determined using a [35S]GTPγS binding assay. This assay measures the functional properties of a compound by quantifying the level of G-protein activation following agonist binding in studies using stably transfected cells, and is considered to be a measure of the efficacy of a compound. Membranes from CHO (Chinese Hamster Ovary) cells that stably expressed the cloned human Mu opioid receptor were used in the experiments. Specifically, in a final volume of 0.5 mL, 12 different concentrations of each test compound were incubated with 7.5 μg of CHO cell membranes that stably expressed the human μ opioid receptor. The assay buffer consisted of 50 mM Tris-HCl, pH 7.4, 3 mM MgCl2, 0.2 mM EGTA, 3 μM GDP, and 100 mM NaCl. The final concentration of [35S]GTPγS was 0.080 nM. Nonspecific binding was measured by inclusion of 10 μM GTPγS. Binding was initiated by the addition of the membranes. After an incubation of 60 min at 30° C., the samples were filtered through Schleicher & Schuell No. 32 glass fiber filters. The filters were washed three times with cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL of Ecoscint scintillation fluid. Data are the mean Emax and EC50 values±S.E.M. For calculation of the Emax values, the basal [35S]GTPγS binding was set at 0%, and the 100% [35S]GTPγS binding level was set at the maximum binding achieved with DAMGO. To determine antagonist activity of a compound at the μ opioid receptors, CHO membranes expressing the μ opioid receptor, were incubated with 12 different concentrations of the compound in the presence of 200 nM of the μ agonist DAMGO. The Emax values are the maximal percentage increase of [35S]GTPγS binding induced by a test compound relative to basal [35S]GTPγS binding in the absence of any drug. Data for antagonists are the mean Imax and IC50 values±S.E.M. The calculated EC50 and Imax values for the compounds tested are set forth in Table B, Table C, Table D, and Table E, herein. It should be noted that the GTPγS binding assay described above is performed under conditions such that the observed Emax value for buprenorphine in this assay is at least 50% compared to baseline.
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor subtype 5 expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors was performed according to Waelbroek et al (1990) (1). Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to cloned human Opioid receptor mu 1 transfected into hamster ovary cells using [3H]DAMGO as a radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expressed in CHOK1 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to cloned human Opioid receptor kappa 1 transfected into hamster ovary cells using [3H]U-69593 as a radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cell homogenate after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to cloned human Opioid receptor delta 1 transfected into hamster ovary cells using [3H]DPDPE as a radioligand.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced IP1 accumulation pre-incubated for 30 mins followed by carbachol addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IBAQFPQHRJAVAV-ULAWRXDQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [125I]trans-8-OH-PIPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Ability to displace [3H]N-methylscopolamine (NMS) from M3 receptor in rat submaxillary gland homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H](-)-quinuclidinyl benzilate(QNB) from muscarinic (M2) receptor in rat heart homogenates
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic activity on the acetylcholine-induced inhibition of contraction of guinea pig ileum which has M2 muscarinic receptor subtype.
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria
Measurement: Kd = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-SPUOUPEWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Compound was evaluated for the binding affinity by displacing [3H]methylscopolamine [3H]NMS from mouse cerebral cortex tissue.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86