lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1C21N=C(N)N2CC(C)(C)CN=C21
InChIKey: NTIWFVCMPHIFEA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quench Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-(QXL.TM. 520)-OH (AnaSpec, San Jose, Calif.) and truncated human beta-secretase (residues 1-458, His.sub.6-tagged at the C-terminus) expressed in insect cells D. melanogaster S2 using a baculovirus expression system (Mallender et al., Characterization of recombinant, soluble beta-secretase from an insect cell expression system., Mol Pharmacol 59:619-26, 2001). The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 .mu.l of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 .mu.M FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme.
Measurement: IC50 = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 495.04, ALogP 5.54, HBA 5, HBD 1, PSA 63.21, QED 0.6
Compound (SMILES): CCC1CN=C2N(C1)C(N)=NC21c2cc(-c3cc(F)cc(Cl)c3)ccc2CC12CCC(OC)CC2
InChIKey: NARSLJYIABFILA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quench Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-(QXL.TM. 520)-OH (AnaSpec, San Jose, Calif.) and truncated human beta-secretase (residues 1-458, His.sub.6-tagged at the C-terminus) expressed in insect cells D. melanogaster S2 using a baculovirus expression system (Mallender et al., Characterization of recombinant, soluble beta-secretase from an insect cell expression system., Mol Pharmacol 59:619-26, 2001). The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 .mu.l of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 .mu.M FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.04, ALogP 5.54, HBA 5, HBD 1, PSA 63.21, QED 0.61
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N2CC(F)(F)CN=C21
InChIKey: CGZRITQYZWNIBM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quench Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-(QXL.TM. 520)-OH (AnaSpec, San Jose, Calif.) and truncated human beta-secretase (residues 1-458, His.sub.6-tagged at the C-terminus) expressed in insect cells D. melanogaster S2 using a baculovirus expression system (Mallender et al., Characterization of recombinant, soluble beta-secretase from an insect cell expression system., Mol Pharmacol 59:619-26, 2001). The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 .mu.l of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 .mu.M FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme.
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 438.52, ALogP 3.45, HBA 5, HBD 1, PSA 63.21, QED 0.68
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N2CC3(CC3)CN=C21
InChIKey: DEWLGRQKTGORGU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quench Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-(QXL.TM. 520)-OH (AnaSpec, San Jose, Calif.) and truncated human beta-secretase (residues 1-458, His.sub.6-tagged at the C-terminus) expressed in insect cells D. melanogaster S2 using a baculovirus expression system (Mallender et al., Characterization of recombinant, soluble beta-secretase from an insect cell expression system., Mol Pharmacol 59:619-26, 2001). The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 .mu.l of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 .mu.M FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme.
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 428.58, ALogP 3.6, HBA 5, HBD 1, PSA 63.21, QED 0.7
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)N2CC3(CC3)CN=C21
InChIKey: UEVLSFQRXXKYKI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quench Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-(QXL.TM. 520)-OH (AnaSpec, San Jose, Calif.) and truncated human beta-secretase (residues 1-458, His.sub.6-tagged at the C-terminus) expressed in insect cells D. melanogaster S2 using a baculovirus expression system (Mallender et al., Characterization of recombinant, soluble beta-secretase from an insect cell expression system., Mol Pharmacol 59:619-26, 2001). The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 .mu.l of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 .mu.M FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.39, ALogP 3.6, HBA 5, HBD 1, PSA 63.21, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C1(N=C(N)N3C(C(F)(F)F)CCCC31)C1(CCC(OC)CC1)C2
InChIKey: HSZTWTGIEKWAAA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.51, ALogP 4.14, HBA 5, HBD 1, PSA 60.08, QED 0.76
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)c2ccccc21
InChIKey: SVGHOSFUMGIMKK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quench Assay: Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity using commercially available substrate HiLyte Fluor.TM.488-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-(QXL.TM. 520)-OH (AnaSpec, San Jose, Calif.) and truncated human beta-secretase (residues 1-458, His.sub.6-tagged at the C-terminus) expressed in insect cells D. melanogaster S2 using a baculovirus expression system (Mallender et al., Characterization of recombinant, soluble beta-secretase from an insect cell expression system., Mol Pharmacol 59:619-26, 2001). The assay was performed at room temperature in 96-well white opaque Optiplates aque Optiplates (PerkinElmer, Waltham, Mass.) in a total volume of 200 .mu.l of the incubation mixture containing 50 mM sodium acetate buffer, pH 4.5, 0.4 .mu.M FRET substrate, 2.4 nM enzyme, 5% DMSO, and 0.05% Brij-35. The tested compounds were serially diluted in DMSO and pre-incubated with the substrate. The reaction was started by addition of enzyme.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 411.34, ALogP 4.54, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccccc21
InChIKey: FJILTWMISJGILM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 396.53, ALogP 4.54, HBA 3, HBD 1, PSA 47.61, QED 0.72
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)c2ccccc21
InChIKey: ZQGIPIQLEWFXQC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.56, ALogP 5.32, HBA 4, HBD 1, PSA 71.4, QED 0.59
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1C21N=C(N)c2ccccc21
InChIKey: OKWNXGJDPDZEMW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.53, ALogP 5.86, HBA 4, HBD 1, PSA 60.5, QED 0.5
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccc(C#N)cc21
InChIKey: JZQLUTHTSVLPQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 421.54, ALogP 4.41, HBA 4, HBD 1, PSA 71.4, QED 0.69
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1C21N=C(N)c2ccc(C#N)cc21
InChIKey: BWLWXFMPUHMTMU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.99, ALogP 6.11, HBA 4, HBD 1, PSA 71.4, QED 0.48
Compound (SMILES): COC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccccc21
InChIKey: IFHUNLDYJHRBIF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 398.51, ALogP 4.13, HBA 4, HBD 1, PSA 56.84, QED 0.74
Compound (SMILES): COC1CCC2(CC1)Oc1ccc(Cl)cc1C21N=C(N)c2ccccc21
InChIKey: PDPAMGOYXKELLJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.86, ALogP 4.02, HBA 4, HBD 1, PSA 56.84, QED 0.83
Compound (SMILES): COC1CCC2(CC1)Oc1ccc(Cl)cc1C21N=C(N)c2ccc(C#N)cc21
InChIKey: WFVADSFSJWNYKG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.87, ALogP 3.89, HBA 5, HBD 1, PSA 80.63, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C1(N=C2N)c2cc(Br)ccc2CC12CCC(OC)CC2
InChIKey: AVMCKOADYOYBPS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.37, ALogP 4.55, HBA 4, HBD 1, PSA 56.84, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C1(N=C2N)c2cc(C#CC3CC3)ccc2CC12CCC(OC)CC2
InChIKey: QFSQMPGWUDANFK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.56, ALogP 4.55, HBA 4, HBD 1, PSA 56.84, QED 0.72
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)c2ccc(C(F)(F)F)cc21
InChIKey: ZDSAMHCHTGYAES-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 479.34, ALogP 5.56, HBA 3, HBD 1, PSA 47.61, QED 0.58
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2ccc(C(F)(F)F)cc21
InChIKey: QEMOBKIVQVMGIA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 464.53, ALogP 5.56, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1C21N=C(N)c2ccccc21
InChIKey: ADFKLDIQJGXISH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.54, ALogP 4.57, HBA 4, HBD 1, PSA 56.84, QED 0.82
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2c(F)cccc21
InChIKey: KDGPTLPOMGVKTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.52, ALogP 4.68, HBA 3, HBD 1, PSA 47.61, QED 0.69
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)c2c(F)cccc21
InChIKey: UTHSLPJVFNILFB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.56, ALogP 5.26, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(Br)cc1C21N=C(N)c2cc(C#N)ccc21
InChIKey: PHVXICRQVGFYIZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 436.35, ALogP 4.41, HBA 4, HBD 1, PSA 71.4, QED 0.72
Compound (SMILES): COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2cc(C#N)ccc21
InChIKey: XKZVEPQBIDYQBE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Quenching Assay (FRET): For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACE.sub.ect. cells into OptiMEM.TM. (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham). The substrate was dissolved at 1 mg/ml in DMSO.The assay was performed in the presence of 5 .mu.l OptiMEM (supernatant collected over 24 hours and cleared from cellular debris by centrifugation) containing the ectodomain of BACE, 25 .mu.l water containing the desired concentration of test compound and 1% DMSO, 1 .mu.M substrate peptide, 20 mM NaOAc, pH 4.4 and 0.04% Triton-X100 in a total assay volume of 50 .mu.l in a 384 well plate. In general, 25 .mu.l of compound dilution were given to the plate followed by the addition of 10 .mu.l of BACE.
Measurement: IC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 421.54, ALogP 4.41, HBA 4, HBD 1, PSA 71.4, QED 0.69
Compound (SMILES): Cc1cn2c3c(cccc13)C(=O)N([C@@H]1CN3CCC1CC3)CC2
InChIKey: UYSKPMCDNLQXLI-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.41, ALogP 2.5, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3ccn(c23)CCCN1[C@H]1CN2CCC1CC2
InChIKey: ZFBWQZNTQCGSCO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.41, ALogP 2.58, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cccc3ccn(c23)CCCN1[C@@H]1CN2CCC1CC2
InChIKey: ZFBWQZNTQCGSCO-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 309.41, ALogP 2.58, HBA 3, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): O=C1c2cc(F)cc3cnn(c23)CCN1C1CN2CCC1CC2
InChIKey: WLINCFBAKQHMPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1c2cc(CO)cc3cnn(c23)CCN1C1CN2CCC1CC2
InChIKey: CSONPSGXWWHUTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.4, ALogP 1.08, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): Cc1cc2c3c(cnn3CCN(C3CN4CCC3CC4)C2=O)c1
InChIKey: RBNIAPFMQOKNBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 310.4, ALogP 1.89, HBA 4, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): O=C1c2cc(O)cc3cnn(c23)CCN1C1CN2CCC1CC2
InChIKey: XWUPGTBREYOJFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.37, ALogP 1.29, HBA 5, HBD 1, PSA 61.6, QED 0.86
Compound (SMILES): O=C1c2cccc3ncn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: YLPZXKURYOEIQJ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 296.37, ALogP 1.59, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): CCc1nc2cccc3c2n1CCN([C@@H]1CN2CCC1CC2)C3=O
InChIKey: LGLCKEXISVFUDS-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.43, ALogP 2.15, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C1c2cccc3nc(-c4ccccc4)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: NRGNXBSNUWZEIJ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.47, ALogP 3.25, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): O=C1c2cccc3nc(-c4ccccc4Cl)n(c23)CCN1[C@@H]1CN2CCC1CC2
InChIKey: KACRUIFNMDGLQB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 406.92, ALogP 3.91, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): O=C1c2cccc3c2c(cn3Cc2ccc(CO)cc2)CCN1CC12CCN(CC1)CC2
InChIKey: HFEFUMDVHZMGPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.56, ALogP 3.67, HBA 4, HBD 1, PSA 48.71, QED 0.67