lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cnccc1NC(=O)c1ccc(CNC(=O)c2cccc3ccccc23)cc1
InChIKey: NGONMQPJDSEAJE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 396.45, ALogP 4, HBA 4, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)c2cccc3ccccc23)cc1
InChIKey: NPXNZBRXWZAORW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.45, ALogP 4.74, HBA 3, HBD 3, PSA 84.22, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIKey: JOGAUUASIFKXNY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.47, ALogP 4.24, HBA 3, HBD 4, PSA 100.01, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cc(C(F)(F)F)ccc3[nH]2)cc1
InChIKey: OQRBBPGHEHCLDX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 452.44, ALogP 4.95, HBA 3, HBD 4, PSA 100.01, QED 0.32
Compound (SMILES): COc1c(C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)oc2ccccc12
InChIKey: ZCFOBEAFGBAWMT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.45, ALogP 4.21, HBA 5, HBD 3, PSA 106.59, QED 0.41
Compound (SMILES): Nc1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIKey: ISSGOUNSISOZAD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 3.51, HBA 4, HBD 5, PSA 126.03, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIKey: CWYIRWDUBBLVCT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 1579 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.49, ALogP 4.67, HBA 4, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIKey: XZVGZRDZDKMQKM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.49, ALogP 3.89, HBA 4, HBD 5, PSA 129.11, QED 0.29
Compound (SMILES): CC(=O)c1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
InChIKey: VEFMVNPHIPSZNW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 426.48, ALogP 4.14, HBA 4, HBD 4, PSA 117.08, QED 0.27
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIKey: ICOWLBTWLIFJNL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 419.48, ALogP 4.8, HBA 4, HBD 3, PSA 84.22, QED 0.41
Compound (SMILES): Nc1cnccc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIKey: WMLXGHIWSJBGMP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition Assay: The test was conducted according to the instructions in the HDAC Inhibitor Drug Screening Kit (Biovision/Catalog # 50051, BPS). The compound to be tested was diluted using DMSO with a four times dilution method to give 10 diluted concentrations, i.e. 500 µM, 125 µM, 31.25 µM, 7.81 µM, 1.95 µM, 0.49 µM, 0.12 µM, 0.03 µM, 7.6 E-03 µM and 1.9 E-03 µM in sequence.
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.48, ALogP 4.06, HBA 5, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1
InChIKey: GWMUISILSXOPNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.8, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1
InChIKey: LQAFCQOIRLFSLX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 285.77, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Clc1ccc(C23CCN(Cc4cc(-c5ccc6ncnn6c5)ccc42)C3)cc1
InChIKey: HZUHEVWACVPCEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4ul/well of 1 mM fluoxetine dissolved in DMSO. 20 ul/well of a 2x membrane preparation (15 ug/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 20 ul/well of a 2x radioligand solution (520 pM [125I]RTI-55 in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to each well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 uA/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 386.89, ALogP 4.56, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): FC(F)(F)c1nnc2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)cc4)C3)cn12
InChIKey: LXQRBRXJAMSDSI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 603.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.88, ALogP 5.57, HBA 4, HBD 0, PSA 33.43, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIKey: PVPLKGUBRLAGAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 415.85, ALogP 5.32, HBA 3, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): FC(F)Oc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIKey: UBFYHGZTRDBAOO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4ul/well of 1 mM fluoxetine dissolved in DMSO. 20 ul/well of a 2x membrane preparation (15 ug/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 20 ul/well of a 2x radioligand solution (520 pM [125I]RTI-55 in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to each well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 uA/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 413.86, ALogP 4.9, HBA 4, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): Oc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)nn1
InChIKey: NQZVQAKLVZGMOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4ul/well of 1 mM fluoxetine dissolved in DMSO. 20 ul/well of a 2x membrane preparation (15 ug/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 20 ul/well of a 2x radioligand solution (520 pM [125I]RTI-55 in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to each well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 uA/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 363.85, ALogP 4.01, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): [C-]#[N+]c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)C2)cc1
InChIKey: APOHGRUBKIYISF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 449.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.88, ALogP 6.06, HBA 1, HBD 0, PSA 7.6, QED 0.5
Compound (SMILES): Clc1ccc(C23CCN(Cc4cc(-c5ccc6ncnn6c5)ccc42)C3)cc1Cl
InChIKey: YZTRIEWOXRNWOV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4ul/well of 1 mM fluoxetine dissolved in DMSO. 20 ul/well of a 2x membrane preparation (15 ug/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 20 ul/well of a 2x radioligand solution (520 pM [125I]RTI-55 in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to each well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 uA/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 421.33, ALogP 5.21, HBA 4, HBD 0, PSA 33.43, QED 0.45
Compound (SMILES): O=c1[nH]c2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)c(Cl)c4)C3)cc2o1
InChIKey: DVONUWHZWNLFQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4ul/well of 1 mM fluoxetine dissolved in DMSO. 20 ul/well of a 2x membrane preparation (15 ug/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 20 ul/well of a 2x radioligand solution (520 pM [125I]RTI-55 in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to each well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 uA/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 437.33, ALogP 5.6, HBA 3, HBD 1, PSA 49.24, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)CC1
InChIKey: CSAJSGHGBPMKBX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 313.83, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)CC1
InChIKey: RPNWMLLBQPFWML-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 299.8, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): FC(F)Oc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIKey: FZFWHCGLHYASKK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.88, ALogP 5.29, HBA 4, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIKey: YJYMMJSBCVZBHP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 121.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.9, ALogP 5, HBA 3, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): Clc1ccc(C23CCN(CC2)Cc2cc(-c4cncnc4)ccc23)cc1
InChIKey: BENAFAMTKPICCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 156.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 361.88, ALogP 4.69, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): Clc1ccc(C23CCN(CC2)Cc2cc(-c4cnccn4)ccc23)cc1
InChIKey: UUEYKVGDKFNPHW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.88, ALogP 4.69, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): Nc1cnc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)cn1
InChIKey: MNVQGSYZEJNUAT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.89, ALogP 4.27, HBA 4, HBD 1, PSA 55.04, QED 0.73
Compound (SMILES): Cc1nnc2ccc(-c3ccc4c(c3)CN3CCC4(c4ccc(Cl)cc4)CC3)cn12
InChIKey: KWGNNADVFYRCOK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 219.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.94, ALogP 5.25, HBA 4, HBD 0, PSA 33.43, QED 0.45
Compound (SMILES): Clc1ccc(C23CCN(CC2)Cc2cc(-c4cnc5ccccc5n4)ccc23)cc1
InChIKey: UAJXVGMIEPUGSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 353.4 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.94, ALogP 5.85, HBA 3, HBD 0, PSA 29.02, QED 0.41
Compound (SMILES): O=C1NC2C=CC(c3ccc4c(c3)CN3CCC4(c4ccc(Cl)cc4)CC3)=CC2O1
InChIKey: BXKXPJPYACCXTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.92, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=c1n(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nc2ccccn12
InChIKey: OCDDZWTUNAXZEY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.91, ALogP 4.03, HBA 5, HBD 0, PSA 42.54, QED 0.5
Compound (SMILES): O=c1ccccn1-c1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)CC1
InChIKey: FMMKJZJKDJFMKF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 856.5 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.89, ALogP 4.39, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): Cc1nnc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)s1
InChIKey: DWTFUODFLDHIAT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.93, ALogP 5.06, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)cc1
InChIKey: AQSSBDDIMZJNQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.99, ALogP 5.31, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): [C-]#[N+]c1cccc(-c2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)c1
InChIKey: LKORPZALGOFFBL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 384.91, ALogP 6.45, HBA 1, HBD 0, PSA 7.6, QED 0.46
Compound (SMILES): c1cc(C23CCN(CC2)Cc2cc(N4CCOCC4)ccc23)ccc1N1CCOCC1
InChIKey: NVDYVZGABKJWFJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 5263 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.57, ALogP 3.26, HBA 5, HBD 0, PSA 28.18, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)nn1
InChIKey: VQELKPWZCFCRFB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.87, ALogP 5.84, HBA 4, HBD 0, PSA 38.25, QED 0.51
Compound (SMILES): Clc1ccc(C23CCN(CC2)Cc2cc(Oc4cnccn4)ccc23)cc1
InChIKey: YJSPAIGIXYSMEQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 377.88, ALogP 4.82, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): Nc1cnc(Oc2ccc3c(c2)CN2CCC3(c3ccc(Cl)cc3)CC2)cn1
InChIKey: LGOLCLAISOMHIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 392.89, ALogP 4.4, HBA 5, HBD 1, PSA 64.27, QED 0.72
Compound (SMILES): Clc1ccc(C23CCN(CC2)Cc2cc(OCCCc4ccncc4)ccc23)cc1
InChIKey: RTZINNBUTTZVCY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 205.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 418.97, ALogP 5.64, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): Clc1ccc(C23CCN(CC2)Cc2cc(OCCCc4cccnc4)ccc23)cc1
InChIKey: LITXWCJWLOYNDV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.97, ALogP 5.64, HBA 3, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): Clc1ccc(C23CCN(CC2)Cc2cc(-c4ccc5ncnn5c4)ccc23)cc1Cl
InChIKey: USYVVKCTZJJTBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Radioligand Binding Assay: Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C.
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 435.36, ALogP 5.6, HBA 4, HBD 0, PSA 33.43, QED 0.41