lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CCC(=O)NCCN2CCOCC2)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: WALNDGWWAOQXHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1alpha (GST-IRE-1alpha) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1alpha activity in vitro. Five ul of a reaction mixture comprising IX reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three ul of a 128 ng/ml IRE-1alpha preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound.After spinning the plates at 1200 rpm for 30 seconds, 3 ul of an IRE-1alpha human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 388.42, ALogP 1, HBA 7, HBD 2, PSA 109.08, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)c(=O)oc2c(C=O)c(O)ccc12
InChIKey: NQUKAQJMGQBCMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition Assay: A fusion protein comprising glutathione S transferase (GST) and human IRE-1alpha (GST-IRE-1alpha) obtained from a 500 ml baculovirus-infected insect cell culture can be used to measure IRE-1alpha activity in vitro. Five ul of a reaction mixture comprising IX reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water is added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution are added to test wells. Three ul of a 128 ng/ml IRE-1alpha preparation are added to each test well and to positive control wells (final concentration 5.82 ng/well). Negative control wells contain only reaction mixture and test compound.After spinning the plates at 1200 rpm for 30 seconds, 3 ul of an IRE-1alpha human mini-XBP-1 mRNA stem-loop substrate 5'-CAGUCCGCAGCACUG-3' (SEQ ID NO:1), labeled with the fluorescent dye Cy5 at the 5' end and Black Hole Quencher 2.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 436.46, ALogP 2.35, HBA 7, HBD 2, PSA 109.08, QED 0.45
Compound (SMILES): NC(=O)Cn1cc(-c2cc(OCCC34CC5CC(CC(O)(C5)C3)C4)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1
InChIKey: DFMOPMRTXWAYEQ-OGLZCMIGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhbition Assay: For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. The Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30 C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta -thiogalactopyranoside. The Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was purified using FLAG affinity gel. The gel was washed with 20 mmol/L HEPES-NaOH, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES-NaOH, 100 ug/mL FLAG peptide, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0). The eluted fractions containing FLAG-Tagged protein were pooled, dialyzed against 20 mmol/L HEPES-NaOH, 150 mmol/L sodium chloride.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 567.61, ALogP 4.91, HBA 6, HBD 3, PSA 110.6, QED 0.38
Compound (SMILES): Cn1cc(-c2cc(OCC(C)(C)O)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1
InChIKey: GREFSKGKKVFHGU-OAQYLSRUSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhbition Assay: For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. The Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30 C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta -thiogalactopyranoside. The Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was purified using FLAG affinity gel. The gel was washed with 20 mmol/L HEPES-NaOH, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES-NaOH, 100 ug/mL FLAG peptide, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0). The eluted fractions containing FLAG-Tagged protein were pooled, dialyzed against 20 mmol/L HEPES-NaOH, 150 mmol/L sodium chloride.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 418.42, ALogP 4.02, HBA 5, HBD 2, PSA 67.51, QED 0.67
Compound (SMILES): CC(C)(O)COc1cc(-c2cnn(CCO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
InChIKey: RZLIQYXCQZAYEC-JOCHJYFZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhbition Assay: For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. The Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30 C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta -thiogalactopyranoside. The Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was purified using FLAG affinity gel. The gel was washed with 20 mmol/L HEPES-NaOH, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES-NaOH, 100 ug/mL FLAG peptide, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0). The eluted fractions containing FLAG-Tagged protein were pooled, dialyzed against 20 mmol/L HEPES-NaOH, 150 mmol/L sodium chloride.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 448.44, ALogP 3.47, HBA 6, HBD 3, PSA 87.74, QED 0.54
Compound (SMILES): CC(C)(C(N)=O)n1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1
InChIKey: OKIXKZFNUIQGCM-HXUWFJFHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhbition Assay: For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK2 cDNA. The Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30 C. Protein expression was induced by the addition of 500 umol/L isopropyl-beta -thiogalactopyranoside. The Escherichia coli were cultured at 30 C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was purified using FLAG affinity gel. The gel was washed with 20 mmol/L HEPES-NaOH, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES-NaOH, 100 ug/mL FLAG peptide, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.0). The eluted fractions containing FLAG-Tagged protein were pooled, dialyzed against 20 mmol/L HEPES-NaOH, 150 mmol/L sodium chloride.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.38, ALogP 3.69, HBA 4, HBD 2, PSA 81.14, QED 0.64
Compound (SMILES): CC(C)(O)CCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
InChIKey: KNPYQCPWTWANOG-RUZDIDTESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhbition Assay: For expression of hPDHK1 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK1 cDNA. The Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30° C. Protein expression was induced by the addition of 500 μmol/L isopropyl-β-thiogalactopyranoside. The Escherichia coli were cultured at 30° C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was purified using FLAG affinity gel (Sigma).The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N′-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% polyoxyethylene-polyoxypropylene block copolymer (Pluronic F-68, pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES-NaOH, 100 μg/mL FLAG peptide, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 503.52, ALogP 4.09, HBA 6, HBD 3, PSA 110.6, QED 0.45
Compound (SMILES): CC(C)(O)CCCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
InChIKey: YDLPFGWWTYFQLG-AREMUKBSSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhbition Assay: For expression of hPDHK1 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDHK1 cDNA. The Escherichia coli were grown to an optical density 0.6 (600 nmol/L) at 30° C. Protein expression was induced by the addition of 500 μmol/L isopropyl-β-thiogalactopyranoside. The Escherichia coli were cultured at 30° C. for 5 hr and harvested by centrifugation. Resuspension of the Escherichia coli paste was disrupted by a microfluidizer. FLAG-Tagged protein was purified using FLAG affinity gel (Sigma).The gel was washed with 20 mmol/L N-(2-hydroxyethyl)piperazine-N′-2-ethanesulfonic acid-sodium hydroxide (HEPES-NaOH), 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% polyoxyethylene-polyoxypropylene block copolymer (Pluronic F-68, pH 8.0), and the binding protein was eluted with 20 mmol/L HEPES-NaOH, 100 μg/mL FLAG peptide, 500 mmol/L sodium chloride, 1% ethylene glycol, and 0.1% Pluronic F-68 (pH 8.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 517.55, ALogP 4.48, HBA 6, HBD 3, PSA 110.6, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: QCSKQJMUWOMLJV-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 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.44, ALogP 3.93, HBA 3, HBD 4, PSA 100.01, QED 0.39
Compound (SMILES): Nc1cnccc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: RWIJRADKLYXBIL-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 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 385.43, ALogP 3.33, HBA 4, HBD 4, PSA 112.9, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3o2)cc1
InChIKey: QHVBNBAQZHLXKB-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 385.42, ALogP 4.2, HBA 4, HBD 3, PSA 97.36, QED 0.45
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3o2)cc1
InChIKey: BDVZHPWRAWNWRI-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 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.41, ALogP 4.34, HBA 4, HBD 3, PSA 97.36, QED 0.43
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)c2cc3ccccc3o2)cc1
InChIKey: JJFDXMJKWYCHNP-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 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 467.55, ALogP 5.93, HBA 5, HBD 3, PSA 97.36, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccco2)cc1NC(=O)c1ccc(CNC(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: WGABBPLSLFGFNC-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 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.49, ALogP 4.59, HBA 5, HBD 4, PSA 126.04, QED 0.28
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cccc3ccccc23)cc1
InChIKey: RQUNXGLXERFRHF-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 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 395.46, ALogP 4.6, HBA 3, HBD 3, PSA 84.22, QED 0.43
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 = 3110 nM (pChEMBL 5.510000228881836)
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 = 920 nM (pChEMBL 6.039999961853027)
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 = 1140 nM (pChEMBL 5.940000057220459)
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 = 3770 nM (pChEMBL 5.420000076293945)
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 = 9400 nM (pChEMBL 5.03000020980835)
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 = 6890 nM (pChEMBL 5.159999847412109)
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 = 1720 nM (pChEMBL 5.760000228881836)
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 = 1020 nM (pChEMBL 5.989999771118164)
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 = 1370 nM (pChEMBL 5.860000133514404)
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 = 1220 nM (pChEMBL 5.909999847412109)
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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.48, ALogP 4.06, HBA 5, HBD 3, PSA 97.11, QED 0.47
Compound (SMILES): Cc1cc(C(=O)NCCC(=O)O)ccc1-c1ccccc1CNc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DBZWPDTZPGDXRT-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.01, ALogP 6.8, HBA 3, HBD 3, PSA 78.43, QED 0.24
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: RNNUVFDEXIFTNE-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513.53, ALogP 5.88, HBA 5, HBD 3, PSA 121.57, QED 0.18
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1F
InChIKey: BWNXZCIFSFOSFO-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.42, ALogP 7.28, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)cc3)cc2)cc1F
InChIKey: HGTKQJOPKUDBHW-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.96, ALogP 6.77, HBA 3, HBD 3, PSA 78.43, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1F
InChIKey: LTLVAFQDLQFBPX-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 571.86, ALogP 7.94, HBA 3, HBD 3, PSA 78.43, QED 0.19
Compound (SMILES): CC(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1-c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: VTPFIFMNWSMPMA-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 533.46, ALogP 7.71, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): CC(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccc(Cl)cc1-c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: UHJJHOVCFYVIPO-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 517, ALogP 7.19, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIKey: GLNLDLRESPSTDS-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Inhibition Assay: Full-length human GCGR (Accession Number: NM000160) subcloned into pcDNA3.1 was stably transfected into HEK293 cells (hGluc-1 HEK) and maintained under G418 selection (500 ug/mL). Cell cultures were maintained in DMEM/F12 media supplemented with 10% FBS and 1% GlutaMax. Membranes were prepared from these cells as follows: cells were harvested from T225 flasks and re-suspended in hypotonic lysis buffer, 50 mM HEPES pH 7.4 supplemented with Complete Protease inhibitors (Boehringer Mannheim, Indianapolis, Ind.). Cells were dounced 20 times on ice and spun at 700xg to remove nuclei and unlysed cells. The resulting pellet was re-suspended in hypotonic lysis buffer and the above step was repeated. Supernatants from the low speed centrifugation were combined and subsequently spun at 100Kxg for 1 hr at 4 C. and the resulting pellet was re-suspended in buffer containing 50 mM HEPES pH 7.4 and 10% sucrose and the protein concentration was adjusted at 1 mg/mL as determined in the BCA assay.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.98, ALogP 6.49, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCc3ccc(C(CN)Cc4ccccc4)cc3C2)c1
InChIKey: MQKGQXOJHAOIEO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 2.45, HBA 5, HBD 1, PSA 81.22, QED 0.68
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCc3ccc(C(CN)Cc4ccccc4)cc3C2)cn1
InChIKey: NGLQAOCFRSREOQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 2.45, HBA 5, HBD 1, PSA 81.22, QED 0.68
Compound (SMILES): NCC(Cc1ccccc1)c1ccc2c(c1)CN(S(=O)(=O)CC1CC1)CC2
InChIKey: VQFROBTWUQSFMY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 384.55, ALogP 3.07, HBA 3, HBD 1, PSA 63.4, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CN1CCC2(c2ccc(Cl)cc2)C1
InChIKey: GWMUISILSXOPNB-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 = 74.2 nM (pChEMBL 7.130000114440918)
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 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 = 125.6 nM (pChEMBL 6.900000095367432)
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 = 9.4 nM (pChEMBL 8.029999732971191)
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 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 = 11.3 nM (pChEMBL 7.949999809265137)
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 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 = 10.1 nM (pChEMBL 8)
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 = 19.3 nM (pChEMBL 7.710000038146973)
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 = 62.5 nM (pChEMBL 7.199999809265137)
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 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 = 16.6 nM (pChEMBL 7.78000020980835)
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 = 4.6 nM (pChEMBL 8.34000015258789)
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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 437.33, ALogP 5.6, HBA 3, HBD 1, PSA 49.24, QED 0.44