lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066residues) expressed in baculovirus expression system using FAM-RHK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR assessed as EIF2AK2 phosphorylation
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI assessed as EIF2AK1 phosphorylation
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: SIXVRXARNAVBTC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human GST-tagged RIPK1 (1 to 479 residues) incubated for 4 hrs by ADP-Glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.45, ALogP 4.37, HBA 5, HBD 1, PSA 77.04, QED 0.5
Compound (SMILES): Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.04, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 14410 nM (pChEMBL 4.840000152587891)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 435.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ZMTFAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (Arg-His-Lys-Lys(Ac)) as substrate incubated for 30 mins by fluorescence method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using p53 (379 to 382 residues) (Arg-His-Lys-Lys(Ac)) as substrate incubated for 30 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3/NCoR2 (unknown origin) using p53 (379 to 382 residues) (Arg-His-Lys-Lys(Ac)) as substrate incubated for 30 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) (648 to 1057 residues) expressed in Escherichia coli BL21(DE3) cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using p53 (379 to 382 residues) (Arg-His-Lys-Lys(Ac)) as substrate incubated for 30 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using p53 (379 to 382 residues) (Arg-His-Lys-Lys(Ac)) as substrate incubated for 30 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) (1 to 377 residues) expressed in Escherichia coli BL21(DE3) cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to HDAC8 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by SAMDI high throughput mass spectrometry
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal his-tagged recombinant human HDAC8 using BocLys(TFA)-AM as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin as substrate incubated for 15 mins by fluorescence plate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant GST-tagged human HDAC6 extracted from Sf9 insect cells using fluorogenic substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC7 (501 to 952 residues) extracted from baculovirus expression system using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 259.31, ALogP 2.03, HBA 5, HBD 2, PSA 59.32, QED 0.83
Compound (SMILES): Fc1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: BUNZDQWNBMVWLV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 277.3, ALogP 2.17, HBA 5, HBD 2, PSA 59.32, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: LRAKKOBBQWUEQH-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 303.32, ALogP 2.16, HBA 6, HBD 2, PSA 85.62, QED 0.85
Compound (SMILES): CCNC(=O)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DGVVOJAYZVNQDK-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 255.27, ALogP 0.66, HBA 6, HBD 2, PSA 85.62, QED 0.78
Compound (SMILES): O=C(NC1CCCC1)OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: UYZYLDHDYYFCFP-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.34, ALogP 1.58, HBA 6, HBD 2, PSA 85.62, QED 0.83
Compound (SMILES): FCc1cc(OC[C@@H]2CCN2)on1
InChIKey: DTIFFHAURKBXJT-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 186.19, ALogP 0.88, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)on1
InChIKey: DUGVMSMOUJQMMC-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): Cc1cc(OC[C@@H]2CCCN2)on1
InChIKey: TYKDRDFDSIJSPX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)no1
InChIKey: KOFXDHYGAAKMIA-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): Cc1cc(OC[C@@H]2CCN2)no1
InChIKey: VVAKKXKBWCMSRO-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 168.2, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.72
Compound (SMILES): OCc1cc(OC[C@@H]2CCN2)on1
InChIKey: RWITUAISEGLCND-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 184.19, ALogP -0.09, HBA 5, HBD 2, PSA 67.52, QED 0.68
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: VBDOHWUPELDKTQ-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 260.29, ALogP 1.99, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): c1ccc(OCc2cc(OC[C@@H]3CCCN3)on2)cc1
InChIKey: BYCCDPZWEJHAMN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O
InChIKey: UWJMLPAEGOKDNK-KYJUHHDHSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Lys(Ac)-7-amino-4-methylcoumarin as substrate after 30 mins by trypsin-coupled fluorogenic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 666.87, ALogP 2.59, HBA 6, HBD 6, PSA 193.58, QED 0.09
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: KUGIFHQBIIHRIZ-CYBMUJFWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.59, ALogP 1.75, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-CYBMUJFWSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SCIVONNAMHTUEH-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 517.59, ALogP 1.58, HBA 11, HBD 2, PSA 152.35, QED 0.47
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: BTHPXDNRFHNRDI-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 571.56, ALogP 2.29, HBA 11, HBD 2, PSA 152.35, QED 0.4
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-ZIAGYGMSSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: SYUHGFRIKWMPPV-KBPBESRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.62, ALogP 2.14, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): COc1ncc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: DZRQGNOLDZNGKA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.62, ALogP 1.92, HBA 11, HBD 2, PSA 152.35, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(=O)[nH]c2)n1
InChIKey: ZRGWDDIDICLFTF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 471.55, ALogP 0.33, HBA 10, HBD 3, PSA 163.09, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc(Cl)nc2)n1
InChIKey: DDOGMZTWQKWDBQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.99, ALogP 1.69, HBA 10, HBD 2, PSA 143.12, QED 0.49
Compound (SMILES): Cc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRNPLKNQEHSDHU-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.58, ALogP 1.35, HBA 10, HBD 2, PSA 143.12, QED 0.54
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XXVQUOSJLYEXMX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.56, ALogP 0.44, HBA 12, HBD 2, PSA 165.24, QED 0.47
Compound (SMILES): COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1
InChIKey: OHZHBEQIRGURAO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): c1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: SQFJKFLBIZIIDQ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nACHR
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 259.31, ALogP 2.03, HBA 5, HBD 2, PSA 59.32, QED 0.83
Compound (SMILES): Fc1ccc(NCc2cc(OC[C@@H]3CCN3)on2)cc1
InChIKey: BUNZDQWNBMVWLV-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nACHR
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.3, ALogP 2.17, HBA 5, HBD 2, PSA 59.32, QED 0.85