lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(C4CCCC4)CC3)c(=O)c12
InChIKey: OVJIYLSTZRNOLG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.42, ALogP 2.01, HBA 4, HBD 2, PSA 84.12, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(C4CCCCC4)CC3)c(=O)c12
InChIKey: XEWGITPSXRGTBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.44, ALogP 2.4, HBA 4, HBD 2, PSA 84.12, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(C4CCC(F)(F)CC4)CC3)c(=O)c12
InChIKey: WEUSDVLSZAFNCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.42, ALogP 2.64, HBA 4, HBD 2, PSA 84.12, QED 0.86
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(C2CCCCC2)CC1
InChIKey: XPKUFZAKPWQMOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 356.47, ALogP 2.41, HBA 5, HBD 1, PSA 73.26, QED 0.92
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(C2CCC(F)(F)CC2)CC1
InChIKey: IMXAAXJRLKLQGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 392.45, ALogP 2.65, HBA 5, HBD 1, PSA 73.26, QED 0.87
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(C2CCCC2)CC1
InChIKey: NPMKKPKCZJHHCM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 342.44, ALogP 2.02, HBA 5, HBD 1, PSA 73.26, QED 0.93
Compound (SMILES): CN1CCC(n2[nH]c3cccc(C(N)=O)c3c2=O)CC1
InChIKey: SBXCLTZHGFAEGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.32, ALogP 0.7, HBA 4, HBD 2, PSA 84.12, QED 0.84
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCNCC1
InChIKey: XCMZWTDSYWVLET-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 274.32, ALogP 0.36, HBA 5, HBD 2, PSA 82.05, QED 0.83
Compound (SMILES): CC(C)N1CCC(n2c(=O)c3c(C(N)=O)cccc3n2C)CC1
InChIKey: QTAAMFZROWGTBV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 316.41, ALogP 1.48, HBA 5, HBD 1, PSA 73.26, QED 0.93
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(C4CCC4)CC3)c(=O)c12
InChIKey: VPFGQWNBEHLGLL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.39, ALogP 1.62, HBA 4, HBD 2, PSA 84.12, QED 0.9
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(C2CCC2)CC1
InChIKey: QNLAVJXTBVYHBB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 328.42, ALogP 1.63, HBA 5, HBD 1, PSA 73.26, QED 0.93
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]n(C3CCNCC3)c(=O)c12
InChIKey: QSOQCQWTGJEJJX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 278.29, ALogP 0.49, HBA 4, HBD 3, PSA 92.91, QED 0.75
Compound (SMILES): Cn1c2cc(F)cc(C(N)=O)c2c(=O)n1C1CCNCC1
InChIKey: LIGDLZRFUNWVFK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.31, ALogP 0.5, HBA 5, HBD 2, PSA 82.05, QED 0.85
Compound (SMILES): Cn1c2cc(F)cc(C(N)=O)c2c(=O)n1C1CCN(C2CCCCC2)CC1
InChIKey: PQXUCBRUEQVEIZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.46, ALogP 2.55, HBA 5, HBD 1, PSA 73.26, QED 0.9
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]n(C3CCN(C4CCCCC4)CC3)c(=O)c12
InChIKey: OKBDXGNRRUXLQE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay.The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation,a compound of formula (IP). b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, and c) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level. Preferably, for the screening method above cited, both the PARP protein and the 5H-phenanthridin-6-one-derived probe of formula (IP) are pre-mixed, or the PARP protein and the test compound are pre-mixed.
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.12, QED 0.88
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(CC4CCCCC4)CC3)c(=O)c12
InChIKey: HTUDQMHOVIPNPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.47, ALogP 2.65, HBA 4, HBD 2, PSA 84.12, QED 0.88
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(CC2CCCCC2)CC1
InChIKey: HHODORPGMSMXQA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.5, ALogP 2.66, HBA 5, HBD 1, PSA 73.26, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(Cc4cccs4)CC3)c(=O)c12
InChIKey: OLJDWQJXPVXMDC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.45, ALogP 2.33, HBA 5, HBD 2, PSA 84.12, QED 0.75
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(CC2CC=CCC2)CC1
InChIKey: SBDYFIHZQFQZCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.48, ALogP 2.43, HBA 5, HBD 1, PSA 73.26, QED 0.84
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(CC4CC=CCC4)CC3)c(=O)c12
InChIKey: MHOBIUHIHRMJRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.45, ALogP 2.42, HBA 4, HBD 2, PSA 84.12, QED 0.83
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(Cc4ccco4)CC3)c(=O)c12
InChIKey: FRGMDGKFVLOUCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.38, ALogP 1.86, HBA 5, HBD 2, PSA 97.26, QED 0.76
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(Cc2cccs2)CC1
InChIKey: TVMQVMPQEYUIGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.48, ALogP 2.34, HBA 6, HBD 1, PSA 73.26, QED 0.77
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(Cc2ccco2)CC1
InChIKey: SGRIRZRNZXPWOL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PAR Assay: Cellular activity of PARP-1 inhibitors was assessed by measuring the inhibition of the hydrogen peroxide induced PAR formation in HeLa cells (ECACC). Cellular PAR levels were measured by immunocytochemistry, and quantified using an ArrayScan vTi instrument (Cellomics Thermo Scientific). Studies were performed as follows: 6000 cells/well were seeded in 96 well plates (Perkin Elmer) in MEM/10% FCS and incubated for 24 hours at 37 C., 5% carbon dioxide. Test compounds were then added at the required concentration for 30 minutes. DNA damage was then induced adding hydrogen peroxide at the concentration of 0.1 mM for 15 minutes. Concentration curves were prepared in MEM/10% FCS from compound stocks in DMSO, and final DMSO concentration was 0.002% (v/v). Duplicate wells for each concentration point were prepared with a typical highest compound concentration of 20 uM and serial dilution 1:3. Plates were dried and fixed adding cold methanol-acetone (70:30) solution for 15 minutes at room temperature.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.41, ALogP 1.87, HBA 6, HBD 1, PSA 86.4, QED 0.77
Compound (SMILES): O=C(CN1CCCN(Cc2ccccc2F)S1(=O)=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UZDOEOGMTVJEPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 435.57, ALogP 2.52, HBA 3, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1ccc(N2CCCN(CC(=O)NC3C4CC5CC(C4)CC3C5)S2(=O)=O)cc1
InChIKey: WMHFKNCMSQXCKI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.58, ALogP 2.69, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(F)cc4)S1(=O)=O)C(C3)C2
InChIKey: IYLBQFGHHLIWRY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4F)S1(=O)=O)C(C3)C2
InChIKey: BYJASLAKCTVSFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)C(C3)C2
InChIKey: NSYFXAYYJBCHBD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.57, ALogP 1.24, HBA 4, HBD 2, PSA 112.81, QED 0.71
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2
InChIKey: PMVWZRYZHFOQRV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: LZIPVWJWTGYZSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 549.91, ALogP 3.2, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2
InChIKey: FSDWGADVUJNNKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 1.66, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: HUZDSKQBMBUYIL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CN(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZXKXHXSLZMVQOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.9, ALogP 3.06, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: IOOJBEGGDOHLMT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 535.88, ALogP 2.81, HBA 4, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): CC1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: KDBJXWWCAJDIQK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WMNWSFCMPBLVPL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.94, ALogP 3.45, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): C=C1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WHPQORAGNCWNKF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.92, ALogP 3.37, HBA 4, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CC4(CC4)CN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: XRPJXKCLRDTXEV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.95, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC1(C)CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: OFKAREBCSRAMPJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.96, ALogP 3.84, HBA 4, HBD 2, PSA 112.81, QED 0.55