lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(Cl)ccc1Cl
InChIKey: RUGSBEVPRXTXAC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding Assay: Human eIF4E (aa 28-217) with a C-terminal His tag (HH-eIF4E) was expressed in E. coli in inclusion bodies. The protein was solubilized with 8 M urea and purified under denaturing conditions using nickel-charged HisTrap HP columns (GE Healthcare). The protein was refolded by diluting to approximately 0.25 mg/mL with 6 M urea, 20 mM Hepes pH 7.0, 500 mM NaCl, 1 mM DTT, 1 mM EDTA, and 0.5 M arginineÂ»HCl, and then dialyzing overnight into the same buffer without the urea. The protein was further dialyzed into 20 mM Hepes pH 6.5, 50 mM NaCl, 1 mM EDTA, and 1 mM DTT, filtered, and then concentrated using Hitrap SP sepharose FF columns (GE Healthcare). The protein was dialyzed into 20 mM Hepes pH 7.0, 500 mM NaCl, 5 mM DTT, and 10% glycerol and stored at -80 Â°C until use. Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 4 fold in Assay Buffer (50 mM sodium phosphate, pH 6.5, 50 mM KC1, 1 mM DTT and 0.5 mg/mL gammaglobulin).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 495.21, ALogP 8.46, HBA 3, HBD 1, PSA 50.19, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(Cl)cc(Cl)c1Cl
InChIKey: UCQQQGBOLDLXEQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding Assay: Human eIF4E (aa 28-217) with a C-terminal His tag (HH-eIF4E) was expressed in E. coli in inclusion bodies. The protein was solubilized with 8 M urea and purified under denaturing conditions using nickel-charged HisTrap HP columns (GE Healthcare). The protein was refolded by diluting to approximately 0.25 mg/mL with 6 M urea, 20 mM Hepes pH 7.0, 500 mM NaCl, 1 mM DTT, 1 mM EDTA, and 0.5 M arginineÂ»HCl, and then dialyzing overnight into the same buffer without the urea. The protein was further dialyzed into 20 mM Hepes pH 6.5, 50 mM NaCl, 1 mM EDTA, and 1 mM DTT, filtered, and then concentrated using Hitrap SP sepharose FF columns (GE Healthcare). The protein was dialyzed into 20 mM Hepes pH 7.0, 500 mM NaCl, 5 mM DTT, and 10% glycerol and stored at -80 Â°C until use. Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 4 fold in Assay Buffer (50 mM sodium phosphate, pH 6.5, 50 mM KC1, 1 mM DTT and 0.5 mg/mL gammaglobulin).
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 529.66, ALogP 9.11, HBA 3, HBD 1, PSA 50.19, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccc(Cl)cc1Cl
InChIKey: GKCFYOAZRVIVTN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding Assay: Human eIF4E (aa 28-217) with a C-terminal His tag (HH-eIF4E) was expressed in E. coli in inclusion bodies. The protein was solubilized with 8 M urea and purified under denaturing conditions using nickel-charged HisTrap HP columns (GE Healthcare). The protein was refolded by diluting to approximately 0.25 mg/mL with 6 M urea, 20 mM Hepes pH 7.0, 500 mM NaCl, 1 mM DTT, 1 mM EDTA, and 0.5 M arginineÂ»HCl, and then dialyzing overnight into the same buffer without the urea. The protein was further dialyzed into 20 mM Hepes pH 6.5, 50 mM NaCl, 1 mM EDTA, and 1 mM DTT, filtered, and then concentrated using Hitrap SP sepharose FF columns (GE Healthcare). The protein was dialyzed into 20 mM Hepes pH 7.0, 500 mM NaCl, 5 mM DTT, and 10% glycerol and stored at -80 Â°C until use. Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 4 fold in Assay Buffer (50 mM sodium phosphate, pH 6.5, 50 mM KC1, 1 mM DTT and 0.5 mg/mL gammaglobulin).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 495.21, ALogP 8.46, HBA 3, HBD 1, PSA 50.19, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cccc(Cl)c1Cl
InChIKey: XGCYYHZTKSEMEH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding Assay: Human eIF4E (aa 28-217) with a C-terminal His tag (HH-eIF4E) was expressed in E. coli in inclusion bodies. The protein was solubilized with 8 M urea and purified under denaturing conditions using nickel-charged HisTrap HP columns (GE Healthcare). The protein was refolded by diluting to approximately 0.25 mg/mL with 6 M urea, 20 mM Hepes pH 7.0, 500 mM NaCl, 1 mM DTT, 1 mM EDTA, and 0.5 M arginineÂ»HCl, and then dialyzing overnight into the same buffer without the urea. The protein was further dialyzed into 20 mM Hepes pH 6.5, 50 mM NaCl, 1 mM EDTA, and 1 mM DTT, filtered, and then concentrated using Hitrap SP sepharose FF columns (GE Healthcare). The protein was dialyzed into 20 mM Hepes pH 7.0, 500 mM NaCl, 5 mM DTT, and 10% glycerol and stored at -80 Â°C until use. Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 4 fold in Assay Buffer (50 mM sodium phosphate, pH 6.5, 50 mM KC1, 1 mM DTT and 0.5 mg/mL gammaglobulin).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 495.21, ALogP 8.46, HBA 3, HBD 1, PSA 50.19, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1ccccc1Cl
InChIKey: MFLWPQJUYRVEEF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding Assay: Human eIF4E (aa 28-217) with a C-terminal His tag (HH-eIF4E) was expressed in E. coli in inclusion bodies. The protein was solubilized with 8 M urea and purified under denaturing conditions using nickel-charged HisTrap HP columns (GE Healthcare). The protein was refolded by diluting to approximately 0.25 mg/mL with 6 M urea, 20 mM Hepes pH 7.0, 500 mM NaCl, 1 mM DTT, 1 mM EDTA, and 0.5 M arginineÂ»HCl, and then dialyzing overnight into the same buffer without the urea. The protein was further dialyzed into 20 mM Hepes pH 6.5, 50 mM NaCl, 1 mM EDTA, and 1 mM DTT, filtered, and then concentrated using Hitrap SP sepharose FF columns (GE Healthcare). The protein was dialyzed into 20 mM Hepes pH 7.0, 500 mM NaCl, 5 mM DTT, and 10% glycerol and stored at -80 Â°C until use. Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 4 fold in Assay Buffer (50 mM sodium phosphate, pH 6.5, 50 mM KC1, 1 mM DTT and 0.5 mg/mL gammaglobulin).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 460.77, ALogP 7.8, HBA 3, HBD 1, PSA 50.19, QED 0.34
Compound (SMILES): NC(O)c1ccc(Cl)c(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1
InChIKey: OPGDPEUJYNJTET-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding Assay: Human eIF4E (aa 28-217) with a C-terminal His tag (HH-eIF4E) was expressed in E. coli in inclusion bodies. The protein was solubilized with 8 M urea and purified under denaturing conditions using nickel-charged HisTrap HP columns (GE Healthcare). The protein was refolded by diluting to approximately 0.25 mg/mL with 6 M urea, 20 mM Hepes pH 7.0, 500 mM NaCl, 1 mM DTT, 1 mM EDTA, and 0.5 M arginineÂ»HCl, and then dialyzing overnight into the same buffer without the urea. The protein was further dialyzed into 20 mM Hepes pH 6.5, 50 mM NaCl, 1 mM EDTA, and 1 mM DTT, filtered, and then concentrated using Hitrap SP sepharose FF columns (GE Healthcare). The protein was dialyzed into 20 mM Hepes pH 7.0, 500 mM NaCl, 5 mM DTT, and 10% glycerol and stored at -80 Â°C until use. Test compounds (1.6 mM stock in DMSO) were diluted 3 fold in series in DMSO. Compound solutions were diluted 4 fold in Assay Buffer (50 mM sodium phosphate, pH 6.5, 50 mM KC1, 1 mM DTT and 0.5 mg/mL gammaglobulin).
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.81, ALogP 6.75, HBA 5, HBD 3, PSA 96.44, QED 0.26
Compound (SMILES): C[C@H]1Cc2cc(CCN3CCN(CCc4ccc5c(c4)C[C@H](C)OC5=O)CC3)ccc2C(=O)O1
InChIKey: MKKDFNSMCLDIPP-PMACEKPBSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.59, ALogP 3.29, HBA 6, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): Cc1c(CCN2CCN(CCc3ccc(C#N)c(F)c3Cl)CC2)ccc2c1COC2=O
InChIKey: GMOVOAFQRUKOBK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.93, ALogP 3.73, HBA 5, HBD 0, PSA 56.57, QED 0.64
Compound (SMILES): COc1cc(F)c(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1C#N
InChIKey: VJDZQAZVNKQYHX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.49, ALogP 2.78, HBA 6, HBD 0, PSA 65.8, QED 0.64
Compound (SMILES): Cc1c(CCN2CCN(CC(C)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O
InChIKey: VXYCOZOZNNSDOG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Thallium Flux Assay: FluxOR Kit Components (Invitrogen F10017)    FluxOR Reagent (Component A)    FluxOR Assay Buffer (Component B)-10x Concentrate    PowerLoad Concentrate (Component C)-100x Concentrate    Probenecid (Component D)-Lyophilized sample is kept at -20 C. Water soluble, 100x after solubilization in 1 ml water. Store at 4 C.    FluxOR Chloride-free Buffer (Component E)-5x Concentrate    Potassium sulfate (K2SO4) Concentrate (Component F)-125 mM in water. Store at 4 C.    Thallium sulfate (Tl2SO4) Concentrate (Component G)-50 mM in water. Store at 4 C.    DMSO (dimethyl sulfoxide, Component H)-1 ml (100%)    Reagent Preparation-   FluxOR Working Solutions    1000x FluxOR Reagent: Reconstitute a vial of component A in 100 ul DMSO; Mix well; Store 10 ul aliquots at -20 C.    1x FluxOR Assay Buffer: Dilute Component B 10-fold with water; Adjust pH to 7.4 with Hepes/NaOH; Filter and store at 4 C.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.56, ALogP 3.61, HBA 6, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCNCC3)c(=O)c12
InChIKey: OQWUKVQDDJFORM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 260.3, ALogP 0.35, HBA 4, HBD 3, PSA 92.91, QED 0.73
Compound (SMILES): NC(=O)c1cccc2[nH]n(C3CCN(C4CCCC4)CC3)c(=O)c12
InChIKey: OVJIYLSTZRNOLG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 = 1490 nM (pChEMBL 5.829999923706055)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 = 540 nM (pChEMBL 6.269999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 = 1880 nM (pChEMBL 5.730000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 0.36, 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 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: 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 = 220 nM (pChEMBL 6.659999847412109)
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: 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 = 300 nM (pChEMBL 6.519999980926514)
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: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 = 70 nM (pChEMBL 7.159999847412109)
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: 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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
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 = 5000 nM (pChEMBL 5.300000190734863)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
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: 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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 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: 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 = 120 nM (pChEMBL 6.920000076293945)
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: 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 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: 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 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: 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 = 15 nM (pChEMBL 7.820000171661377)
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 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 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 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 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 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(c4ccccc4F)S1(=O)=O)C(C3)C2
InChIKey: BYJASLAKCTVSFW-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69