lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
InChIKey: BUBDMZSKWQUTPR-WDZFZDKYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.38, ALogP 1.58, HBA 6, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCN)C2=O)cc1OC
InChIKey: URVWPCBRRQVMJC-WQLSENKSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.43, ALogP 1.86, HBA 6, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): O=S1(=O)C=CC(OS(=O)(=O)c2ccccc2)C1
InChIKey: RFHUNIXPGHBTTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 274.32, ALogP 0.7, HBA 5, HBD 0, PSA 77.51, QED 0.76
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNCc3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: GWTVSEKWJKUHKU-UYRXBGFRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 442.56, ALogP 3.77, HBA 6, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(Cl)nc(Cl)n3)C2=O)cc1
InChIKey: LUHOQEHJCOMYJI-XFXZXTDPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.38, ALogP 3.89, HBA 8, HBD 1, PSA 80.24, QED 0.5
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(C)nc(Cl)n3)C2=O)cc1
InChIKey: ADTXUBPKXFCUHW-UVTDQMKNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Fluorescence Quenching Assay: CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS (site 1) and FRS (site 5) regions, whereas predicted docking sites are labeled sites 2-4 (Table 6). One compound, 76, that targets the DRS is being marketed by Calbiochem/EMD Biosciences (Cat#328006) as an ERK inhibitor. Successful inhibitor identification to date has been based on a combination of fluorescence quenching (FQ) of ERK2 wild type and docking site mutants in the presence of test compound.
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 435.96, ALogP 3.55, HBA 8, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): Cc1occc1-c1c(C(N)=O)sc2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: AJFZJAOHDZVTMM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 505.64, ALogP 5.7, HBA 8, HBD 2, PSA 106.51, QED 0.33
Compound (SMILES): CCN1CCC(c2cc(Nc3ncc4sc(C(N)=O)c(-c5ccccc5OC(F)(F)F)c4n3)n(C(C)C)n2)CC1
InChIKey: KTZJURLNROBYIL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.65, ALogP 6.08, HBA 9, HBD 2, PSA 111.19, QED 0.26
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC(C)C)nc12
InChIKey: URHVQJZEFHMQBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 514.61, ALogP 5.4, HBA 9, HBD 2, PSA 117.18, QED 0.28
Compound (SMILES): COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(F)c(C4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: JOSMUINAEBUKID-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.66, ALogP 5.34, HBA 9, HBD 2, PSA 115.49, QED 0.3
Compound (SMILES): COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cc(C)c(-n4ccnc4C)cc3OC(C)C)nc12
InChIKey: GIPIAGYZUQYSGK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 529.63, ALogP 5.19, HBA 10, HBD 2, PSA 130.07, QED 0.28
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: YUAGJCVZVLZRDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 546.7, ALogP 4.74, HBA 9, HBD 2, PSA 105.84, QED 0.31
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(NC4CCOCC4)cc3OC(C)C)nc12
InChIKey: QFALLVRHZMVEMI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 533.65, ALogP 5.59, HBA 9, HBD 3, PSA 120.62, QED 0.25
Compound (SMILES): COc1ncc(F)cc1-c1c(C(N)=O)sc2cnc(Nc3cc(C4CCOCC4)nn3C(C)C)nc12
InChIKey: CCSIQADKGCYMNS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.58, ALogP 4.41, HBA 10, HBD 2, PSA 130.07, QED 0.37
Compound (SMILES): COc1ncccc1-c1c(C(N)=O)sc2cnc(Nc3cccc(N4CCN(C)CC4)c3OC(C)C)nc12
InChIKey: DRVZVFNOIVQRIO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 533.66, ALogP 4.14, HBA 10, HBD 2, PSA 118.73, QED 0.34
Compound (SMILES): COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3cc4c(cc3OC(C)C)N(C)C(=O)CCC4)nc12
InChIKey: FIIRQJNNELJJPZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 531.64, ALogP 5.3, HBA 8, HBD 2, PSA 119.67, QED 0.33
Compound (SMILES): COc1ccc(F)cc1-c1c(CO)sc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC(C)C)nc12
InChIKey: SWRGFJBGNAEJOY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: In Vitro Inhibition Assay: The reagents used have the following composition: Enzyme buffer (EB): 50 mM HEPES (pH: 7.0) (Sigma H7523), 100 mM NaCl (Sigma S7653), NaN.sub.3 at 0.01% (Sigma S8032), BSA at 0.005% (Sigma A2153), 0.05 mM sodium orthovanadate (Calbiochem 567540). Detection buffer (DB): 50 mM HEPES (pH: 7.0), BSA at 0.1%, 0.8 M KF (Fluka 60239), 20 mM EDTA (Sigma E5134).The peptide used is the one described in Biochemistry, 2005, 44, 8533-8542; A-21-K(biotin)NH.sub.2, obtained from NeoMPS (reference SP081233). All the HTRF reagents Mab PT66-K (61T66KLB) and streptavidin-XL665 (610SAXLB), and the SEB reagent, are purchased from Cisbio.The test is carried out in a 384-well plate (Greiner 784076). The serial dilutions are carried out in pure DMSO, and then an intermediate one-in-three dilution in water is carried out, with 1 microliter of each concentration being distributed, all these operations being performed using the Zephyr apparatus (Caliper Life Sciences).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 537.66, ALogP 5.28, HBA 9, HBD 2, PSA 82.98, QED 0.31
Compound (SMILES): CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RYHSSLFLWNVLEE-IWSPIJDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 35810 nM (pChEMBL 4.449999809265137)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): CCCCCCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: QAGIKQNJARYAFD-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 245.36, ALogP 0.75, HBA 4, HBD 3, PSA 63.93, QED 0.58
Compound (SMILES): CC(C)=CCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IKIFNFUKNFLXAP-GMTAPVOTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 215.29, ALogP -0.26, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): COCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RYGRBZTWZWMEJY-IWSPIJDZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 205.25, ALogP -1.58, HBA 5, HBD 3, PSA 73.16, QED 0.52
Compound (SMILES): Cc1ccccc1CN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZAWXSYUXHQWEET-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 69470 nM (pChEMBL 4.159999847412109)
Descriptors: MW 251.33, ALogP 0.28, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): Cc1cccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIKey: DEXCMPQLWZPZKK-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.33, ALogP 0.28, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): Nc1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: NFHWNRYACGOHPT-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 252.31, ALogP -0.44, HBA 5, HBD 4, PSA 89.95, QED 0.55
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CCc1ccccc1
InChIKey: QLWIXCJYZNKSAT-MGPQQGTHSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 251.33, ALogP 0.02, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCOCC1
InChIKey: MLPIXZXRFTUVIQ-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 49220 nM (pChEMBL 4.309999942779541)
Descriptors: MW 245.32, ALogP -0.8, HBA 5, HBD 3, PSA 73.16, QED 0.61
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCNCC1
InChIKey: YODJAHWTYVNDKE-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 244.33, ALogP -1.23, HBA 5, HBD 4, PSA 75.96, QED 0.5
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1cccs1
InChIKey: ISAOYVIHYXORAH-GMTAPVOTSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 27550 nM (pChEMBL 4.559999942779541)
Descriptors: MW 243.33, ALogP 0.04, HBA 5, HBD 3, PSA 63.93, QED 0.7
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1Cc1ccncc1
InChIKey: KMSQTUBWNNZBRF-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 19350 nM (pChEMBL 4.710000038146973)
Descriptors: MW 238.29, ALogP -0.63, HBA 5, HBD 3, PSA 76.82, QED 0.65
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CCN1CC1CCCC1
InChIKey: YMJQGMYJUACLOH-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 229.32, ALogP -0.04, HBA 4, HBD 3, PSA 63.93, QED 0.64
Compound (SMILES): CC(C)CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: PEXRHGIILBQHBC-IJLUTSLNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 231.34, ALogP 0.21, HBA 4, HBD 3, PSA 63.93, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: HRFMLUWKWPJUPD-JHJVBQTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls (α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 37° for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac) Enzyme activity was normalized to the amount in μl of lysate added, and enzyme activity per μl of lysate was estimated.
Measurement: IC50 = 44960 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.3, ALogP -0.12, HBA 6, HBD 3, PSA 107.07, QED 0.52
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-WXZMEXBCSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Surface Plasmon Resonance (SPR) Assay: To establish binding constants for the compounds/drugs to PAI-1, an indirect approach using surface plasmon resonance (SPR) was employed. Varying concentrations of each compound were preincubated with PAI-1 in solution and then passed over immobilized anhydrotrypsin (Molecular Innovations) using a Biacore 2000 optical biosensor, and the loss of PAI-1 binding to anhydrotrypsin was quantified. Bovine anhydrotrypsin was immobilized to CM5 SPR chips at the levels of ~2000 response unit (RU) in 10 mM sodium acetate, pH 5.0. The reference flow cell surface was left blank to serve as a control. Remaining binding sites were blocked by 1 M ethanolamine, pH 8.5. All binding reactions were carried out in assay buffer. PAI-1 at 2 nM was first incubated with the indicated concentrations of inhibitor in running buffer for at least 15 min at 23 C.The slope of the association phase of PAI-1 binding to an immobilized ligand (e.g., vitronectin or anhydrotrypsin) has been shown to have a linear relationship.
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: CLXHRDKUVCHURW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity was determined using a time-resolved fluorescence resonance energy transfer (TR-FRET) methodology.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.48, ALogP 3.83, HBA 7, HBD 1, PSA 99.16, QED 0.49
Compound (SMILES): O=C(c1ccc(O)cc1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: GEBBHLKNKYHIJP-GGYWPGCISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 307.39, ALogP 3.73, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(c1ccc2nc[nH]c2c1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: LDXJDJWFSSSGPR-OZBJMMHXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF) Assay: n vitro inhibition of 11β-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37° C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (200 μM) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm).
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 331.42, ALogP 3.9, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): O=C(c1ccc2nc[nH]c2n1)N1CCCC2c3ccccc3CC[C@@H]21
InChIKey: LUDUZQDSHSAORI-PKHIMPSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: In Vitro Inhibition Assay: In vitro inhibition of 11beta-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluoresence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes.
Measurement: IC50 = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 332.41, ALogP 3.29, HBA 3, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(c1ccc2[nH]cnc2c1)N1CCCC2c3ccccc3C[C@@H]21
InChIKey: PJOXCTCDMCPNMB-CVMIBEPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogeneous Time-Resolved Fluorescence (HTRF): In vitro inhibition of 11β-HSD1 by test compounds is determined with HTRF (Homogeneous Time-Resolved Fluorescence) technology (cisbio international, France) detecting cortisol generated from cortisterone by human liver microsomes. Briefly, compounds are incubated for 1 hour at 37° C. in Tris buffer (20 mM tris, 5 mM EDTA, pH 6.0) containing NADPH (20011M) and cortisone (80 nM). Cortisol generated in the reaction is then detected with a competitive immunoassay, involving two HTRF conjugates: cortisol linked to XL665 and anti-cortisol antibody labeled with Europium cryptate. The incubation period for detection reaction is typically 2 hours. The amount of cortisol is determined by reading the time-resolved fluorescence of the wells (Ex 320/75 nm; Em 615/8.5 nm and 665/7.5 nm). The ratio of the two emission signals is then calculated (Em665*10000/Em615). Each assay contains incubations with vehicle controls instead of compound as controls for non-inhibited cortisol generation (100% CTL; high values) and incubations with carbenoxolone as controls for fully inhibited enzyme and cortisol background (0% CTL; low values). Each assay also contains a calibration curve with cortisol to transform the fluorescent data into cortisol concentrations.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.39, ALogP 3.51, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VIOJTUUTJMPSRP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.56, ALogP 5.19, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: IPMCDCHOUVXMRQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 2061 nM (pChEMBL 5.690000057220459)
Descriptors: MW 444.54, ALogP 3.81, HBA 6, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): O=C1N(Cc2cccc(-c3cccnc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: CWYFTFBSOGXBMH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 463.59, ALogP 5.1, HBA 5, HBD 0, PSA 62.22, QED 0.42
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: RGPJPIXAOXPJFM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 5.19, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: ONVQIMRWQOAOKB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2cccc3c2OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: KJCKVHGVQQWMCK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.51, ALogP 3.77, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: JGQMNLQDUUXCLD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 3355 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.49, ALogP 3.97, HBA 3, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: QVQBRELNCAXZCF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.55, ALogP 5.13, HBA 3, HBD 1, PSA 52.23, QED 0.5
Compound (SMILES): Cn1c(N2CCC3(CCCN(Cc4cccc5ccccc45)C3=O)CC2)nc2ccccc21
InChIKey: NCTTZLPSBICNBE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 5.14, HBA 4, HBD 0, PSA 41.37, QED 0.44
Compound (SMILES): Cc1cc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc2[nH]1
InChIKey: SKLKXAKXZQKETK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.56, ALogP 4.83, HBA 4, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1N(Cc2cccc(C(F)(F)F)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: PCRQKFMWHPQKKH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: JVQBNXYNNZDXQF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 400.53, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: TWSRMFCCEFUHAK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1C
InChIKey: ZNFONBUCVIDRIG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1ccc(C)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1
InChIKey: QOAKHLCNBPPPDU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C1N(Cc2cccc3cccnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: JSRKOBGHJZTKOT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.55, ALogP 4.59, HBA 5, HBD 0, PSA 62.22, QED 0.47
Compound (SMILES): O=C1N(Cc2cccc(-c3ccccc3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DHBHYLLJTLRILL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 462.6, ALogP 5.71, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): O=C1N(Cc2ccccc2C(F)(F)F)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: LAZFQQSOMFUUKF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): O=C1N(Cc2ccc(C(F)(F)F)cc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: FCXXOWPTWKBPCU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.5, ALogP 5.06, HBA 4, HBD 0, PSA 49.33, QED 0.56