lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1C[C@@H](NC(=O)Nc1cc(C(C)(C)C)cc([C@H](O)C(F)(F)F)c1OC)[C@H]2O
InChIKey: XMSRBSGLSUMOBX-PBEJRMEISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Using human p38 MAPK alpha , the p38 MAPK inhibitory activity of Compound (I) was studied by a method partially modified from the method described in Current Medicinal Chemistry (2004, No. 11, pp. 721-730).A solution of each test compound solution in 100% DMSO and a p38alpha /SAPK2a solution (Final Concentration: 1.5 nM) (Invitrogen) were added to a 384-well plate, and then the plate was incubated at room temperature in a dark place for 1 hour. Thereafter, ATP (Final Concentration: 100 uM), which is a phosphate donor, and biotinylated ATF2 (Final Concentration: 30 nM) (upstate), which is a substrate, were added, and the resulting mixture was allowed to react at room temperature in a dark place for 1 hour (the final concentration of DMSO was 0.25%). After the reaction, an anti-phosphorylated ATF2 antibody (Final Concentration: 1 nM) (Cell Signaling), anti-IgG acceptor beads (Final Concentration: 20 ug/mL) (PerkinElmer) and streptavidin donor beads.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 482.5, ALogP 4.38, HBA 5, HBD 4, PSA 100.05, QED 0.51
Compound (SMILES): COc1c(NC(=O)N[C@@H]2Cc3c(F)cccc3[C@@H]2O)cc(N2CCOCC2)cc1[C@@H](O)C(F)(F)F
InChIKey: QHUATONYJYGUCY-SLYNCCJLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Using human p38 MAPK alpha , the p38 MAPK inhibitory activity of Compound (I) was studied by a method partially modified from the method described in Current Medicinal Chemistry (2004, No. 11, pp. 721-730).A solution of each test compound solution in 100% DMSO and a p38alpha /SAPK2a solution (Final Concentration: 1.5 nM) (Invitrogen) were added to a 384-well plate, and then the plate was incubated at room temperature in a dark place for 1 hour. Thereafter, ATP (Final Concentration: 100 uM), which is a phosphate donor, and biotinylated ATF2 (Final Concentration: 30 nM) (upstate), which is a substrate, were added, and the resulting mixture was allowed to react at room temperature in a dark place for 1 hour (the final concentration of DMSO was 0.25%). After the reaction, an anti-phosphorylated ATF2 antibody (Final Concentration: 1 nM) (Cell Signaling), anti-IgG acceptor beads (Final Concentration: 20 ug/mL) (PerkinElmer) and streptavidin donor beads.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.46, ALogP 3.05, HBA 6, HBD 4, PSA 103.29, QED 0.47
Compound (SMILES): COc1c(NC(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)cc(N2CCCC2)cc1[C@@H](O)C(F)(F)F
InChIKey: ZBAAKLVBUUUODH-SLYNCCJLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Using human p38 MAPK alpha , the p38 MAPK inhibitory activity of Compound (I) was studied by a method partially modified from the method described in Current Medicinal Chemistry (2004, No. 11, pp. 721-730).A solution of each test compound solution in 100% DMSO and a p38alpha /SAPK2a solution (Final Concentration: 1.5 nM) (Invitrogen) were added to a 384-well plate, and then the plate was incubated at room temperature in a dark place for 1 hour. Thereafter, ATP (Final Concentration: 100 uM), which is a phosphate donor, and biotinylated ATF2 (Final Concentration: 30 nM) (upstate), which is a substrate, were added, and the resulting mixture was allowed to react at room temperature in a dark place for 1 hour (the final concentration of DMSO was 0.25%). After the reaction, an anti-phosphorylated ATF2 antibody (Final Concentration: 1 nM) (Cell Signaling), anti-IgG acceptor beads (Final Concentration: 20 ug/mL) (PerkinElmer) and streptavidin donor beads.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.47, ALogP 3.67, HBA 5, HBD 4, PSA 94.06, QED 0.54
Compound (SMILES): COc1c(NC(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)cc(C2(C)CCOCC2)cc1[C@@H](O)C(F)(F)F
InChIKey: GFOWXDHPFXLSSK-KAGYGMCKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Using human p38 MAPK alpha , the p38 MAPK inhibitory activity of Compound (I) was studied by a method partially modified from the method described in Current Medicinal Chemistry (2004, No. 11, pp. 721-730).A solution of each test compound solution in 100% DMSO and a p38alpha /SAPK2a solution (Final Concentration: 1.5 nM) (Invitrogen) were added to a 384-well plate, and then the plate was incubated at room temperature in a dark place for 1 hour. Thereafter, ATP (Final Concentration: 100 uM), which is a phosphate donor, and biotinylated ATF2 (Final Concentration: 30 nM) (upstate), which is a substrate, were added, and the resulting mixture was allowed to react at room temperature in a dark place for 1 hour (the final concentration of DMSO was 0.25%). After the reaction, an anti-phosphorylated ATF2 antibody (Final Concentration: 1 nM) (Cell Signaling), anti-IgG acceptor beads (Final Concentration: 20 ug/mL) (PerkinElmer) and streptavidin donor beads.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.51, ALogP 4.14, HBA 5, HBD 4, PSA 100.05, QED 0.5
Compound (SMILES): CCC(C)(C)c1cc(NC(=O)N[C@@H]2Cc3ccccc3[C@@H]2O)c(OC)c([C@@H](O)C(F)(F)F)c1
InChIKey: GYHQYIGOMCVUPF-SLYNCCJLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Using human p38 MAPK alpha , the p38 MAPK inhibitory activity of Compound (I) was studied by a method partially modified from the method described in Current Medicinal Chemistry (2004, No. 11, pp. 721-730).A solution of each test compound solution in 100% DMSO and a p38alpha /SAPK2a solution (Final Concentration: 1.5 nM) (Invitrogen) were added to a 384-well plate, and then the plate was incubated at room temperature in a dark place for 1 hour. Thereafter, ATP (Final Concentration: 100 uM), which is a phosphate donor, and biotinylated ATF2 (Final Concentration: 30 nM) (upstate), which is a substrate, were added, and the resulting mixture was allowed to react at room temperature in a dark place for 1 hour (the final concentration of DMSO was 0.25%). After the reaction, an anti-phosphorylated ATF2 antibody (Final Concentration: 1 nM) (Cell Signaling), anti-IgG acceptor beads (Final Concentration: 20 ug/mL) (PerkinElmer) and streptavidin donor beads.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.5, ALogP 4.76, HBA 4, HBD 4, PSA 90.82, QED 0.49
Compound (SMILES): COc1c(NC(=O)NC2Cc3ccccc3C2)cc(C(C)(C)C)cc1C(O)C(F)(F)F
InChIKey: AMTBUTKCYVXVTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition Assay: Using human p38 MAPK alpha , the p38 MAPK inhibitory activity of Compound (I) was studied by a method partially modified from the method described in Current Medicinal Chemistry (2004, No. 11, pp. 721-730).A solution of each test compound solution in 100% DMSO and a p38alpha /SAPK2a solution (Final Concentration: 1.5 nM) (Invitrogen) were added to a 384-well plate, and then the plate was incubated at room temperature in a dark place for 1 hour. Thereafter, ATP (Final Concentration: 100 uM), which is a phosphate donor, and biotinylated ATF2 (Final Concentration: 30 nM) (upstate), which is a substrate, were added, and the resulting mixture was allowed to react at room temperature in a dark place for 1 hour (the final concentration of DMSO was 0.25%). After the reaction, an anti-phosphorylated ATF2 antibody (Final Concentration: 1 nM) (Cell Signaling), anti-IgG acceptor beads (Final Concentration: 20 ug/mL) (PerkinElmer) and streptavidin donor beads.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436.47, ALogP 4.88, HBA 3, HBD 3, PSA 70.59, QED 0.64
Compound (SMILES): Cc1nc(C2CCCCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C
InChIKey: NRFNSOIBXUBPGR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.41, ALogP 4.3, HBA 5, HBD 2, PSA 79.38, QED 0.74
Compound (SMILES): Cc1nc(Nc2n[nH]c3ncc(F)cc23)cc(C2CCC(F)(F)CC2)n1
InChIKey: ZYERPFJFBXNWOJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.36, ALogP 4.23, HBA 5, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): Cc1nc(C2CCOCC2)nc(Nc2n[nH]c3ncc(F)cc23)c1C
InChIKey: YHNDGIRYUITNSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.38, ALogP 3.14, HBA 6, HBD 2, PSA 88.61, QED 0.76
Compound (SMILES): Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCCC2)n1
InChIKey: RTMFABSOYYXMSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.41, ALogP 4.38, HBA 5, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCC2)n1
InChIKey: VJTITFHQYIFDAU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.35, ALogP 3.6, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1
InChIKey: GQZOLEYJVGWCGW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 326.38, ALogP 3.99, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCOCC2)n1
InChIKey: TUOUHOOTMXWCSA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.36, ALogP 3.44, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCOCC2)n1
InChIKey: QKSJQYPOAQOCOW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.35, ALogP 2.83, HBA 6, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc([C@H]2CCCC[C@@H]2C)n1
InChIKey: JQWXFCIJCDFZKC-GWCFXTLKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.41, ALogP 4.23, HBA 5, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): Cc1cc(Nc2c[nH]c3ncc(F)cc23)nc(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: BJOKWHXHNKPJQG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.47, ALogP 5.01, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CC(C)(O)c1cc(Nc2n[nH]c3ncc(F)cc23)nc(C2CCCCC2)n1
InChIKey: QOWGEVKZOPOWLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.43, ALogP 3.91, HBA 6, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCCCC2)n1
InChIKey: NEXAGSGRVBOFPO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition Assay: Compounds are screened for their ability to inhibit the phosphorylation of tyrosine (TYR) residues through the use of western blotting of Jurkat cells dosed with the compounds. The phosphorylation of the specific TYR residues tested are GSK3α TYR 279 and GSK3β TYR 216.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 325.39, ALogP 4.59, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncnc(Oc4cccnc4)c3n2)c1)c1ccccc1
InChIKey: YKGJNIYWWIFXST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Competitive Assay: The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 α, β, γ, δ). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.49, ALogP 4.07, HBA 8, HBD 1, PSA 119.85, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncnc(OC4CCOCC4)c3n2)c1)c1ccccc1
InChIKey: DFQOZTRZCLZDHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Competitive Assay: The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 α, β, γ, δ). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 463.52, ALogP 3.45, HBA 8, HBD 1, PSA 116.19, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncnc(OC4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F
InChIKey: PEHVSVSYATZDNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Competitive Assay: The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 α, β, γ, δ). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 533.94, ALogP 4.38, HBA 8, HBD 1, PSA 116.19, QED 0.36
Compound (SMILES): CN1CCC(Oc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1
InChIKey: AYXNKGOCZQARJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Competitive Assay: The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 α, β, γ, δ). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 546.99, ALogP 4.29, HBA 8, HBD 1, PSA 110.2, QED 0.36
Compound (SMILES): CN1CCC(Oc2ncnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)nc23)CC1
InChIKey: VVXLKTAOIWKRIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Competitive Assay: The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 α, β, γ, δ). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 476.56, ALogP 3.36, HBA 8, HBD 1, PSA 110.2, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncnc(NC4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F
InChIKey: FGVFKGACELNWGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Competitive Assay: The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 α, β, γ, δ). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 532.96, ALogP 4.41, HBA 8, HBD 2, PSA 118.99, QED 0.35
Compound (SMILES): CN(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: FSVAXGJNSLSHBN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 414.45, ALogP 3.91, HBA 7, HBD 2, PSA 101.54, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(C(C)(C)c5ccccc5)nc(N)n4)c3c2)cn1
InChIKey: UGXJFKZXSYFLGI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.5, ALogP 4.33, HBA 6, HBD 2, PSA 98.3, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(C5(c6ccccc6)CC5)nc(N)n4)c3c2)cn1
InChIKey: BXXUYBKKSGWSAV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.48, ALogP 4.08, HBA 6, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCO)c5ccccc5)nc(N)n4)c3c2)cn1
InChIKey: DZFNEFBHTUNQCA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.48, ALogP 3.13, HBA 8, HBD 3, PSA 121.77, QED 0.38
Compound (SMILES): COc1ccc(N(C[C@H](O)CO)c2cc(-c3c[nH]c4ncc(-c5cnn(C)c5)cc34)nc(N)n2)cc1
InChIKey: DEOSNYWREMRRNA-SFHVURJKSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.54, ALogP 2.5, HBA 10, HBD 4, PSA 151.23, QED 0.26
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(C5(c6ccccc6)CCCC5)nc(N)n4)c3c2)cn1
InChIKey: SLJDYBDWXOHEBW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.54, ALogP 4.86, HBA 6, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(C5(c6ccc(Cl)cc6)CCCC5)nc(N)n4)c3c2)cn1
InChIKey: ZSHNZFHYTGXQEH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.98, ALogP 5.52, HBA 6, HBD 2, PSA 98.3, QED 0.36
Compound (SMILES): CN(c1cccc(Cl)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: ONPGDBONBQODHS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 430.9, ALogP 4.42, HBA 7, HBD 2, PSA 101.54, QED 0.44
Compound (SMILES): CN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1F
InChIKey: SMDRCKJLYKVNQP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 414.45, ALogP 3.91, HBA 7, HBD 2, PSA 101.54, QED 0.46
Compound (SMILES): CN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl
InChIKey: GAMWBAXKUDYSFI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 430.9, ALogP 4.42, HBA 7, HBD 2, PSA 101.54, QED 0.44
Compound (SMILES): CN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: SDXSOZQUISXZFG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 396.46, ALogP 3.77, HBA 7, HBD 2, PSA 101.54, QED 0.48
Compound (SMILES): CCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: YFTPBLVHHOAOOB-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.49, ALogP 4.16, HBA 7, HBD 2, PSA 101.54, QED 0.45
Compound (SMILES): CCN(c1ccc(Cl)cc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: WMQCPTPQYCYUMR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.93, ALogP 4.81, HBA 7, HBD 2, PSA 101.54, QED 0.4
Compound (SMILES): CCN(Cc1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: GLNHAAZDYFNFMG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.51, ALogP 4.03, HBA 7, HBD 2, PSA 101.54, QED 0.43
Compound (SMILES): CC(C)n1cc(-c2cnc3[nH]cc(-c4cc(N(CCO)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIKey: BBVZWNSMOMWGIT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.98, ALogP 4.83, HBA 8, HBD 3, PSA 121.77, QED 0.3
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCO)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIKey: XUFFORIGCTZFNJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 460.93, ALogP 3.79, HBA 8, HBD 3, PSA 121.77, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N5CCc6cc(F)ccc65)nc(N)n4)c3c2)cn1
InChIKey: KWXINVRBJAYPJL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.46, ALogP 3.84, HBA 7, HBD 2, PSA 101.54, QED 0.45
Compound (SMILES): CC(C)n1cc(-c2cnc3[nH]cc(-c4cc(N5CCc6cc(F)ccc65)nc(N)n4)c3c2)cn1
InChIKey: FNVONFNKBRTATM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 454.51, ALogP 4.88, HBA 7, HBD 2, PSA 101.54, QED 0.4
Compound (SMILES): CC(C)n1cc(-c2cnc3[nH]cc(-c4cc(N(C)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIKey: DTLPNAVIVZUHNH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.96, ALogP 5.47, HBA 7, HBD 2, PSA 101.54, QED 0.36
Compound (SMILES): CCN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1nncs1
InChIKey: NGVDOVMTTQHYBC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.49, ALogP 3.01, HBA 10, HBD 2, PSA 127.32, QED 0.45
Compound (SMILES): COCC(O)CN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: XESMZCIIVMASQD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.54, ALogP 3.15, HBA 9, HBD 3, PSA 131, QED 0.32
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CC(O)CO)c5cccc(C#N)c5)nc(N)n4)c3c2)cn1
InChIKey: VODCQGKUXBDFPS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.52, ALogP 2.37, HBA 10, HBD 4, PSA 165.79, QED 0.27
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(=O)O)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIKey: ZQSBQAMOFDFBKE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 488.94, ALogP 4.27, HBA 8, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): COC(=O)CN(c1ccc(Cl)cc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: CACJEMLJTOOMGH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.94, ALogP 3.97, HBA 9, HBD 2, PSA 127.84, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCO)c5ccc(F)cc5F)nc(N)n4)c3c2)cn1
InChIKey: YYROEKYUIWHGSU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.46, ALogP 3.41, HBA 8, HBD 3, PSA 121.77, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCO)c5ccccc5F)nc(N)n4)c3c2)cn1
InChIKey: IWVASOLYYACVQK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.47, ALogP 3.27, HBA 8, HBD 3, PSA 121.77, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N5CCOc6ccccc65)nc(N)n4)c3c2)cn1
InChIKey: VYSODGHTYHIDDJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.47, ALogP 3.53, HBA 8, HBD 2, PSA 110.77, QED 0.46
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCN5CCOCC5)c5cccc(F)c5)nc(N)n4)c3c2)cn1
InChIKey: OKDIHHJYDMOVNN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.58, ALogP 3.61, HBA 9, HBD 2, PSA 114.01, QED 0.34
Compound (SMILES): COCCN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl
InChIKey: VIHXJKNRKAYBTE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.96, ALogP 4.44, HBA 8, HBD 2, PSA 110.77, QED 0.36
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC#N)c5ccccc5)nc(N)n4)c3c2)cn1
InChIKey: GQJGAHNOKPIITD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.5, ALogP 4.05, HBA 8, HBD 2, PSA 125.33, QED 0.41
Compound (SMILES): CN(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)ncn1
InChIKey: DFNAOVWBCOXSKY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.43, ALogP 4.33, HBA 6, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCCN)c5ccccc5)nc(N)n4)c3c2)cn1
InChIKey: GCWSYAFKORBKTK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 439.53, ALogP 3.49, HBA 8, HBD 3, PSA 127.56, QED 0.35
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(N)=O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIKey: MKBVASLXGYMWKZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.51, ALogP 3.02, HBA 8, HBD 3, PSA 144.63, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3[nH]cc(-c4cc(C5(c6ccccc6F)CC5)nc(N)n4)c3c2)cn1
InChIKey: CUHXIPDONWEGGN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.47, ALogP 4.22, HBA 6, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): CC(=O)NCCCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIKey: ZCXSQDZQGBBFLV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition Assay: The compound inhibits the target protein in the enzymatic PDK1 inhibition assay.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 481.56, ALogP 3.67, HBA 8, HBD 3, PSA 130.64, QED 0.29
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)C(=O)c2ccc(F)cc2)ccc1OCCN
InChIKey: FFRHZNYHCQFSHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assays : Radioligand binding assays for human 5-HT2A receptor was conducted using the 5-HT2 agonist [125]DOI as radioligand. To define nonspecific binding, 10 μM DOI was used for all assays. For competitive binding studies, 0.5 nM [125]DOI was used and compounds were assayed over a range of 0.01 nM to 10 μM. Assays were conducted in a total volume of 200 μl in 96-well Perkin Elmer GF/C filter plates in assay buffer (50 mM Tris-HCl, pH 7.4, 0.5 mM EDTA, 5 mM MgCl2, and 10 μM pargyline). Assay incubations were performed for 60 min at room temperature and were terminated by rapid filtration under vacuum pressure of the reaction mixture over Whatman GF/C glass fiber filters presoaked in 0.5% PEI using a Brandell cell harvestor.
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 382.4, ALogP 2.39, HBA 6, HBD 2, PSA 99.24, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(NC(=O)c2ccno2)ccc1OCCN
InChIKey: ZJRLWVGNHAAAMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assays : Radioligand binding assays for human 5-HT2A receptor was conducted using the 5-HT2 agonist [125]DOI as radioligand. To define nonspecific binding, 10 μM DOI was used for all assays. For competitive binding studies, 0.5 nM [125]DOI was used and compounds were assayed over a range of 0.01 nM to 10 μM. Assays were conducted in a total volume of 200 μl in 96-well Perkin Elmer GF/C filter plates in assay buffer (50 mM Tris-HCl, pH 7.4, 0.5 mM EDTA, 5 mM MgCl2, and 10 μM pargyline). Assay incubations were performed for 60 min at room temperature and were terminated by rapid filtration under vacuum pressure of the reaction mixture over Whatman GF/C glass fiber filters presoaked in 0.5% PEI using a Brandell cell harvestor.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.34, ALogP 1.66, HBA 7, HBD 2, PSA 108.2, QED 0.71
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1OCCN
InChIKey: RJTDCESQPZRXMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assays : Radioligand binding assays for human 5-HT2A receptor was conducted using the 5-HT2 agonist [125]DOI as radioligand. To define nonspecific binding, 10 μM DOI was used for all assays. For competitive binding studies, 0.5 nM [125]DOI was used and compounds were assayed over a range of 0.01 nM to 10 μM. Assays were conducted in a total volume of 200 μl in 96-well Perkin Elmer GF/C filter plates in assay buffer (50 mM Tris-HCl, pH 7.4, 0.5 mM EDTA, 5 mM MgCl2, and 10 μM pargyline). Assay incubations were performed for 60 min at room temperature and were terminated by rapid filtration under vacuum pressure of the reaction mixture over Whatman GF/C glass fiber filters presoaked in 0.5% PEI using a Brandell cell harvestor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.83, ALogP 4.49, HBA 5, HBD 2, PSA 82.17, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)C2CCC(C(F)(F)F)CC2)ccc1OCCN
InChIKey: IYXOGPUSAMQKGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assays : Radioligand binding assays for human 5-HT2A receptor was conducted using the 5-HT2 agonist [125]DOI as radioligand. To define nonspecific binding, 10 μM DOI was used for all assays. For competitive binding studies, 0.5 nM [125]DOI was used and compounds were assayed over a range of 0.01 nM to 10 μM. Assays were conducted in a total volume of 200 μl in 96-well Perkin Elmer GF/C filter plates in assay buffer (50 mM Tris-HCl, pH 7.4, 0.5 mM EDTA, 5 mM MgCl2, and 10 μM pargyline). Assay incubations were performed for 60 min at room temperature and were terminated by rapid filtration under vacuum pressure of the reaction mixture over Whatman GF/C glass fiber filters presoaked in 0.5% PEI using a Brandell cell harvestor.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 444.89, ALogP 4.39, HBA 5, HBD 2, PSA 82.17, QED 0.69
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(NC(=O)C(=O)c2cc(Br)cs2)ccc1OCCN
InChIKey: ACVPBIAKHSWASO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assays : Radioligand binding assays for human 5-HT2A receptor was conducted using the 5-HT2 agonist [125]DOI as radioligand. To define nonspecific binding, 10 μM DOI was used for all assays. For competitive binding studies, 0.5 nM [125]DOI was used and compounds were assayed over a range of 0.01 nM to 10 μM. Assays were conducted in a total volume of 200 μl in 96-well Perkin Elmer GF/C filter plates in assay buffer (50 mM Tris-HCl, pH 7.4, 0.5 mM EDTA, 5 mM MgCl2, and 10 μM pargyline). Assay incubations were performed for 60 min at room temperature and were terminated by rapid filtration under vacuum pressure of the reaction mixture over Whatman GF/C glass fiber filters presoaked in 0.5% PEI using a Brandell cell harvestor.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.78, ALogP 3.72, HBA 7, HBD 2, PSA 99.24, QED 0.39
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)C(F)(F)F)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: FXJNQJYEWRFHCH-SSWODZADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 559.85, ALogP 6.11, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): N#Cc1ccc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)cc1
InChIKey: LAAMLAXDYTXZKI-LEFASQKVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 592.97, ALogP 6.46, HBA 4, HBD 1, PSA 65.36, QED 0.36
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccnc(F)c1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: SPLGKYRHYYLJLJ-OCYUSGCXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 570.48, ALogP 5.61, HBA 4, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): O=C(NC(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccccc1F
InChIKey: PLVLBDZMRYQTDG-IEUSDUHPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds of formula I against PrCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PrCP inhibitor test compounds. Recombinant human and mouse PrCP enzymes from CHO or HEK expression systems (with comparable results for HEK enzymes) were prepared in-house and used in the assay. The assay was run on a Perkin Elmer Envision 2103 plate reader using a 320 nm excitation filter and a 405 emission filter. The assay was performed using a Hamilton Star liquid handling workstation. The assay employed the internally quenched fluorescent substrate (1S)-1-carboxy-5-[(2,4-dinitrophenyl)amino]pentyl N-[(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]-L-alanyl-L-prolinate prepared in house.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.58, ALogP 5.59, HBA 3, HBD 1, PSA 41.57, QED 0.47