lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ncnc(N2CCC3(CCN(C(C)=O)CC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: RARHWGGSGUAGHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.55, ALogP 2.64, HBA 6, HBD 1, PSA 88.24, QED 0.75
Compound (SMILES): CCc1ncnc(N2CCC3(CCN(C(=O)COC)CC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: KAJGKOFMWYXFEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.57, ALogP 2.27, HBA 7, HBD 1, PSA 97.47, QED 0.72
Compound (SMILES): CCc1ncnc(N2CCC3(CCN(C(=O)NC)CC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: LSJKQIPGKZRRMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.56, ALogP 2.44, HBA 6, HBD 2, PSA 100.27, QED 0.71
Compound (SMILES): CCc1ncnc(N2CCCCC2)c1C#Cc1ccc(NC)nc1
InChIKey: AIZZNZJPGXQXCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 321.43, ALogP 2.87, HBA 5, HBD 1, PSA 53.94, QED 0.88
Compound (SMILES): CCc1ncnc(N2CCc3ncccc3C2)c1C#Cc1ccc(N)nc1
InChIKey: SBHMUNASWLFQER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.43, ALogP 2.37, HBA 6, HBD 1, PSA 80.82, QED 0.71
Compound (SMILES): CCc1ncnc(N2CCC3(CCCCC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: LRXWXPNNYUTVJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.52, ALogP 3.97, HBA 5, HBD 1, PSA 67.93, QED 0.8
Compound (SMILES): CCc1ncnc(N2CCNC(=O)C2)c1C#Cc1ccc(N)nc1
InChIKey: XYWIUQVUFUQXHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.37, ALogP 0.35, HBA 6, HBD 2, PSA 97.03, QED 0.77
Compound (SMILES): CCc1ncnc(N2CCN(C(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIKey: WQOKUICYKHMDQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 350.47, ALogP 1.95, HBA 6, HBD 1, PSA 71.17, QED 0.85
Compound (SMILES): CCc1ncnc(N2CCC3(CC2)COC3)c1C#Cc1ccc(N)nc1
InChIKey: QNIWKMMGDVFCEO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 349.44, ALogP 2.03, HBA 6, HBD 1, PSA 77.16, QED 0.84
Compound (SMILES): CCc1ncnc(N2CCn3c(COC)nnc3C2)c1C#Cc1ccc(N)nc1
InChIKey: JVYJHDXPXXOPEW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 390.45, ALogP 1.17, HBA 9, HBD 1, PSA 107.87, QED 0.66
Compound (SMILES): CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: FDQIWFKPMBDPQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 421.55, ALogP 0.87, HBA 8, HBD 1, PSA 83.64, QED 0.71
Compound (SMILES): CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: WTFBJKSOBKLYMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.55, ALogP 1.63, HBA 7, HBD 1, PSA 74.41, QED 0.78
Compound (SMILES): CCc1ncnc(N2CCc3ncncc3C2)c1C#Cc1ccc(N)nc1
InChIKey: MUHJYVCZSTWFQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.42, ALogP 1.77, HBA 7, HBD 1, PSA 93.71, QED 0.7
Compound (SMILES): CCc1ncnc(N2CCN(C3CCOCC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: ZYGBEBBHEJYGFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.51, ALogP 1.72, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): CCc1ncnc(N2CCN(C)C(=O)C2)c1C#Cc1ccc(N)nc1
InChIKey: FTHLQOXYJKMIAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.4, ALogP 0.69, HBA 6, HBD 1, PSA 88.24, QED 0.81
Compound (SMILES): CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: DJPKYTGQWOHRFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.55, ALogP 0.09, HBA 8, HBD 2, PSA 117.34, QED 0.62
Compound (SMILES): CCc1ncnc(N2CCN(CCCS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: XRYDURZFHOWGKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.56, ALogP 0.97, HBA 8, HBD 1, PSA 105.31, QED 0.68
Compound (SMILES): CCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: CWFJQOHOLZZJBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.51, ALogP 0.99, HBA 7, HBD 1, PSA 100.71, QED 0.72
Compound (SMILES): CCc1ncnc(N2CCc3ccccc3C2)c1C#Cc1ccc(N)nc1
InChIKey: JFRIFNBQTNFUGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 355.45, ALogP 2.98, HBA 5, HBD 1, PSA 67.93, QED 0.72
Compound (SMILES): CCc1ncnc(N2CCc3cc(OC)c(OC)cc3C2)c1C#Cc1ccc(N)nc1
InChIKey: XWUCMYDWFRNEDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 415.5, ALogP 3, HBA 7, HBD 1, PSA 86.39, QED 0.66
Compound (SMILES): CCc1ncnc(N2CCN(c3ccccc3C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1
InChIKey: VPXCBGUGYBHJBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 1861 nM (pChEMBL 5.730000019073486)
Descriptors: MW 452.48, ALogP 3.76, HBA 6, HBD 1, PSA 71.17, QED 0.61
Compound (SMILES): CCc1ncnc(N2CCN(CC(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIKey: WLMQBKKPSKWJEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.47, ALogP 0.92, HBA 7, HBD 2, PSA 91.4, QED 0.78
Compound (SMILES): CCc1ncnc(N2CCN(c3ccccn3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: XAWLALAXHIWREN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.48, ALogP 2.14, HBA 7, HBD 1, PSA 84.06, QED 0.69
Compound (SMILES): CCc1ncnc(N2CCN(c3ccncc3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: ONWRELJMERKPJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.48, ALogP 2.14, HBA 7, HBD 1, PSA 84.06, QED 0.69
Compound (SMILES): CCc1ncnc(N2CCN(c3cccnc3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: FMMHTHGVCPVVSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.48, ALogP 2.14, HBA 7, HBD 1, PSA 84.06, QED 0.69
Compound (SMILES): CCc1ncnc(N2CCN(c3ccccc3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: LSSOSVJQFVQSLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 384.49, ALogP 2.74, HBA 6, HBD 1, PSA 71.17, QED 0.7
Compound (SMILES): CCc1ncnc(N2CCN(c3ncccn3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: QWDXAFVTKOFJGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.46, ALogP 1.53, HBA 8, HBD 1, PSA 96.95, QED 0.68
Compound (SMILES): CCc1ncnc(N2CCN(C3COC3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: RTEFJTHGGUCFSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 364.45, ALogP 0.94, HBA 7, HBD 1, PSA 80.4, QED 0.81
Compound (SMILES): CCc1ncnc(N2CCc3c(ncnc3N3CCOCC3)C2)c1C#Cc1ccc(N)nc1
InChIKey: GKLCDBQCDPTUAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 442.53, ALogP 1.61, HBA 9, HBD 1, PSA 106.18, QED 0.61
Compound (SMILES): CCc1ncnc(N2CCN(Cc3nc(C)c(C)o3)CC2)c1C#Cc1ccc(N)nc1
InChIKey: OTQGKNLNXCOEIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 417.52, ALogP 2.34, HBA 8, HBD 1, PSA 97.2, QED 0.65
Compound (SMILES): CSc1nn2c(C)c(Cl)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: DHFAWLNPFRZHPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 367.88, ALogP 3.55, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)c(Br)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: GOKSSJMCRQWXSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.33, ALogP 3.66, HBA 6, HBD 0, PSA 64.33, QED 0.61
Compound (SMILES): CSc1nn2c(C)c(Oc3ccccc3)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: WKLWXXDFLFZUTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.54, ALogP 4.69, HBA 7, HBD 0, PSA 73.56, QED 0.43
Compound (SMILES): CSc1nn2ccc(C)nc2c1S(=O)(=O)c1ccc(F)cc1
InChIKey: CKOVTZLSHMUOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.4, ALogP 2.73, HBA 6, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): COc1cc(-c2cccnc2)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn12
InChIKey: PEWROHMGLOMWMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.5, ALogP 3.35, HBA 8, HBD 0, PSA 86.45, QED 0.46
Compound (SMILES): CNc1nn2c(OC)cc(-c3cccnc3)nc2c1S(=O)(=O)c1ccccc1
InChIKey: RQGZCEUPKJEOAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Assay: Screening of the disclosed compounds for their potential ability to interact with serotonin 5-HT6 receptors was carried out by method of radioligand binding. For this purpose membrane species were prepared from expressing recombinant human 5-HT6 receptors HeLa cells by means of their homogenization in glass homogenizer with subsequent separation of plasmatic membranes from cell nucli, mitochondria's and cell wreckages by differential centrifugation. Determination of tested compounds binding to 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 395.44, ALogP 2.67, HBA 8, HBD 1, PSA 98.48, QED 0.55
Compound (SMILES): O=C1CC(=O)N([C@H]2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c2ccccc2N1
InChIKey: DXQIPZCTGFEJOY-AERCQKQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 409.57, ALogP 4.86, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): COC(=O)C1(N2CCC(N3C(=O)CC(=O)Nc4ccc(F)cc43)CC2)CCCCCCC1
InChIKey: VUXOSNCVQLRPSP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: μ-Opioid Receptor Binding Assays: μ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 h at about 25° C.
Measurement: Ki = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 445.54, ALogP 3.62, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C=CSC(N)=N1
InChIKey: PRRHDZGJWFVLLQ-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 376.84, ALogP 3.92, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C=CSC(N)=N1
InChIKey: IFZDIAKAFRXVOQ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing wild type betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 401.85, ALogP 3.79, HBA 6, HBD 2, PSA 104.16, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C=CSC(N)=N1
InChIKey: ILCHBMXUEANZSX-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21 (DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu fluorogenic peptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 360.39, ALogP 3.4, HBA 5, HBD 2, PSA 80.37, QED 0.88
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)cc2O1
InChIKey: DBKPUTHSJOYCRT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Biological Assay: The in vitro assay to identify DGAT1 inhibitors uses human DGAT1 enzyme expressed in Sf9 insect cells prepared as microsomes. The reaction was initiated by the addition of the combined substrates 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA and incubated with test compounds and microsomal membranes for 2 hours at room temperature. The assay was stopped by adding 0.5 mg wheat germ agglutinin beads in assay buffer with 1% Brij-35 and 1% 3-cholamidopropyldimethyl-ammonio-1-propane sulfonate. Plates were sealed with TopSeal and incubated for 18 hours to allow the radioactive triglyceride product to come into proximity with the bead.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 501.58, ALogP 5.98, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)n2)COCC(N)=N1
InChIKey: WQUQHUCOJVZXJC-INIZCTEOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 390.24, ALogP 2.09, HBA 6, HBD 2, PSA 102.49, QED 0.84
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccc(Br)cn3)n2)COCC(N)=N1
InChIKey: WQUQHUCOJVZXJC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-1 activity as a function of the test compound concentration.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.24, ALogP 2.09, HBA 6, HBD 2, PSA 102.49, QED 0.84
Compound (SMILES): NC1=NC(CF)(c2cccc(NC(=O)c3ccc(Cl)cn3)n2)COC1
InChIKey: CDJHOYHFBRGWII-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.78, ALogP 1.93, HBA 6, HBD 2, PSA 102.49, QED 0.86
Compound (SMILES): NC1=NC(CF)(c2cccc(NC(=O)c3ccc(Br)cn3)n2)COC1
InChIKey: HBAGGGIQIJILPN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 408.23, ALogP 2.04, HBA 6, HBD 2, PSA 102.49, QED 0.81
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1cccc(C2(CF)COCC(N)=N2)n1
InChIKey: DQUIQKUFQPXKNE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.37, ALogP 1.46, HBA 7, HBD 2, PSA 126.28, QED 0.84
Compound (SMILES): NC(=S)c1ccc(C(=O)Nc2cccc(C3(CF)COCC(N)=N3)n2)nc1
InChIKey: RWYPCDYBONWERI-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.43, ALogP 0.92, HBA 7, HBD 3, PSA 128.51, QED 0.65
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1cccc([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1
InChIKey: HONUCNWSWWNZSP-RBUKOAKNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.41, ALogP 2.83, HBA 7, HBD 2, PSA 126.28, QED 0.77
Compound (SMILES): C[C@]1(c2cccc(NC(=O)c3ccc(C#N)cn3)n2)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: QSCBNUCKFXAIJL-QZTJIDSGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 2.52, HBA 7, HBD 2, PSA 126.28, QED 0.79
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(C#N)cn3)n2)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: QSCBNUCKFXAIJL-ZWKOTPCHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 2.52, HBA 7, HBD 2, PSA 126.28, QED 0.79
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1
InChIKey: MTNQDQUYJFDVLS-RTBURBONSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.4, ALogP 2.97, HBA 7, HBD 2, PSA 126.28, QED 0.69
Compound (SMILES): NC1=NC(CF)(c2ccnc(NC(=O)c3ccc(Cl)cn3)c2)COC1
InChIKey: GPJQSUWRIBDPMP-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated with the test compound at various concentrations for 1 hour at room temperature in 10 to 100 mM acetate buffer, pH 4.5, containing 0.1% CHAPS. Synthetic fluorescence-quenched peptide substrate, derived from the sequence of APP and containing a suitable fluorophore-quencher pair, is added to a final concentration of 1 to 5 μM, and the increase in fluorescence is recorded at a suitable excitation/emission wavelength in a microplate spectro-fluorimeter for 5 to 30 minutes in 1-minute intervals. IC50 values are calculated from percentage of inhibition of BACE-2 activity as a function of the test compound concentration.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 363.78, ALogP 1.93, HBA 6, HBD 2, PSA 102.49, QED 0.86