lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1
InChIKey: KJTXWAGVJWMGLM-CRAIPNDOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: FLIPR Ca2+ Flux Assay: Chinese hamster ovary (CHO) cells expressing the rat orexin-1 receptor or the human orexin-2 receptor, are grown in Iscove's modified DMEM containing 2 mM L-glutamine, 0.5 g/ml G418, 1% hypoxanthine-thymidine supplement, 100 U/ml penicillin, 100 ug/ml streptomycin and 10% heat-inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into Becton-Dickinson black 384-well clear bottom sterile plates coated with poly-D-lysine. All reagents were from GIBCO-Invitrogen Corp. The seeded plates are incubated overnight at 37° C. and 5% CO2. Ala-6,12 human orexin-A as the agonist is prepared as a 1 mM stock solution in 1% bovine serum albumin (BSA) and diluted in assay buffer (HBSS containing 20 mM HEPES, 0.1% BSA and 2.5 mM probenecid, pH7.4) for use in the assay at a final concentration of 70 pM. Test compounds are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates, first in DMSO, then assay buffer. On the day of the assay, cells are washed 3 times with 100 ul assay buffer and then incubated for 60 min (37° C., 5% CO2) in 60 ul assay buffer containing 1 uM Fluo-4AM ester, 0.02% pluronic acid, and 1% BSA. The dye loading solution is then aspirated and cells are washed 3 times with 100 ul assay buffer. 30 ul of that same buffer is left in each well. Within the Fluorescent Imaging Plate Reader (FLIPR, Molecular Devices), test compounds are added to the plate in a volume of 25 ul, incubated for 5 min and finally 25 ul of agonist is added. Fluorescence is measured for each well at 1 second intervals for 5 minutes and the height of each fluorescence peak is compared to the height of the fluorescence peak induced by 70 pM Ala-6,12 orexin-A with buffer in place of antagonist.
Measurement: IC50 = 8044 nM (pChEMBL 5.090000152587891)
Descriptors: MW 417.44, ALogP 3.62, HBA 6, HBD 0, PSA 92, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1c(F)cccc1-c1ncccn1
InChIKey: PFBVYJILAFCGTI-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.44, ALogP 3.62, HBA 6, HBD 0, PSA 92, QED 0.64
Compound (SMILES): Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21
InChIKey: MAZKPYXDQCNDAZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 509.61, ALogP 5.36, HBA 8, HBD 1, PSA 89.58, QED 0.35
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)C1CC1
InChIKey: SVONVXKDHRPGFI-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.54, ALogP 3.42, HBA 5, HBD 1, PSA 61.61, QED 0.81
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-SSGKUCQKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: CCIIACYBEVIIIN-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.59, ALogP 3.13, HBA 6, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1
InChIKey: HMAKCCQMRGCRHO-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 13.25 nM (pChEMBL 7.880000114440918)
Descriptors: MW 469.03, ALogP 4.17, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCOC1
InChIKey: RBGONAOLWTWGIH-HBCBNPTOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 766.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.6, ALogP 2.63, HBA 6, HBD 1, PSA 66.93, QED 0.73
Compound (SMILES): O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YGCYKAKZEZYUMC-NJDAHSKKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 458.6, ALogP 2.01, HBA 7, HBD 1, PSA 76.16, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F
InChIKey: SUGHICCAJLONJR-WKILWMFISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.48, ALogP 2.77, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): CC#CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XDPTVFIWUAWOLA-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 396.54, ALogP 2.23, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1
InChIKey: FUAJGUYRNZZDBH-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 396.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.56, ALogP 2.81, HBA 7, HBD 1, PSA 83.73, QED 0.74
Compound (SMILES): Cc1cc2occc2c(N2CCN(CC[C@H]3CC[C@H](NC(=O)CC4CCOCC4)CC3)CC2)n1
InChIKey: KGHICJQDLKRYCB-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 468.64, ALogP 4.14, HBA 6, HBD 1, PSA 70.84, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WIVJEMFJDXIPRD-FNORWQNLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 575.6, ALogP 5.92, HBA 7, HBD 3, PSA 112.14, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ZKFZKBXDZAXEBR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 540.93, ALogP 6.04, HBA 6, HBD 3, PSA 108.9, QED 0.25
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCOC(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: KVUOCZBGBLOSHC-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 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 459.53, ALogP 3.47, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H]3CO)c(F)c2)c1C#Cc1ccc(N)nc1
InChIKey: RZQXEODCOXPKMO-SFHVURJKSA-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 = 135.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 445.5, ALogP 2.82, HBA 6, HBD 2, PSA 105.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: WEYIFXNBDAGOOV-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 = 228.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 501.03, ALogP 3.9, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(C4CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: DTQXIDCSUXJTTK-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 = 374.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 543.12, ALogP 4.93, HBA 6, HBD 1, PSA 88.24, QED 0.47
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: SEOWIRWBFJPRCY-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 = 509.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475, ALogP 3.56, HBA 6, HBD 2, PSA 97.03, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: WFKMYKMRKJBXKM-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 = 63.59 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.99, ALogP 2.94, HBA 6, HBD 1, PSA 108.06, QED 0.46
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(OC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: KYRSFLTWTKSZTD-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 = 93.52 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.98, ALogP 3.99, HBA 6, HBD 1, PSA 94.23, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(C)(O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: LSHYROXESVPSML-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 = 76.79 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.98, ALogP 3.72, HBA 6, HBD 2, PSA 105.23, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: LAIACFMZANZCBH-KRWDZBQOSA-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 = 58.28 nM (pChEMBL 7.230000019073486)
Descriptors: MW 447.93, ALogP 2.94, HBA 6, HBD 2, PSA 105.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: LAIACFMZANZCBH-QGZVFWFLSA-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 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.93, ALogP 2.94, HBA 6, HBD 2, PSA 105.23, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: UBGHRKJLOVCWTO-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 = 65.05 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.95, ALogP 3.33, HBA 6, HBD 2, PSA 105.23, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: LFIRBBMGSZJGOD-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 = 420.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 543.12, ALogP 5.22, HBA 6, HBD 1, PSA 88.24, QED 0.45
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: RDIUCBRUWWJBNS-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 = 432.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 489.02, ALogP 3.9, HBA 6, HBD 1, PSA 88.24, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: ZSTKPVNMFBRRQO-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 = 176.5 nM (pChEMBL 6.75)
Descriptors: MW 475, ALogP 3.51, HBA 6, HBD 1, PSA 88.24, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: ROQKQUMSXPXEQY-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 = 467.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 515.06, ALogP 4.44, HBA 6, HBD 1, PSA 88.24, QED 0.52
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: BXOVUYYOEDDRHM-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 = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 446.94, ALogP 2.78, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N(C)O)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: HBATYDBTFKDWAU-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 = 67.44 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.86, ALogP 3.2, HBA 6, HBD 2, PSA 105.23, QED 0.39
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCN(C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: MJTBKQARMIXXSB-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 = 405.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 475, ALogP 3.51, HBA 6, HBD 1, PSA 88.24, QED 0.58
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: WKGQOTMGNCYXIJ-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 = 208.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 524.03, ALogP 4.09, HBA 7, HBD 1, PSA 101.13, QED 0.4
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: QSZHQEONAFXDOB-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 = 65.32 nM (pChEMBL 7.179999828338623)
Descriptors: MW 461.95, ALogP 3.6, HBA 6, HBD 1, PSA 94.23, QED 0.6
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
InChIKey: VHBAXDNZLJTAHW-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.54, ALogP 2.16, HBA 8, HBD 0, PSA 89.91, QED 0.68
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: VKHGYVPRHIWYCB-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 507.51, ALogP 2.87, HBA 8, HBD 0, PSA 89.91, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: ZADGOAAFZDRNIQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 451.45, ALogP 2.85, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: PTFKBGVXOIXYQD-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 506.53, ALogP 2.9, HBA 8, HBD 1, PSA 92.71, QED 0.66
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)C1
InChIKey: CEVKJROQTHRTGX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser47 residue after 1 hr by alpha screen Surefire assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 396.5, ALogP 2.17, HBA 7, HBD 1, PSA 83.48, QED 0.83
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
InChIKey: RUSHNOUBJBSFQX-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.56, ALogP 2.19, HBA 8, HBD 1, PSA 92.71, QED 0.74
Compound (SMILES): CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIKey: HNOSPNJMFDPDBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 463.04, ALogP 4.36, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1cccnc1
InChIKey: OYIDADXRZPYNCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 498.05, ALogP 4.4, HBA 5, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)C1CCCNC1
InChIKey: ODFQJLPCXCOLLD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Radioligand Binding Assay: Radioligand binding to human GlyT1c transporter-expressing membranes was carried out as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.More specifically, [3H]-(R)-NPTS radioligand binding to human GlyT1c transporter-expressing membranes was measured in duplicate in a total volume of 200 ul in 96-well plates. To 100 ul of membrane suspension (yielding a final membrane protein concentration of 50 ug/ml) in assay buffer (120 mM NaCl, 2 mM KCl, 10 mM Hepes, 1 mM MgCl2, 1 mM CaCl2, pH 7.5) 80 ul of [3H]-(R)-NPTS (0.5 nM final) were added in assay buffer. For competition experiments 10 ul of buffer or unlabeled compound solution obtained from dilution series of test compounds in DMSO followed. An intermediate 1:10 dilution in assay buffer yielded a final DMSO concentration of 1%. Non-specific binding was determined in the presence of 10 uM Org24598 (or its racemate Org24461) for [3H]-(R)-NPTS.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 504.1, ALogP 3.7, HBA 5, HBD 3, PSA 79.46, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1
InChIKey: XYPVMSYCSIAWKF-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.61, ALogP 2.76, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCOCC3)cc2)c2ccccc2n1
InChIKey: KHOXRRQYROMPSZ-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ11
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 500.58, ALogP 1.61, HBA 8, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(Cl)cc1-n1nccn1
InChIKey: WCUGLZXLNMVHNW-RHSMWYFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 422.88, ALogP 3.26, HBA 7, HBD 0, PSA 96.93, QED 0.64
Compound (SMILES): Cn1ncc2c(-c3cccn4nc(Nc5ccc6c(c5)CCN(C(=O)OC(C)(C)C)CC6)nc34)cccc21
InChIKey: MAZKPYXDQCNDAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 16.51 nM (pChEMBL 7.78000020980835)
Descriptors: MW 509.61, ALogP 5.36, HBA 8, HBD 1, PSA 89.58, QED 0.35
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-SSGKUCQKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WIVJEMFJDXIPRD-FNORWQNLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay (KDR): Compounds may be screened for their ability to inhibit KDR using a standard coupled enzyme assay (Fox et al., Protein Sci., (1998) 7, 2249).
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 575.6, ALogP 5.92, HBA 7, HBD 3, PSA 112.14, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ZKFZKBXDZAXEBR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition Assay (c-Kit): Compounds may also be assayed as inhibitors of CKit in a manner substantially similar to the method described by Upstate (http://www.upstate.com/img/pdf/KP_Protocol—121506.pdf).
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 540.93, ALogP 6.04, HBA 6, HBD 3, PSA 108.9, QED 0.25
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
InChIKey: VHBAXDNZLJTAHW-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 453.54, ALogP 2.16, HBA 8, HBD 0, PSA 89.91, QED 0.68
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: VKHGYVPRHIWYCB-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 507.51, ALogP 2.87, HBA 8, HBD 0, PSA 89.91, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: ZADGOAAFZDRNIQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.45, ALogP 2.85, HBA 7, HBD 0, PSA 80.68, QED 0.69
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIKey: PTFKBGVXOIXYQD-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.53, ALogP 2.9, HBA 8, HBD 1, PSA 92.71, QED 0.66
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)C1
InChIKey: CEVKJROQTHRTGX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human myristoylated PI3Kbeta catalytic domain expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser47 residue after 1 hr by alpha screen Surefire assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.5, ALogP 2.17, HBA 7, HBD 1, PSA 83.48, QED 0.83
Compound (SMILES): COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
InChIKey: RUSHNOUBJBSFQX-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.56, ALogP 2.19, HBA 8, HBD 1, PSA 92.71, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1
InChIKey: XYPVMSYCSIAWKF-DEOSSOPVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 2.76, HBA 7, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCOCC3)cc2)c2ccccc2n1
InChIKey: KHOXRRQYROMPSZ-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 1.61, HBA 8, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(Cl)cc1-n1nccn1
InChIKey: WCUGLZXLNMVHNW-RHSMWYFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: The inhibition constant (Ki) is determined using a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430).
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.88, ALogP 3.26, HBA 7, HBD 0, PSA 96.93, QED 0.64
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-SSGKUCQKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(NC(=O)CCl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ZKFZKBXDZAXEBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay (KDR): Compounds may be screened for their ability to inhibit KDR using a standard coupled enzyme assay (Fox et al., Protein Sci., (1998) 7, 2249).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.93, ALogP 6.04, HBA 6, HBD 3, PSA 108.9, QED 0.25
Compound (SMILES): COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
InChIKey: VHBAXDNZLJTAHW-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.54, ALogP 2.16, HBA 8, HBD 0, PSA 89.91, QED 0.68