lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 3550 nM (pChEMBL 5.449999809265137)
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 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 = 2600 nM (pChEMBL 5.579999923706055)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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 = 2150 nM (pChEMBL 5.670000076293945)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human myristoylated PI3Kdelta 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 = 246 nM (pChEMBL 6.610000133514404)
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 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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.56, ALogP 2.19, HBA 8, HBD 1, PSA 92.71, QED 0.74
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 < 10000 nM (pChEMBL 5)
Descriptors: MW 498.05, ALogP 4.4, HBA 5, HBD 2, PSA 80.32, QED 0.45
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
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/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 = 3398 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.88, ALogP 3.26, HBA 7, HBD 0, PSA 96.93, QED 0.64
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 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 = 6490 nM (pChEMBL 5.190000057220459)
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 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 = 3580 nM (pChEMBL 5.449999809265137)
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 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 = 3110 nM (pChEMBL 5.510000228881836)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in IgM stimulated human Raji cells incubated for 10 mins by AlphaLISA assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
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 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 = 3990 nM (pChEMBL 5.400000095367432)
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 delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti-IgM stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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 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 = 6190 nM (pChEMBL 5.210000038146973)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
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 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.61, ALogP 2.76, HBA 7, HBD 3, PSA 120.86, QED 0.31
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), 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 = 3837 nM (pChEMBL 5.420000076293945)
Descriptors: MW 422.88, ALogP 3.26, HBA 7, HBD 0, PSA 96.93, QED 0.64
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 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 = 6790 nM (pChEMBL 5.170000076293945)
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 recombinant human myristoylated PI3Kdelta 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 = 37 nM (pChEMBL 7.429999828338623)
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 recombinant human myristoylated PI3Kdelta 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 = 131 nM (pChEMBL 6.880000114440918)
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 alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of PI3Kalpha in IGF-1 stimulated mouse C2C12 cells incubated for 10 mins by AlphaLISA assay
Measurement: IC50 = 19628.2 nM (pChEMBL 4.710000038146973)
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 recombinant human myristoylated PI3Kdelta 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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.53, ALogP 2.9, HBA 8, HBD 1, PSA 92.71, QED 0.66
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 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 = 9870 nM (pChEMBL 5.010000228881836)
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 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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 498.61, ALogP 2.76, HBA 7, HBD 3, PSA 120.86, QED 0.31
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 recombinant human myristoylated PI3Kdelta 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 = 143 nM (pChEMBL 6.840000152587891)
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), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti-IgM stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of [33P]ATP by Scintillation proximity assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
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 in LPA stimulated human PC-3 cells incubated for 10 mins by AlphaLISA assay
Measurement: IC50 = 2683.7 nM (pChEMBL 5.570000171661377)
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), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti-IgM stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.53, ALogP 2.9, HBA 8, HBD 1, PSA 92.71, QED 0.66
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human myristoylated PI3Kdelta 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 = 358 nM (pChEMBL 6.449999809265137)
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 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.61, ALogP 2.76, HBA 7, HBD 3, PSA 120.86, QED 0.31
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), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti-IgM stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 453.54, ALogP 2.16, HBA 8, HBD 0, PSA 89.91, QED 0.68
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 in presence of [33P]ATP by Scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a stimulated mouse RAW264.7 cells incubated for 10 mins by AlphaLisa assay
Measurement: IC50 = 4037.4 nM (pChEMBL 5.389999866485596)
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
InChIKey: RUSHNOUBJBSFQX-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti-IgM stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 452.56, ALogP 2.19, HBA 8, HBD 1, PSA 92.71, QED 0.74
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in a final volume of 50 μl per well of a half area COSTAR, 96 well plate. The final concentrations of ATP and phosphatidyl inositol in the assay are 5 μM and 6 μg/mL, respectively. The reaction is started by the addition of PI3 kinase, e.g. PI3 kinase δ. Refer to the patent for more info.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 30 mins by KinaseGlo assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 phosphatidyl inositol as substrate measured after 30 mins by Alexa Fluor647-labelled ADP tracer based TR-FRET assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 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 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human myristoylated PI3Kdelta 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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in anti-IgM stimulated CD86 expression pretreated for 1 hr followed by anti-IgM stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in mouse B cells assessed as reduction in anti-IgM-induced cell proliferation measured last 16 hrs of 88 hrs incubation by [3H]thymidine incorporation assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as reduction in anti-IgM-induced AKT phosphorylation at ser473 residue pretreated for 1.5 hrs followed by anti-IgM stimulation after 20 mins by flow cytometric analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in 90% human whole blood assessed as reduction in anti-IgM/IL4 stimulated CD86 expression pretreated for 1 hr followed by anti-IgM/IL4 stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in 90% human whole blood assessed as reduction in anti-IgM/IL4 stimulated CD69 expression pretreated for 1 hr followed by anti-IgM/IL4 stimulation after 24 hrs by flow cytometric analysis
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human PBMC assessed as reduction in cell proliferation by measuring [3H]thymidine incorporation measured last 16 hrs of 4 days incubation by beta counting based mixed lymphocyte reaction assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-CD3 stimulated human PBMC assessed as reduction in cell proliferation by measuring [3H]thymidine incorporation pretreated for 1 hr followed by anti-CD3 addition measured last 16 hrs of 56 hrs incubation by beta counting method
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-CD3/CD28 stimulated human PBMC derived CD4-positive T cells assessed as reduction in T cell differentiation to Th2 cells by measuring IL-13 level after 72 hrs by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-CD3/CD28 stimulated human PBMC derived CD4-positive T cells assessed as reduction in T cell differentiation to Th17 cells by measuring IL-17A level after 72 hrs by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in anti-CD3/CD28 stimulated human PBMC derived CD4-positive T cells assessed as reduction in cell proliferation by measuring [3H]thymidine incorporation by beta counting method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in mouse spleen cells assessed as reduction in cell proliferation by measuring [3H]thymidine incorporation by beta counting based mixed lymphocyte reaction assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in anti-CD3/CD28 stimulated mouse CD4-positive T cells assessed as reduction in T cell differentiation to Th2 cells by measuring IL-13 level after 72 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in anti-CD3/CD28 stimulated mouse CD4-positive T cells assessed as reduction in T cell differentiation to Th17 cells by measuring IL-17A level after 72 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 in human U937 cells assessed as reduction in MIP-1 alpha stimulated ATK phosphorylation at ser473 residue pretreated for 30 mins followed by MIP-1 alpha addition measured after 3 mins by fluorescence assay
Measurement: IC50 > 7400 nM (pChEMBL 5.13100004196167)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C57/Bl6 mouse BMMC assessed as reduction in adenosine stimulated ATK phosphorylation at ser473 residue pretreated for 30 mins followed by adenosine addition measured after 3 minutes
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 30 mins by KinaseGlo assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 30 mins by KinaseGlo assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) using 4EBP1 as substrate by TR-FRET assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using peptide substrate assessed as reduction in incorporation of radioactive 33p into substrate by liquid scintillation counting method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Inhibition of p53 in human HCT116 cells assessed as reduction in nutlin-induced p53 transcriptional response by FRET assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B (unknown origin) by calcium flux assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Affinity Phenotypic Cellular interaction: (Inhibition of p-AKT(Ser473) formation (AlphaScreenxc2xae SureFirexc2xae assay, Rat-1 cells)) EUB0000877a PIK3CD
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Affinity Biochemical interaction: (Adaptatm TR-FRET assay) EUB0000877a PIK3CD
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Selectivity interaction (Serotonin 5HT1A Calcium flux assay, agonist and antagonist mode ) EUB0000877a HTR1A
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Selectivity interaction (Serotonin 5HT2A Calcium flux assay, agonist and antagonist mode ) EUB0000877a HTR2A
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (Serotonin 5HT2B Calcium flux assay, agonist mode ) EUB0000877a HTR2B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (Serotonin 5HT2B Calcium flux assay, antagonist mode ) EUB0000877a HTR2B
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Selectivity interaction (Muscarinic M1 receptor assay, human recombinant ) EUB0000877a CHRM1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Selectivity interaction (Muscarinic M2 Calcium flux assay, agonist and antagonist mode ) EUB0000877a CHRM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Selectivity interaction (Muscarinic M3 receptor assay, human recombinant ) EUB0000877a CHRM3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
InChIKey: MWKYMZXCGYXLPL-ZDUSSCGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Selectivity interaction (Adenosine 1 receptor binding assay, human recombinant) EUB0000877a ADORA1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.75