lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2
InChIKey: VLSSMLSPCKXABU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): COCCN1CC(=O)Nc2ncc(-c3ccc(C(C)(C)O)nc3)nc21
InChIKey: NJPJPESOUGQOMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 343.39, ALogP 1.17, HBA 7, HBD 2, PSA 100.47, QED 0.84
Compound (SMILES): COCCN1C(=O)CNc2ncc(-c3ccc(C(C)(C)O)nc3)nc21
InChIKey: XSQAJVDTZWOBMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.39, ALogP 1.17, HBA 7, HBD 2, PSA 100.47, QED 0.84
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(C2CCOCC2)CC(=O)N3)cn1
InChIKey: IBHHJGZOOHWZKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 369.43, ALogP 1.7, HBA 7, HBD 2, PSA 100.47, QED 0.85
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(C2CCOCC2)C(=O)CN3)cn1
InChIKey: IHCVPLCAIWFKAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 369.43, ALogP 1.7, HBA 7, HBD 2, PSA 100.47, QED 0.85
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)C(=O)CN3)cn1
InChIKey: HDJQPSZZAWLLJX-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCCCC2)CC(=O)N3)cn1
InChIKey: QKLRYTKMUYKEAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 381.48, ALogP 3.1, HBA 6, HBD 2, PSA 91.24, QED 0.85
Compound (SMILES): CO[C@H]1CC[C@@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: NPBANVRWVVVQJV-FZNQNYSPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@@H](CN2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: KXDXRGGNJRTDPF-FZNQNYSPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: NPBANVRWVVVQJV-KOMQPUFPSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: KXDXRGGNJRTDPF-KOMQPUFPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N([C@H]2CC[C@@H](O)CC2)C(=O)CN3)cn1
InChIKey: KTLFTPMXQQIXMP-OKILXGFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 383.45, ALogP 1.83, HBA 7, HBD 3, PSA 111.47, QED 0.74
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N([C@H]2CC[C@H](O)CC2)C(=O)CN3)cn1
InChIKey: KTLFTPMXQQIXMP-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.45, ALogP 1.83, HBA 7, HBD 3, PSA 111.47, QED 0.74
Compound (SMILES): CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-GASCZTMLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CCC4CCOCC4)c3n2)cn1
InChIKey: ONDJQRZDLSDOJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) using GST-p70S6 as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.45, ALogP 2.23, HBA 7, HBD 2, PSA 105.92, QED 0.7
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12
InChIKey: ULTNQKUXFQRXIO-DAYZJRKYSA-O
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP (1 to 317 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 610.62, ALogP 6.29, HBA 6, HBD 2, PSA 102.7, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IWNLDQPKTBRWAF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor expressed in CHO cell membranes by scintillation counting analysis
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.95, ALogP 4.32, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)N1C[C@@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]2C1
InChIKey: KQRJYENNYTUWHU-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.96, ALogP 4.18, HBA 6, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(Cl)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: HVCAOBUVVPALEM-OKILXGFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 443.96, ALogP 4.18, HBA 6, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(C)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: LYNLZOHBLSXUEN-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.54, ALogP 3.83, HBA 6, HBD 0, PSA 54.9, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(OC)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: FEDLNEZQLONHHF-GASCZTMLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.54, ALogP 3.53, HBA 7, HBD 0, PSA 64.13, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(F)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: IMWGXUWFWGKBGX-OKILXGFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.5, ALogP 3.66, HBA 6, HBD 0, PSA 54.9, QED 0.64
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2C1
InChIKey: KMRQOILICWFMTR-BGYRXZFFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.56, ALogP 5.17, HBA 4, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nc4ccc(F)cc4s3)C[C@@H]2C1
InChIKey: ZLARBYBURWCJMD-KDURUIRLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.55, ALogP 5.31, HBA 4, HBD 0, PSA 36.44, QED 0.43
Compound (SMILES): O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nc4ccc(F)cc4s3)C[C@@H]2C1
InChIKey: XYTIODGLHMARHP-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.58, ALogP 5.37, HBA 5, HBD 0, PSA 36.44, QED 0.42
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1
InChIKey: PZYASAYVVAMJRX-PSWAGMNNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.55, ALogP 5.02, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIKey: XCFOXTRGQAEXQS-OYRHEFFESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 420.52, ALogP 4.51, HBA 4, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): Cc1ccnc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ccccc4)C[C@H]3C2)n1
InChIKey: FWWNHEYEKVWHKE-BGYRXZFFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 3.66, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): O=C(c1ccccc1-n1cccn1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIKey: YRKJMIKRCCBMEB-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 3.02, HBA 6, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIKey: FRDFTQRXBJJJEU-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426.55, ALogP 4.57, HBA 5, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIKey: LZTSTMNHWRCGAK-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.54, ALogP 4.03, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)ccc5ccccc45)C[C@H]3C2)n1
InChIKey: GHWSJSKICINIOU-BGYRXZFFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.5, ALogP 3.76, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): COc1ccnc(N2C[C@H]3CN(C(=O)c4c(C)ccc5ccccc45)C[C@H]3C2)n1
InChIKey: YSPJHPRRYBJEGJ-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.47, ALogP 3.16, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccc(F)c4)C[C@H]3C2)n1
InChIKey: SJLACDBRLFYAGQ-BGYRXZFFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.5, ALogP 4.11, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N1C[C@@H]2CN(c3nc(C)cc(C)n3)C[C@@H]2C1
InChIKey: KNADVTKHMNYCNZ-BGYRXZFFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.53, ALogP 3.85, HBA 5, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIKey: BHCSNOBCPPLBRX-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.54, ALogP 3.43, HBA 7, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LCDKKZMNYHMDCH-CALCHBBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 1.88, HBA 7, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1
InChIKey: RQCIXSIWGGVIAE-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1
InChIKey: ILQWQOBQPYXUMR-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: OANNWSODDZUOAK-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn[nH]4)C[C@H]3C2)n1
InChIKey: NYDBXNHNMPHNGA-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 2.09, HBA 6, HBD 1, PSA 90.9, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(C)c4-n4nccn4)C[C@H]3C2)n1
InChIKey: IBNJJEAPMUOSMF-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1
InChIKey: FQZSBTFKYQODDS-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)cccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LZBCUAJVFRLZRO-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1
InChIKey: JEGXPQYWMVONEI-CALCHBBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 419.49, ALogP 1.89, HBA 8, HBD 0, PSA 89.27, QED 0.64
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(Cl)ccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: GEMAIVSIEYUQIM-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Binding affinity to rat OX2 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.91, ALogP 2.54, HBA 7, HBD 0, PSA 80.04, QED 0.64
Compound (SMILES): Cn1cc(-c2cccc3c(N)c(C(N)=O)nnc23)cn1
InChIKey: HSXDRRLHDNVHTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 268.28, ALogP 0.71, HBA 6, HBD 2, PSA 112.71, QED 0.71
Compound (SMILES): Cc1ccncc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: YHEHDRMGAHEUOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 279.3, ALogP 1.68, HBA 5, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1nnc2c(-c3ccc4cc[nH]c4c3)cccc2c1N
InChIKey: ZMBVWACXERYUKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 303.32, ALogP 2.46, HBA 4, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): NC(=O)c1nnc2c(-c3ccc4cn[nH]c4c3)cccc2c1N
InChIKey: OPQNPPRJLLADTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.31, ALogP 1.85, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of human recombinant TNK2 by LanthaScreen Binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): O=c1c2cn[nH]c2c2ncc(-c3cccnc3Cl)cc2n1CC(F)(F)F
InChIKey: KYLMLANZPDZFLZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of human METAP2 using Met-Pro-Arg-pNa substrate by para-nitroanilide chromophore release detection assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.73, ALogP 3.55, HBA 5, HBD 1, PSA 76.46, QED 0.54
Compound (SMILES): O=c1c2cn[nH]c2c2ncc(-c3cccnc3)cc2n1CC(F)(F)F
InChIKey: GQZKTDKWPYTAJL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Enzyme Assay: For the enzymatic test, human MetAP2 protein was obtained from a culture supernatant of insect cells (sf9) infected with MetAP2 recombinant baculovirus.Before performing the experiment, dialysis of the MetAP2 supernatant was performed over 24 hours at 4° C. in a buffer (10 mM Hepes, 100 mM KCl, 10% glycerol, pH 7.4) in the presence of EDTA (1 mM) over the first 12 hours.The dialysis supernatant was recovered and manganese, used as cofactor, was added to a final concentration of 300 μM.The enzymatic test is a two steps procedure.In a first step, it consists in placing in contact the compound according to the invention, the dialysed MetAP2 protein and the substrate (Met-Pro-Arg-pNa peptide synthesized by Neosystem), the N-terminal methionine of which can be cleaved with MetAP2, and which bears at the C-terminal end a para-nitroaniline (pNa) chromophore, which can itself be released by another peptidase only when the N-terminal methionine has been cleaved beforehand.Consequently, the second step consists in reacting the peptides cleaved in the preceding step with a second peptidase in order to release the chromophore. The peptidase used in this second step is cathepsin, which comes from the TagZyme DAPase kit (Quiagen, 34366).The MetAP2 activity is proportional to the amount of para-nitroaniline released, which is measured by absorbance at 405 nm.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.28, ALogP 2.9, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CN1CCN(c2cc(-c3cc4c(cn3)c3[nH]ncc3c(=O)n4CC(F)(F)F)ccn2)CC1
InChIKey: JPNWAWNQSJRXQR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Enzyme Assay: For the enzymatic test, human MetAP2 protein was obtained from a culture supernatant of insect cells (sf9) infected with MetAP2 recombinant baculovirus.Before performing the experiment, dialysis of the MetAP2 supernatant was performed over 24 hours at 4° C. in a buffer (10 mM Hepes, 100 mM KCl, 10% glycerol, pH 7.4) in the presence of EDTA (1 mM) over the first 12 hours.The dialysis supernatant was recovered and manganese, used as cofactor, was added to a final concentration of 300 μM.The enzymatic test is a two steps procedure.In a first step, it consists in placing in contact the compound according to the invention, the dialysed MetAP2 protein and the substrate (Met-Pro-Arg-pNa peptide synthesized by Neosystem), the N-terminal methionine of which can be cleaved with MetAP2, and which bears at the C-terminal end a para-nitroaniline (pNa) chromophore, which can itself be released by another peptidase only when the N-terminal methionine has been cleaved beforehand.Consequently, the second step consists in reacting the peptides cleaved in the preceding step with a second peptidase in order to release the chromophore. The peptidase used in this second step is cathepsin, which comes from the TagZyme DAPase kit (Quiagen, 34366).The MetAP2 activity is proportional to the amount of para-nitroaniline released, which is measured by absorbance at 405 nm.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.43, ALogP 2.65, HBA 7, HBD 1, PSA 82.94, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIKey: USEFICSVVKKZGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora kinase A autophosphorylation at T288 in human HCT116 cells by immunofluorescence analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.88, ALogP 5.73, HBA 5, HBD 2, PSA 87.47, QED 0.41
Compound (SMILES): COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c2ccc(Cl)cc21
InChIKey: UQXPONWWSBAXMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora kinase B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.91, ALogP 5.74, HBA 6, HBD 2, PSA 96.7, QED 0.37
Compound (SMILES): O=C(O)CSC(=O)CNC(=O)Cc1cccs1
InChIKey: HILKCUKWDTUZKO-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.33, ALogP 0.75, HBA 5, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIKey: OCVJURWQZYDKHB-ZETCQYMHSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 287.36, ALogP 1.14, HBA 5, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIKey: LEFKJZFEUFCKPD-LBPRGKRZSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by UV spectrophotometric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.42, ALogP 1.78, HBA 5, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIKey: ZOHLMJUQNWLYCR-NSHDSACASA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 329.44, ALogP 2.17, HBA 5, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O
InChIKey: NZHCYWWTEYUPNE-JTQLQIEISA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.48, ALogP 1.87, HBA 6, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): O=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1
InChIKey: RVJAPMILGFLHBX-QMMMGPOBSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 303.36, ALogP 0.11, HBA 6, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1
InChIKey: JVFBAODSGLGAMN-AWEZNQCLSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 363.46, ALogP 2.36, HBA 5, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1
InChIKey: FMUSWNHCERYHBK-INIZCTEOSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.5, ALogP 2.84, HBA 5, HBD 3, PSA 99.26, QED 0.54
Compound (SMILES): O=C(O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1cccs1
InChIKey: IWFJUMFYBXVNHN-INIZCTEOSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.62, ALogP 2.71, HBA 7, HBD 3, PSA 112.57, QED 0.39
Compound (SMILES): O=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1
InChIKey: NYGFWYXDVDHQFT-JTQLQIEISA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to testing by Lineweaver-Burk plot analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 313.4, ALogP 1.63, HBA 5, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1
InChIKey: DHRFTZUWHODEQA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 424.46, ALogP 4.15, HBA 7, HBD 1, PSA 86.34, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1OC
InChIKey: MFLVQYMBSDNMJL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 454.49, ALogP 4.16, HBA 8, HBD 1, PSA 95.57, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(-c3ccncc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: ROUSGPTZTQXTGH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 395.43, ALogP 3.54, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): COc1cc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)ccn1
InChIKey: WFBXXYNYLVBTDR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.45, ALogP 3.55, HBA 8, HBD 1, PSA 99.23, QED 0.46
Compound (SMILES): Cc1ccc(-n2nc(-c3cccnc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: YAOODHZEPCOZQX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 395.43, ALogP 3.54, HBA 7, HBD 1, PSA 90, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C3CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: PPOCZDIVNJUVHJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 358.41, ALogP 3.35, HBA 6, HBD 1, PSA 77.11, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(C3CCCCC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: UIQIUKPOFFHGIT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.49, ALogP 4.52, HBA 6, HBD 1, PSA 77.11, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C3CCOCC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: IIWSSBLXDDQWTO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 402.46, ALogP 3.37, HBA 7, HBD 1, PSA 86.34, QED 0.57
Compound (SMILES): Cc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: GMMFOZKVLINNJR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.94, HBA 7, HBD 2, PSA 89.14, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: ARXGQULYTQITKD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.5, ALogP 3.28, HBA 7, HBD 1, PSA 80.35, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: KJFGCNMQWDYSNA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant N-terminal GST-tagged full length human IRAK4 expressed in baculovirus-infected insect Sf9 cells using 5FAM-RKRQGSVRRRVH-COOH as substrate assessed as substrate phosphorylation after 30 mins by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 443.56, ALogP 4.06, HBA 7, HBD 1, PSA 80.35, QED 0.5
Compound (SMILES): CC(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1
InChIKey: BUFHCWTZVIARBW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 3.2, HBA 7, HBD 1, PSA 97.42, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(C(N)=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: WWMWJTFIQUMVHC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 2.73, HBA 7, HBD 2, PSA 123.44, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: ZZZGNHFUKUBLNW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-XBlue cells assessed as suppression of TLR4 agonist LPS-induced activation of NF-kappaB preincubated for 1 hr followed by LPS challenge measured after 5 hrs by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.57, ALogP 2.61, HBA 8, HBD 1, PSA 114.49, QED 0.47
Compound (SMILES): Cc1cccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIKey: PNTRWESJCGOMAE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 479.57, ALogP 2.61, HBA 8, HBD 1, PSA 114.49, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccccc3)n2)CC1
InChIKey: WLXCHJXWFBSEFZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 465.54, ALogP 2.31, HBA 8, HBD 1, PSA 114.49, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIKey: SYDKQMZBHBEGBU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK-4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP). 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK-4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LH, BioSystems).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.57, ALogP 2.31, HBA 9, HBD 1, PSA 123.72, QED 0.44