lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cccnc54)c3CO)ncc2c1
InChIKey: UFDXCTCOLGLNTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition Assay: Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here are final assay concentrations: 10-100 μM compounds in DMSO (Burdick and Jackson), 5-10 nM Btk enzyme (His-tagged, full-length), 30 μM peptide substrate (Biotin-Aca-AAAEEIYGEI-NH2), 100 μM ATP (Sigma), 8 mM imidazole (Sigma, pH 7.2), 8 mM glycerol-2-phosphate (Sigma), 200 μM EGTA (Roche Diagnostics), 1 mM MnCl2 (Sigma), 20 mM MgCl2 (Sigma), 0.1 mg/ml BSA (Sigma), 2 mM DTT (Sigma), 1 μCi 33P ATP (Amersham), 20% streptavidin sepharose beads (Amersham), 50 mM EDTA (Gibco), 2 M NaCl (Gibco), 2 M NaCl w/1% phosphoric acid (Gibco), microscint-20 (Perkin Elmer).
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 485.52, ALogP 3.75, HBA 7, HBD 2, PSA 116.03, QED 0.4
Compound (SMILES): Cc1nc(N)nc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: CHAHQARTCZSLIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 549.06, ALogP 2.23, HBA 11, HBD 3, PSA 164.38, QED 0.35
Compound (SMILES): Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: ZTTNCSHFSRNEAI-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.02, ALogP 2.38, HBA 11, HBD 3, PSA 161.14, QED 0.39
Compound (SMILES): Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: ZTTNCSHFSRNEAI-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.02, ALogP 2.38, HBA 11, HBD 3, PSA 161.14, QED 0.39
Compound (SMILES): Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: CHAHQARTCZSLIR-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.06, ALogP 2.23, HBA 11, HBD 3, PSA 164.38, QED 0.35
Compound (SMILES): Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: CHAHQARTCZSLIR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.06, ALogP 2.23, HBA 11, HBD 3, PSA 164.38, QED 0.35
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: KMZFCMREUKKFCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.91, ALogP 2.44, HBA 8, HBD 3, PSA 139.02, QED 0.5
Compound (SMILES): COCCOc1cnc(Nc2cnc(C)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: LGZVEVBGWPNCIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 460.52, ALogP 1.67, HBA 11, HBD 3, PSA 167.13, QED 0.4
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(C)c(NS(C)(=O)=O)c2)n1
InChIKey: SMFABTNYZYNSJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.44, ALogP 1.64, HBA 9, HBD 3, PSA 148.67, QED 0.59
Compound (SMILES): Cc1nc(N)cc(-c2cc(C(C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: ROAUQXKGSRMILT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.07, ALogP 2.83, HBA 10, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): C=Cc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2cc(N)nc(C)n2)c1
InChIKey: ZGIYRGAKJIXXDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 431.91, ALogP 3.24, HBA 8, HBD 3, PSA 135.78, QED 0.51
Compound (SMILES): Cc1nc(N)cc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: ROAUQXKGSRMILT-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.07, ALogP 2.83, HBA 10, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): Cc1nc(N)cc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: ROAUQXKGSRMILT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.07, ALogP 2.83, HBA 10, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): COc1ncc(Nc2ncc(CN3CCN4C(CCS4(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: LREVAOQQZNSHCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.58, ALogP 1.33, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): Cc1nc(-c2cc(Cc3ccc(S(C)(=O)=O)cc3)cnc2Nc2ccc(N)nc2)c2nc[nH]c2n1
InChIKey: QMCVXAYOLMUJCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.56, ALogP 3.44, HBA 9, HBD 3, PSA 152.43, QED 0.33
Compound (SMILES): Cc1nc(N)cc(-c2cnccc2Nc2cccc3[nH]ccc23)n1
InChIKey: RPCHMQSAQQBDCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.37, ALogP 3.65, HBA 5, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc([C@H](O)C(C)(C)C)cc2-c2nc(C)nc3[nH]cnc23)cn1
InChIKey: XWMZQMMELKTFFV-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.49, ALogP 3.95, HBA 8, HBD 3, PSA 121.73, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: VFQFLOSZDOVNJV-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.6, ALogP 1.61, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): Cc1nc(N)nc(-c2cc(CN3CCN(C(=O)N(C)C)CC3)cnc2Nc2cnc(O)c(F)c2)n1
InChIKey: PUBMSBCYCLFVRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.52, ALogP 1.61, HBA 10, HBD 3, PSA 149.52, QED 0.49
Compound (SMILES): COc1ncc(Nc2ncc([C@@H](C)N3CCOCC3)cc2-c2cc(N)nc(C)n2)cc1F
InChIKey: DODICWVNTJJJPT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.5, ALogP 3.11, HBA 9, HBD 2, PSA 111.31, QED 0.6
Compound (SMILES): COc1ncc(Nc2ncc([C@H](C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F
InChIKey: NSLPSCGNZPYBNX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.48, ALogP 2.5, HBA 10, HBD 2, PSA 124.2, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: DPFYZQXBFNDDAE-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.36, ALogP 2.57, HBA 9, HBD 3, PSA 131.96, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nncc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: NJTSFQAUTJQGIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.36, ALogP 5.02, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1-c1nncc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: BHKMJHZFYNFIPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.45, ALogP 4.43, HBA 6, HBD 1, PSA 84.84, QED 0.52
Compound (SMILES): Cc1ncccc1-c1nncc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: SWRQVPZECXKHOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 349.34, ALogP 4.42, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1-c1nncc2nc(Nc3ccc(F)cc3)ccc12
InChIKey: OYWGHEZXPZHHDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 408.46, ALogP 4.29, HBA 6, HBD 1, PSA 84.84, QED 0.54
Compound (SMILES): Fc1ccc(Nc2ccc3c(-c4ccc(F)cc4F)nncc3n2)c(F)c1
InChIKey: PVXNNMJBRLTQLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 370.31, ALogP 4.99, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): O=C(c1cccc(-c2nncc3nc(Nc4ccc(F)cc4F)ccc23)c1)N1CCOCC1
InChIKey: LEWKZCLPGNEDKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.45, ALogP 4.19, HBA 6, HBD 1, PSA 80.24, QED 0.51
Compound (SMILES): Cn1cc(-c2nncc3nc(Nc4ccc(F)cc4F)ccc23)cn1
InChIKey: KVYACQITJIHOHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 338.32, ALogP 3.45, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): Fc1ccc(Nc2ccc3c(-c4cn[nH]c4)nncc3n2)c(F)c1
InChIKey: VOKWNCVLWQUVIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 324.29, ALogP 3.44, HBA 5, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1n[nH]c(C)c1-c1nncc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: SMDWLTLENMWNAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 352.35, ALogP 4.05, HBA 5, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): Cc1n[nH]cc1-c1nncc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: RXYDZYVRIYGZGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 338.32, ALogP 3.75, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1nncc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: NWTPTKFJXRWMGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 353.33, ALogP 4.32, HBA 6, HBD 1, PSA 76.73, QED 0.59
Compound (SMILES): Fc1ccc(Nc2ccc3c(N4CCOCC4)nncc3n2)c(F)c1
InChIKey: KYOFTOMECCWPBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.34, ALogP 2.88, HBA 6, HBD 1, PSA 63.17, QED 0.79
Compound (SMILES): Cc1ccccc1-c1nncc2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: VXPNERZOGCAETM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.34, ALogP 5.07, HBA 4, HBD 0, PSA 47.9, QED 0.52
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1nncc2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: DTAXEFSZDMLROF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 392.37, ALogP 4.17, HBA 5, HBD 1, PSA 90.99, QED 0.56
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1-c1nncc2nc(Oc3ccc(F)cc3F)ccc12
InChIKey: JFIWKKSVWVJJJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 427.43, ALogP 4.47, HBA 6, HBD 0, PSA 82.04, QED 0.48
Compound (SMILES): Fc1ccc(Oc2ccc3c(-c4cn[nH]c4)nncc3n2)c(F)c1
InChIKey: BNWQSSJMJZFQEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 325.28, ALogP 3.49, HBA 5, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): Cc1ccccc1-c1nncc2nc(Oc3ccc(F)cc3)ccc12
InChIKey: RVPKALXSSTZFEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Biological Assay: Kinase reaction buffer for p38alpha HTRF assays consists of 50 mM Tris-pH 7.5, 5 mM MgCl2, 0.1 mg/mL BSA, 100 uM Na3VO4 and 0.5 mM DTT. HTRF Detection Buffer:HTRF detection buffer contains 100 mM HEPES-pH 7.5, 100 mM NaCl, 0.1% BSA, 0.05% Tween-20, and 10 mM EDTA. Serial Dilution of Compounds: Compounds were dissolved in 100% DMSO and serially diluted (3 fold, 10 point) in a polypropylene 96-well microtiter plate (drug plate). The final starting concentration of compounds in the p38alpha enzymatic assays was 1 uM. Columns 6 and 12 (HI controls and LO controls respectively) in the drug plate were reserved as controls and contained only DMSO.Kinase Reaction: The p38alpha kinase reactions were carried out in a polypropylene 96-well black round bottom assay plate in total volume of 30 uL kinase reaction buffer.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 331.35, ALogP 4.93, HBA 4, HBD 0, PSA 47.9, QED 0.53