lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: VRBZWFAUTHKRBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 385.44, ALogP 3.53, HBA 7, HBD 0, PSA 68.98, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: UREREYDEOPHVOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.41, ALogP 3.14, HBA 7, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): CNc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: INVUNGLLMHOUEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 342.42, ALogP 3.4, HBA 6, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1cccnc1
InChIKey: YPXVODOUHMKFQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GCNBLUDADAFSDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.39, ALogP 3.06, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1ccncc1
InChIKey: OTKBOMOGNAEETG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): S=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: SLGDMPYQLCTMDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 323.42, ALogP 4.67, HBA 4, HBD 0, PSA 25.61, QED 0.64
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cc4ccccc4[nH]3)csc12
InChIKey: RUQDLUOKIUTUIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 2757 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.42, ALogP 3.84, HBA 5, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: YSQXYRJIHIQPJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 5241 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.47, ALogP 2.76, HBA 7, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccs3)csc12
InChIKey: VGKLUYHUDXGHTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GHLHDMOPOHOCRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): Cc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XZIRZAZVBVOJAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)C)cc1)CC2
InChIKey: BXJNYBTXBRHAEU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.51, ALogP 2.65, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](OCCO)CC2)c(=O)n4C)cn1
InChIKey: FSVNGKNQJXMWJY-QAQDUYKDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 449.51, ALogP 2.85, HBA 9, HBD 1, PSA 104.29, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](O)CC2)c(=O)n4C)cn1
InChIKey: RUSWLTDNJLODMQ-SHTZXODSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.46, ALogP 2.83, HBA 8, HBD 1, PSA 95.06, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(C)=O)CC2)c(=O)n4C)cn1
InChIKey: TXQHNXLSHVFBCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.478 nM (pChEMBL 9.319999694824219)
Descriptors: MW 432.48, ALogP 2.54, HBA 8, HBD 0, PSA 95.14, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(C)nc5)nc4c32)CC1
InChIKey: NQLVCSKRIFKMMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 416.49, ALogP 2.84, HBA 7, HBD 0, PSA 85.91, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CO)CC2)c(=O)n4C)cn1
InChIKey: ARICVBDWIFNOOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.532 nM (pChEMBL 9.270000457763672)
Descriptors: MW 432.48, ALogP 1.81, HBA 8, HBD 1, PSA 106.14, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1
InChIKey: GACQNUHFDBEIQH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 446.51, ALogP 2.2, HBA 8, HBD 1, PSA 106.14, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)C(C)(C)O)CC2)c(=O)n4C)cn1
InChIKey: HLUSJQCZTNOZHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 460.54, ALogP 2.59, HBA 8, HBD 1, PSA 106.14, QED 0.5
Compound (SMILES): COCC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(C)nc5)nc4c32)CC1
InChIKey: NUZKZLIMRUWBCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.922 nM (pChEMBL 9.039999961853027)
Descriptors: MW 446.51, ALogP 2.46, HBA 8, HBD 0, PSA 95.14, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
InChIKey: DTPFVQJDLZXQAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.513 nM (pChEMBL 9.289999961853027)
Descriptors: MW 441.5, ALogP 3.01, HBA 7, HBD 1, PSA 101.7, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6[nH]ncc6c5)nc4c32)CC1
InChIKey: FQDRPOULRUASJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.191 nM (pChEMBL 9.720000267028809)
Descriptors: MW 442.48, ALogP 2.4, HBA 8, HBD 1, PSA 114.59, QED 0.45
Compound (SMILES): C[C@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
InChIKey: YVXILUOSLZRLOG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kalpha reaction resulting in a decrease in FP signal. Mouse PI3-Kalpha P110 and P85 subunits were co-expressed in insect cells and co-purified to homogeneity. PI(4,5)P2 were obtained from Cayman. TAMRA-labeled PI(3,4,5)P3 were from Echelon, Grip1 PH domain from Dundee and other reagents were from Sigma. All assays were performed in a Corning solid black 96-well half area plate using LJL Analyst (Molecular Devices) at room temperature. The assay buffer contained 50 mM HEPES, pH 7.4, 150 mM NaCl.
Measurement: Ki = 0.721 nM (pChEMBL 9.140000343322754)
Descriptors: MW 471.52, ALogP 2.37, HBA 8, HBD 2, PSA 121.93, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)(NC(=O)CNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)C(=O)NCCC(N)=O)nn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZBGMRTGEBJPQMV-QRKMJYCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGOMSH(7) from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 2737.07
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1
InChIKey: RWSCHRBISRWGQQ-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.58, ALogP 3.28, HBA 6, HBD 2, PSA 82.62, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1
InChIKey: RGJOJUGRHPQXGF-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.56, ALogP 2.27, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(F)c3)cc1CC2
InChIKey: INKYZVZPRLGVGC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): COC(C)(C)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: MDISRFPYOOBZRK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 cells assessed as aldosterone level after 3 hrs by HTRF assay in presence of 125 nM 11-deoxycorticosterone
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.42, ALogP 3.62, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1
InChIKey: WQDXYYJHDFSNIX-KZULUSFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells transfected with human wild type APP695 assessed as decrease in amyloid beta 40 level after 18 to 20 hrs by cellular assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.88, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
InChIKey: IDMZBDJWQBWWLK-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.95, ALogP 3.02, HBA 7, HBD 2, PSA 121.7, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cncc(Cl)c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: LIMFSRUCVSKRHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.6, ALogP 6.94, HBA 4, HBD 1, PSA 68.29, QED 0.41
Compound (SMILES): CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: MWAFLDQEXDZJCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.82, ALogP 5.69, HBA 5, HBD 2, PSA 97.39, QED 0.42
Compound (SMILES): O=c1c2c(on1Cc1ccc(I)cc1)CCNCC2
InChIKey: FKXIIGYVOKUNNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.19, ALogP 1.78, HBA 4, HBD 1, PSA 47.17, QED 0.82
Compound (SMILES): CCOc1noc2c1CCNCC2
InChIKey: CBAZYOHUXOJCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 182.22, ALogP 0.76, HBA 4, HBD 1, PSA 47.29, QED 0.73
Compound (SMILES): c1ccc(COc2noc3c2CCNCC3)cc1
InChIKey: AOJGVZWGPGBNHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 244.29, ALogP 1.94, HBA 4, HBD 1, PSA 47.29, QED 0.9
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): O=c1c2c(on1Cc1ccccc1)CCNCC2
InChIKey: BWAFYEDXZXBSIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 244.29, ALogP 1.18, HBA 4, HBD 1, PSA 47.17, QED 0.86
Compound (SMILES): CCNC(=O)c1cccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)c1
InChIKey: JSCRCECGNHPGDY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 480.59, ALogP 2.58, HBA 7, HBD 3, PSA 130.31, QED 0.45
Compound (SMILES): CCNC(=O)c1cccc(C(=O)NCCN2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)c1
InChIKey: VDDQOGYORIZJNZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.58, ALogP 1.09, HBA 8, HBD 3, PSA 133.55, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: IXDTWYVAYLILOL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 486.62, ALogP 2.64, HBA 8, HBD 3, PSA 130.31, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(C(=O)NCCN2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: PHJKODPPONELIT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.61, ALogP 1.15, HBA 9, HBD 3, PSA 133.55, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: XZEVSGANERUOOE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 515.66, ALogP 3.84, HBA 9, HBD 2, PSA 127.51, QED 0.46
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(C(=O)O)s4)CC3)c2s1
InChIKey: NOIHKZDGMKIHMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.55, ALogP 2.59, HBA 8, HBD 3, PSA 138.51, QED 0.49
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4cccs4)CC3)c2s1
InChIKey: CLHJWTGEHRKCOS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 415.54, ALogP 2.89, HBA 7, HBD 2, PSA 101.21, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: CQMOSWGPJHVHLC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.52, ALogP 2.92, HBA 7, HBD 2, PSA 110.44, QED 0.79
Compound (SMILES): CC(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: KHHINHQHUHGNAF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.44, ALogP 1.53, HBA 6, HBD 2, PSA 101.21, QED 0.85
Compound (SMILES): NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: YJIAXMSFKWGHSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.41, ALogP 1.36, HBA 6, HBD 2, PSA 98.13, QED 0.89
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCCCC3)c2s1
InChIKey: OGGAXCGKZTXIMR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 262.34, ALogP 1.78, HBA 5, HBD 1, PSA 72.11, QED 0.9
Compound (SMILES): CCNc1ncnc2cc(C(N)=O)sc12
InChIKey: YDSXTZWHHFZKML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.27, ALogP 1.22, HBA 5, HBD 2, PSA 80.9, QED 0.82
Compound (SMILES): NC(=O)c1cc2ncnc(Cl)c2s1
InChIKey: UGHXFHLQVJRWID-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.65, ALogP 1.44, HBA 4, HBD 1, PSA 68.87, QED 0.73
Compound (SMILES): CC(=O)NCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: FQNWLUWHDYGQEJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.42, ALogP 1.14, HBA 6, HBD 2, PSA 101.21, QED 0.87
Compound (SMILES): CC(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: CYKFBJNULRRZFT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.43, ALogP 0.05, HBA 7, HBD 2, PSA 104.45, QED 0.79
Compound (SMILES): CC(=S)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: TZDSTEUXHBSJJN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 363.51, ALogP 2.33, HBA 6, HBD 2, PSA 84.14, QED 0.79
Compound (SMILES): CC(=S)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: IAZIQOBNUOFMFE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.5, ALogP 0.85, HBA 7, HBD 2, PSA 87.38, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)NCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: PFDJAZISMIJOOW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.5, ALogP 2.17, HBA 6, HBD 2, PSA 101.21, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: NSPKBHVNVJWICU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.53, ALogP 2.56, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): O=C(Nc1ccc(-c2cn[nH]c2)cc1)NC(CCO)c1cccc(F)c1
InChIKey: BNSKTIACOBJLNV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.39, ALogP 3.46, HBA 3, HBD 4, PSA 90.04, QED 0.55
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1
InChIKey: LJQLCPYRTIQYAH-QFIPXVFZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.56, ALogP 4.22, HBA 5, HBD 2, PSA 82.72, QED 0.54
Compound (SMILES): COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: NGOKTEXAUPRBFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)-mediated midazolam hydroxylation to 1'-Hydroxymidazolam
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 366.42, ALogP 3.11, HBA 4, HBD 3, PSA 90.48, QED 0.6
Compound (SMILES): COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: KACIGJBSABVNRF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)-mediated tolbutamide hydroxylation to hydroxy tolbutamide
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 393.49, ALogP 3.68, HBA 4, HBD 2, PSA 73.49, QED 0.61
Compound (SMILES): COc1cccc(CN(CCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: FXVIJUPKVPPUNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 4.22, HBA 4, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: GQMCGRYPKMDMGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 435.53, ALogP 3.45, HBA 5, HBD 2, PSA 82.72, QED 0.57
Compound (SMILES): COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: VRZUDQNRTCEYKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 alpha1 (unknown origin) using biotinylated Flag-ATF2 as substrate after 15 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.56, ALogP 4.61, HBA 4, HBD 2, PSA 73.49, QED 0.54
Compound (SMILES): COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIKey: MTJPSOHLRSAFBG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) after 4 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 336.4, ALogP 3.75, HBA 3, HBD 2, PSA 70.25, QED 0.75
Compound (SMILES): NC(=O)C1=C(N)C(=O)C=C(Nc2ccccc2O)C1=O
InChIKey: PAYLFJFRBIHGBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin) after 20 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 273.25, ALogP -0.46, HBA 6, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): CCC(C)C(=O)N[C@H]1CCN2CCC[C@H]12
InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha2betagammadelta nAChR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.32, ALogP 1.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): c1ccc(C(c2ccccc2)[N+]23CCN(CC2)CC3)cc1
InChIKey: BRRJWOHZWVFGGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.41, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): [Cl-].c1ccc(C[N+]23CCC(CC2)C(C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: RIXYXNHMXROSFJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.54, ALogP 5.88, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): c1ccc(C(c2ccccc2)C2CN3CCC2CC3)cc1
InChIKey: SOAQDTZHQMIXOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.41, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C(CN1CCCCC1)=C(c1ccccc1)c1ccccc1
InChIKey: MOCURCBRVYTAME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Non-competitive antagonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as inhibition of nicotine-induced calcium influx incubated for 30 mins prior to nicotine-induction by calcium-4 based FLIPR analysis
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.41, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NVHPXYIRNJFKTE-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 603.68, ALogP -2.83, HBA 8, HBD 10, PSA 270.72, QED 0.07
Compound (SMILES): Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.O=C(O)C(F)(F)F
InChIKey: UMUOESJKHNRZKV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown origin) by competitive ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.62, ALogP 4.85, HBA 5, HBD 4, PSA 120.42, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OVWLEYOBFMGNDC-KTTVMVHHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human recombinant integrin alphavbeta6 incubated for 1 hr by ELISA assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1076.18
Compound (SMILES): CN(C)CCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIKey: RQAGIIPBHMAHTO-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 3.49, HBA 4, HBD 0, PSA 49.03, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: VDTBQFHECRRIFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.48, ALogP 0.27, HBA 6, HBD 1, PSA 131.68, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(CN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: YEMSGMXUEYBUME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.45, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c(Cl)c1
InChIKey: PTQAGVNOBNCQFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.87, ALogP 0.89, HBA 6, HBD 1, PSA 131.68, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: PTMPPGLFZQZAPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c1
InChIKey: CUADQAQEEQKSCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccccc1N1S(=O)(=O)c2ccccc2S1(=O)=O
InChIKey: OANGNCCVTPMLCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.42, ALogP 0.23, HBA 6, HBD 1, PSA 131.68, QED 0.8
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H](C)Cc2cccc(F)c2)c1.Cl
InChIKey: XUZIZYABVIGQTE-OTAQOGQISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.52, ALogP 2.48, HBA 5, HBD 3, PSA 72.2, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC(C)Cc2cccc(F)c2)c1.Cl
InChIKey: XUZIZYABVIGQTE-NNANKNBJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.52, ALogP 2.48, HBA 5, HBD 3, PSA 72.2, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNC2CC2c2cccc(Cl)c2)c1
InChIKey: SLFXGXAWJWFFCO-JPXCIIHESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.95, ALogP 2.92, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cccc(C2CC2NCCO[C@H]2CNC[C@H]2Cc2cc(C)cc(N)n2)c1
InChIKey: AMEMBWOWTMXVHT-QBKZBJQZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 380.54, ALogP 2.57, HBA 5, HBD 3, PSA 72.2, QED 0.61
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(F)c2)c1
InChIKey: OPKCBCPSRYBLIJ-DBOLQNLKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.5, ALogP 2.4, HBA 5, HBD 3, PSA 72.2, QED 0.61