lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: VTUMSSWZEFTCDU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.43, ALogP 4.73, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1cccc(OC)c1CNc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: PJOHVWFUKXZUOW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 377.44, ALogP 4.96, HBA 4, HBD 3, PSA 71.62, QED 0.54
Compound (SMILES): COc1cc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc(OC)c1
InChIKey: GBELFAXEBHVADG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 377.44, ALogP 4.96, HBA 4, HBD 3, PSA 71.62, QED 0.54
Compound (SMILES): COc1cccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1OC
InChIKey: NZNCZIIKJAMCTP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 377.44, ALogP 4.96, HBA 4, HBD 3, PSA 71.62, QED 0.54
Compound (SMILES): COc1ccc(OC)c(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIKey: FFLUTDAYPJOGIF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 377.44, ALogP 4.96, HBA 4, HBD 3, PSA 71.62, QED 0.54
Compound (SMILES): COC(=O)c1ccc(OC)c(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIKey: RMSVJOQSANKEHX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 405.45, ALogP 4.74, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): COC(=O)c1cc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc(C(=O)OC)c1
InChIKey: QXVBUWXIRURLMY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 433.46, ALogP 4.52, HBA 6, HBD 3, PSA 105.76, QED 0.47
Compound (SMILES): CC[Si](CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: WEUQGGPXEFMBPZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of transcriptional activity by luciferase and beta-galactosidase reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 496.76
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc(C(=O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1
InChIKey: SBFXPLUUMAMXFA-OVCLIPMQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Antagonist activity at yeast GAL4 fused mouse RARalpha ligand binding domain expressed in HeLa cells assessed as inhibition of TTNPB-induced receptor transactivation by luciferase reporter gene assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 422.52, ALogP 6.7, HBA 2, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc(C(O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1
InChIKey: AVLJAELXNLCNBA-OVCLIPMQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Antagonist activity at yeast GAL4 fused mouse RARalpha ligand binding domain expressed in HeLa cells assessed as inhibition of TTNPB-induced receptor transactivation by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.54, ALogP 6.55, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2ccc(C3=NOC(c4ccc(C(=O)O)cc4)C3)cc21
InChIKey: QUXYKMHUQXHJMP-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Antagonist activity at yeast GAL4 fused mouse RARgamma ligand binding domain expressed in HeLa cells assessed as inhibition of TTNPB-induced receptor transactivation by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.51, ALogP 6.36, HBA 3, HBD 1, PSA 58.89, QED 0.53
Compound (SMILES): CC1(C)CC=C(C#Cc2ccccc2)c2ccc(C3=NOC(c4ccc(C(=O)O)cc4)C3)cc21
InChIKey: RQTNUVXKIAJZSF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Antagonist activity at yeast GAL4 fused mouse RARgamma ligand binding domain expressed in HeLa cells assessed as inhibition of TTNPB-induced receptor transactivation by luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.53, ALogP 6.37, HBA 3, HBD 1, PSA 58.89, QED 0.47
Compound (SMILES): CC(C)COC(=O)N(c1ccccc1)c1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: LSVNWNAWSWKXBH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 485.01, ALogP 5.13, HBA 6, HBD 3, PSA 105.4, QED 0.4
Compound (SMILES): Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: YVNZHRRWKGKCOA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.8, ALogP 1.78, HBA 5, HBD 4, PSA 101.88, QED 0.51
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: ZDPYBWXNXMKLOY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.93, ALogP 3.95, HBA 6, HBD 4, PSA 114.19, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=S)NCc1nc(Cl)cnc1N
InChIKey: DZQSUONHCMWRFF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.81, ALogP 2.51, HBA 4, HBD 3, PSA 75.86, QED 0.76
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccccc1Cl
InChIKey: BIEVFPHFDCQCQQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.23, ALogP 2.85, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): COc1ccccc1NC(=S)NCc1nc(Cl)cnc1N
InChIKey: FHWSALCCHXXIDJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.81, ALogP 2.21, HBA 5, HBD 3, PSA 85.09, QED 0.74
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccccc1F
InChIKey: QRXURFDWKYLLBV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.77, ALogP 2.34, HBA 4, HBD 3, PSA 75.86, QED 0.76
Compound (SMILES): CSc1ccccc1NC(=S)NCc1nc(Cl)cnc1N
InChIKey: MNGBOMSYSNDYPE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.88, ALogP 2.92, HBA 5, HBD 3, PSA 75.86, QED 0.58
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccccc1-c1ccccc1
InChIKey: SRTVMHQDRWLGAR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.88, ALogP 3.87, HBA 4, HBD 3, PSA 75.86, QED 0.61
Compound (SMILES): Cc1cccc(NC(=S)NCc2nc(Cl)cnc2N)c1
InChIKey: BPOXGDXNXMGKPJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 307.81, ALogP 2.51, HBA 4, HBD 3, PSA 75.86, QED 0.76
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1cccc(Cl)c1
InChIKey: SJNVJQNNXYYLDQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.23, ALogP 2.85, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): COc1cccc(NC(=S)NCc2nc(Cl)cnc2N)c1
InChIKey: YQNHEZMGXWWWOZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 323.81, ALogP 2.21, HBA 5, HBD 3, PSA 85.09, QED 0.74
Compound (SMILES): COc1ccc(NC(=S)NCc2nc(Cl)cnc2N)c(OC)c1
InChIKey: OQZVSWDFZHBRDG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.84, ALogP 2.22, HBA 6, HBD 3, PSA 94.32, QED 0.7
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: HJUJLSBWLJBWSR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.67, ALogP 3.51, HBA 4, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): COc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1OC
InChIKey: WQZGKMQKSLFOOR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.84, ALogP 2.22, HBA 6, HBD 3, PSA 94.32, QED 0.7
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: VLFWNTUMLQMMBV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.67, ALogP 3.51, HBA 4, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIKey: OKKIRFVLOKJGRI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 362.67, ALogP 3.51, HBA 4, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): COC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: SKFTUSWASLNCHF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.83, ALogP 2.38, HBA 6, HBD 4, PSA 114.19, QED 0.61
Compound (SMILES): CCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: MJLYWJVCOTUCNN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.86, ALogP 2.77, HBA 6, HBD 4, PSA 114.19, QED 0.59
Compound (SMILES): CCCCOC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: FQMLLSSXUJLUMX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 408.92, ALogP 3.55, HBA 6, HBD 4, PSA 114.19, QED 0.41
Compound (SMILES): CC(C)COC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: FFEKZMDUFVLJQZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.92, ALogP 3.4, HBA 6, HBD 4, PSA 114.19, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: DCHCUJLYTWHIHV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.92, ALogP 3.55, HBA 6, HBD 4, PSA 114.19, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: UXEOXAAYWDRBFA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.85, ALogP 1.95, HBA 5, HBD 5, PSA 116.99, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: VIIGGPVWUFWOHP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.93, ALogP 3.12, HBA 5, HBD 5, PSA 116.99, QED 0.49
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIKey: LHXWADILMLDNGD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.5, ALogP 3.2, HBA 6, HBD 4, PSA 114.19, QED 0.59
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIKey: NNECYYSZYOEFRF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 408.49, ALogP 3.46, HBA 6, HBD 4, PSA 114.19, QED 0.47
Compound (SMILES): CCOC(=O)N(C)c1ccc(NC(=S)NCc2nc(C)cnc2N)cc1
InChIKey: UVFQIUDUJVJHRR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 2.45, HBA 6, HBD 3, PSA 105.4, QED 0.69
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc(OC(=O)OC(C)(C)C)cc2)n1
InChIKey: DCFABICHFBVXIW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 389.48, ALogP 3.17, HBA 7, HBD 3, PSA 111.39, QED 0.41
Compound (SMILES): CCC(=O)Nc1ccc(NC(=S)NCc2nc(C)cnc2N)cc1
InChIKey: GQZJEOGSPSVJIX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 344.44, ALogP 2.2, HBA 5, HBD 4, PSA 104.96, QED 0.62
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=S)NCc2nc(C)cnc2N)cc1
InChIKey: BJRWKMDBESJWCF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.47, ALogP 2.59, HBA 5, HBD 4, PSA 104.96, QED 0.59
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=S)NCc2nc(C)cnc2N)cc1
InChIKey: FKGPIULOTGOVON-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.5, ALogP 2.98, HBA 5, HBD 4, PSA 104.96, QED 0.55
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)n1
InChIKey: RGFWVHRUBRDIJX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.52, ALogP 3.04, HBA 5, HBD 4, PSA 104.96, QED 0.47
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: YXQPOBXZIXMTFQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.49, ALogP 3.11, HBA 5, HBD 4, PSA 104.96, QED 0.49
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)oc3c2)n1
InChIKey: GTXVJHIQOSTBTI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.37, ALogP 1.29, HBA 6, HBD 4, PSA 121.86, QED 0.53
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)n1
InChIKey: ZEAFIDLGMAIADD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 329.39, ALogP 1.02, HBA 5, HBD 5, PSA 124.51, QED 0.45
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc3c(c2)CC(=O)N3)n1
InChIKey: ZASJHWXKQMGTHA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 328.4, ALogP 1.35, HBA 5, HBD 4, PSA 104.96, QED 0.63
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)sc3c2)n1
InChIKey: UPKCVHNIZODZBW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.44, ALogP 1.76, HBA 6, HBD 4, PSA 108.72, QED 0.54
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc3oc(=O)[nH]c3c2)n1
InChIKey: XHWYIDSLVDAPOA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 1.29, HBA 6, HBD 4, PSA 121.86, QED 0.53
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccc3c(c2)[nH]c(=O)n3C)n1
InChIKey: XPDBBCLPRMILPN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.42, ALogP 1.03, HBA 6, HBD 4, PSA 113.65, QED 0.53
Compound (SMILES): CCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIKey: ATQFANHXMGLCLY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.52, ALogP 3.45, HBA 6, HBD 4, PSA 114.19, QED 0.56
Compound (SMILES): CCCc1cnc(N)c(CNC(=S)Nc2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIKey: TVGLRNNXRUFLFX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.55, ALogP 3.84, HBA 6, HBD 4, PSA 114.19, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1
InChIKey: CQAABJLCNKXESD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 414.54, ALogP 3.77, HBA 6, HBD 4, PSA 114.19, QED 0.55
Compound (SMILES): CCCc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)oc3c2)n1
InChIKey: JYKUXWXQZURHIS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.43, ALogP 1.93, HBA 6, HBD 4, PSA 121.86, QED 0.51
Compound (SMILES): CCCCc1cnc(N)c(CNC(=S)Nc2ccc3[nH]c(=O)oc3c2)n1
InChIKey: AJKKWLMPONETGH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.45, ALogP 2.32, HBA 6, HBD 4, PSA 121.86, QED 0.49
Compound (SMILES): Nc1ncc(C2CC2)nc1CNC(=S)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: HSENOQZMLCILFN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.41, ALogP 1.86, HBA 6, HBD 4, PSA 121.86, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1
InChIKey: AJXBTVULLQQKKY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.55, ALogP 3.34, HBA 5, HBD 5, PSA 116.99, QED 0.48
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3)cc2c1
InChIKey: CWPFCMRZZPIZTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI insect cells using p-tyramine substrate by fluorometric method
Measurement: IC50 = 283.75 nM (pChEMBL 6.550000190734863)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2cc3cc(C)ccc3oc2=O)c1
InChIKey: ZFSYKJRFFGNQCV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI insect cells using p-tyramine substrate by fluorometric method
Measurement: IC50 = 8.98 nM (pChEMBL 8.050000190734863)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1cc(-c2cc3cc(C)ccc3oc2=O)cc(OC)c1OC
InChIKey: VSMSVQNSANDIFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI insect cells using p-tyramine substrate by fluorometric method
Measurement: IC50 = 160.64 nM (pChEMBL 6.789999961853027)
Descriptors: MW 326.35, ALogP 3.79, HBA 5, HBD 0, PSA 57.9, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC(C)C)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: OLGWAOITYSCNSL-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.52, ALogP 2.96, HBA 6, HBD 1, PSA 98.13, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl
InChIKey: XEANIURBPHCHMG-SWLSCSKDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 218.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.91, ALogP 3.02, HBA 6, HBD 1, PSA 106.09, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nccn3C)c(F)cc2N)n1
InChIKey: QRAPPCRWBSQAAM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.44, ALogP 3.31, HBA 7, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)nc1
InChIKey: MXWLHPNPPVYETR-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 403.5, ALogP 2.72, HBA 6, HBD 1, PSA 98.13, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccc(C)cn2)c(=O)c1
InChIKey: FUBDZUFNVMAUNX-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.53, ALogP 3.11, HBA 6, HBD 1, PSA 98.13, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: XUWRROPUMUCUIS-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.56, ALogP 3.49, HBA 6, HBD 1, PSA 98.13, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CC3)cc2=O)nc1
InChIKey: MVULCJLELFVNQE-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.54, ALogP 3.25, HBA 6, HBD 1, PSA 98.13, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CCC3)cc2=O)nc1
InChIKey: VKOUHRQWSXWTAY-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.57, ALogP 3.64, HBA 6, HBD 1, PSA 98.13, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cc(Cl)c(S(C)(=O)=O)cc2=O)nc1
InChIKey: VTOVFAJFDHFMSW-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 437.95, ALogP 3.37, HBA 6, HBD 1, PSA 98.13, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cc(C)c(S(C)(=O)=O)cc2=O)nc1
InChIKey: DRFVPMZKAXNPMO-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.53, ALogP 3.02, HBA 6, HBD 1, PSA 98.13, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cc(Cl)c(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: HUZSPMYJQXMODY-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466, ALogP 4.15, HBA 6, HBD 1, PSA 98.13, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cc(C)c(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: KGYRTIPUVFJHMZ-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.59, ALogP 3.8, HBA 6, HBD 1, PSA 98.13, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C(C)C)c(Cl)c2=O)nc1
InChIKey: MCKJIGKTGMEANK-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466, ALogP 4.15, HBA 6, HBD 1, PSA 98.13, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: VXGBSWYLBGFQHU-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.53, ALogP 3.1, HBA 6, HBD 1, PSA 98.13, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCCCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: CMVJPDGJFABMKS-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 445.59, ALogP 3.88, HBA 6, HBD 1, PSA 98.13, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CC2CCC(F)(F)CC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: CKPHRGNLPYRZKJ-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.57, ALogP 4.13, HBA 6, HBD 1, PSA 98.13, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccn([C@@H](CC2CCOCC2)C(=O)Nc2ccc(C)cn2)c(=O)c1
InChIKey: ZOHCYUHMSMYXBB-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.53, ALogP 2.34, HBA 7, HBD 1, PSA 107.36, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIKey: DQYQJMJXVJQDGG-FQEVSTJZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 439.54, ALogP 3.16, HBA 6, HBD 1, PSA 98.13, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccccn2)c(=O)c1
InChIKey: KJRHORYIQZIXHO-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.53, ALogP 3.19, HBA 6, HBD 1, PSA 98.13, QED 0.75
Compound (SMILES): CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccc(C(F)(F)F)cn2)c(=O)c1
InChIKey: HCUPYDBBLCRYPK-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.53, ALogP 4.2, HBA 6, HBD 1, PSA 98.13, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cc(=O)n([C@@H](CC2CCCC2)C(=O)Nc2ccc(Cl)cn2)cc1Cl
InChIKey: GRSOLMTXMGKLRL-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.37, ALogP 3.71, HBA 6, HBD 1, PSA 98.13, QED 0.71
Compound (SMILES): O=C(Nc1cnccn1)[C@H](CC1CCCC1)n1ccc(S(=O)(=O)C2CC2)cc1=O
InChIKey: RHOIHUXZSCISTE-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.5, ALogP 2.33, HBA 7, HBD 1, PSA 111.02, QED 0.74
Compound (SMILES): O=C(Nc1cnccn1)[C@H](CC1CCCC1)n1ccc(S(=O)(=O)C2CCC2)cc1=O
InChIKey: UHDZSSMOLOUCNL-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.53, ALogP 2.72, HBA 7, HBD 1, PSA 111.02, QED 0.72
Compound (SMILES): Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2cc(Cl)c(S(=O)(=O)C(C)C)cc2=O)cn1
InChIKey: AFBMFXXDOHDSTI-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.99, ALogP 3.54, HBA 7, HBD 1, PSA 111.02, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2cc[nH]n2)c(=O)c1
InChIKey: SENHFEPIASSRFF-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 406.51, ALogP 2.51, HBA 6, HBD 2, PSA 113.92, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccn(C)n2)c(=O)c1
InChIKey: FXUQPTPELRIKJU-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.54, ALogP 2.52, HBA 7, HBD 1, PSA 103.06, QED 0.74
Compound (SMILES): Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CC3)cc2=O)n1
InChIKey: GQPQBINIEKARKC-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.52, ALogP 2.28, HBA 7, HBD 1, PSA 103.06, QED 0.74
Compound (SMILES): Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CCC3)cc2=O)n1
InChIKey: UWSICVKBJUIDIU-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.55, ALogP 2.67, HBA 7, HBD 1, PSA 103.06, QED 0.72
Compound (SMILES): CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2nccs2)c(=O)c1
InChIKey: AZWLGSPAQCDWQI-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.56, ALogP 3.25, HBA 7, HBD 1, PSA 98.13, QED 0.74
Compound (SMILES): CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)cc(F)c1F
InChIKey: FGLWBYWIJLRPSI-IYBOAGAWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 525.64, ALogP 4.95, HBA 4, HBD 3, PSA 78.79, QED 0.41
Compound (SMILES): CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cccc(C2CC3CC2C2C(C(=O)O)C32)c1
InChIKey: SQPUPAACQRNHPK-JUFKISOUSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.66, ALogP 4.67, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N
InChIKey: RBKBBMNRMOKHRT-HCIUYCJNSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.67, ALogP 4.54, HBA 5, HBD 3, PSA 102.58, QED 0.43
Compound (SMILES): Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(C3CC4CC3C3C(C(=O)O)C43)c2)cc1F
InChIKey: OMEWJWUGGRDZKF-WREGFGOOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 481.61, ALogP 4.55, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(C3CC4CC3C3C(C(=O)O)C43)ccc2F)cc1F
InChIKey: NJDXEXYIQVSAJU-VTKYLNCDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Negative allosteric modulator activity at human recombinant calcium sensing receptor expressed in HEK cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.6, ALogP 4.69, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCC(=O)O)c1
InChIKey: IYEGVMAMDJDMCE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 22320 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.37, ALogP 4.26, HBA 5, HBD 1, PSA 81.79, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(O)c1
InChIKey: BZWWDJSLSIBSLZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 27450 nM (pChEMBL 4.559999942779541)
Descriptors: MW 267.28, ALogP 3.72, HBA 4, HBD 1, PSA 55.49, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN(C)C)c1
InChIKey: YIKHIWJTJWYQAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.41, ALogP 3.96, HBA 5, HBD 0, PSA 47.73, QED 0.65
Compound (SMILES): CCN(CC)CCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: MRIBFGUNSNBFDO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 366.46, ALogP 4.74, HBA 5, HBD 0, PSA 47.73, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN(C(C)C)C(C)C)c1
InChIKey: GVVUFEQNFLRMNU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.52, ALogP 5.51, HBA 5, HBD 0, PSA 47.73, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN2CCOCC2)c1
InChIKey: VQVFYTGPIKXWMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.44, ALogP 3.73, HBA 6, HBD 0, PSA 56.96, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN2CCCC2)c1
InChIKey: DMBPQAWYCKWQTB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.45, ALogP 4.49, HBA 5, HBD 0, PSA 47.73, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN2CCCCC2)c1
InChIKey: MFPWLXKLEDRKJX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 378.47, ALogP 4.88, HBA 5, HBD 0, PSA 47.73, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCCl)c1
InChIKey: GDVYBLFYHQBVHZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 56780 nM (pChEMBL 4.25)
Descriptors: MW 343.81, ALogP 5.02, HBA 4, HBD 0, PSA 44.49, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN(C)C)c1
InChIKey: JSYNQPNGQMJPBB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 25280 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.43, ALogP 4.35, HBA 5, HBD 0, PSA 47.73, QED 0.56
Compound (SMILES): CCN(CC)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: ZXQDXHQZGYXMKW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 28030 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.49, ALogP 5.13, HBA 5, HBD 0, PSA 47.73, QED 0.46
Compound (SMILES): CCCCN(C)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: WSOQCQJWGCHCMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 37310 nM (pChEMBL 4.429999828338623)
Descriptors: MW 394.52, ALogP 5.52, HBA 5, HBD 0, PSA 47.73, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCC2)c1
InChIKey: PNCFZTDLKBLHJY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.47, ALogP 4.88, HBA 5, HBD 0, PSA 47.73, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCCC2)c1
InChIKey: KLSUEAFUVPJWEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.5, ALogP 5.27, HBA 5, HBD 0, PSA 47.73, QED 0.49
Compound (SMILES): CCOC(=O)COc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: KTVQXTVONZKEFB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 353.37, ALogP 3.96, HBA 6, HBD 0, PSA 70.79, QED 0.6
Compound (SMILES): CCOC(=O)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: HNERFVUOTXSSHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 26730 nM (pChEMBL 4.570000171661377)
Descriptors: MW 381.43, ALogP 4.74, HBA 6, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC(=O)O)c1
InChIKey: JAOUSQBTKLRYSB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.32, ALogP 3.48, HBA 5, HBD 1, PSA 81.79, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC2CO2)c1
InChIKey: QKWRKAAALNNZSC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 31110 nM (pChEMBL 4.510000228881836)
Descriptors: MW 323.35, ALogP 3.79, HBA 5, HBD 0, PSA 57.02, QED 0.65
Compound (SMILES): CCN(CC)CC(O)COc1cc(OC)ccc1-c1cc(-c2ccccc2)no1
InChIKey: MVLHECKIGUCGIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.49, ALogP 4.1, HBA 6, HBD 1, PSA 67.96, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)no2)c(OCC(O)CN2CCCC2)c1
InChIKey: DPIXYXSKEQHPBV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of protein tyrosine phosphatase-1B at 10 uM incubated for 10 mins using pNPP substrate in absence of Triton X-100 by modified Goldstein method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.47, ALogP 3.85, HBA 6, HBD 1, PSA 67.96, QED 0.63