lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: YLFFVZRZVCYQKV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.45, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: GFUHZWGGEHHBLH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 440.45, ALogP 2.74, HBA 5, HBD 1, PSA 82.61, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VIBBHXNFIOPNNL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 371.46, ALogP 2.32, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: WUWQRNVFOKPCAQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.46, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: OIUUTPUOELKWEI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.54, ALogP 2.75, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: WOFVKXAEDONAOH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.57, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIKey: WBCLFDPQCIHJFJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 396.47, ALogP 1.45, HBA 6, HBD 1, PSA 108.91, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIKey: JGPPRCIHMLKESF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.49, ALogP 1.85, HBA 6, HBD 1, PSA 108.91, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cn1
InChIKey: XNKJXVISIPHXEU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.43, ALogP 0.45, HBA 5, HBD 1, PSA 99.68, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIKey: NSTSELSWKLRPSS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.58, ALogP 2.26, HBA 5, HBD 1, PSA 99.68, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIKey: YQDLWSGPLFKABR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.46, ALogP 0.84, HBA 7, HBD 1, PSA 121.8, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIKey: ONNVHVICSXSMQR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.47, ALogP 1.24, HBA 7, HBD 1, PSA 121.8, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIKey: JGXDCZVBFXJPNG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.57, ALogP 1.65, HBA 6, HBD 1, PSA 112.57, QED 0.67
Compound (SMILES): C=CC(=O)N(C)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: LDLFWVCCKXKFSD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human recombinant TG2 by fluorescent transamidation assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.51, ALogP 2.08, HBA 5, HBD 0, PSA 87.23, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: LKMWIEHGNOUIAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in rat GH4C1 cells assessed as stimulation of calcium flux by FLIPR
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): COc1ccc(-c2n[nH]c(NC(=O)CCCCN3CCCN(C(C)=O)CC3)c2C)cc1
InChIKey: AWJOXQPKTMMFHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 427.55, ALogP 3.06, HBA 5, HBD 2, PSA 90.56, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(NC(=O)C(C)CCCN3CCCN(C(C)=O)CC3)[nH]n2)cc1
InChIKey: KELGFUJORMNBDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.55, ALogP 2.99, HBA 5, HBD 2, PSA 90.56, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)[nH]2)cc1
InChIKey: JJJIVUQWUUXQLP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.52, ALogP 2.75, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2
InChIKey: LUVXHMJTVXZFPD-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 288.35, ALogP 1.28, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1ccccc1
InChIKey: GUKSGDHIGFLIFI-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 289.33, ALogP 0.28, HBA 3, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): COc1ccc(C(=O)NCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: KZBDCXIACZJHMJ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.36, ALogP 0.29, HBA 4, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(O)cc1
InChIKey: VSRKOKHHZIVATF-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 305.33, ALogP -0.01, HBA 4, HBD 3, PSA 112.73, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(F)cc1
InChIKey: YAMBPZOWASLRED-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 307.32, ALogP 0.42, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)NCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: PWEFRWXAMACAFC-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 314.35, ALogP 0.15, HBA 4, HBD 2, PSA 116.29, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JGUATOYNBOIOLZ-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 357.33, ALogP 1.3, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: HGLATOABQBUFDS-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 303.36, ALogP 0.59, HBA 3, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MHZPDJIVZDHWLQ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 365.43, ALogP 1.95, HBA 3, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccccc1
InChIKey: GROMWRWDQPLUPY-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 303.36, ALogP 0.67, HBA 3, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: VHNWGOQBNWUHHP-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 333.39, ALogP 0.68, HBA 4, HBD 2, PSA 101.73, QED 0.72
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(O)cc1
InChIKey: OOLHISNPFKVFKX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.36, ALogP 0.38, HBA 4, HBD 3, PSA 112.73, QED 0.66
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(F)cc1
InChIKey: MVZFTZOFZVZMKW-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 321.35, ALogP 0.81, HBA 3, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): N#Cc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: RUHQWQMFLCBKTH-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.37, ALogP 0.54, HBA 4, HBD 2, PSA 116.29, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OOSRJUBBAYKINA-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.36, ALogP 1.69, HBA 3, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIKey: BHWQDOLTDNXVFM-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.39, ALogP 0.98, HBA 3, HBD 2, PSA 92.5, QED 0.77
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LMSJUNRXHYYFJC-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 379.46, ALogP 2.34, HBA 3, HBD 2, PSA 92.5, QED 0.72
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: ZYYRCAUUMCOGBO-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.38, ALogP 2.03, HBA 3, HBD 2, PSA 92.5, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)cc1
InChIKey: IXRJVZXHUHJKJV-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 367.41, ALogP 2.04, HBA 4, HBD 2, PSA 101.73, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(O)cc2)cc1
InChIKey: IUXXHQUVFHKOPD-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.38, ALogP 1.73, HBA 4, HBD 3, PSA 112.73, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: AKIZMYRNMHKDJZ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.37, ALogP 2.17, HBA 3, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)cc1
InChIKey: CMRWIQZTSITXKY-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.39, ALogP 1.9, HBA 4, HBD 2, PSA 116.29, QED 0.86
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SBLRCJGMAAUSGE-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.38, ALogP 3.05, HBA 3, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)cc1
InChIKey: GJZQERXHKZWVDO-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.41, ALogP 2.34, HBA 3, HBD 2, PSA 92.5, QED 0.89
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SHWDGZATBYCHDN-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 413.48, ALogP 3.7, HBA 3, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): N#Cc1ccc(C(=O)NCCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: YJIMLYYYEXMOIV-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 296.33, ALogP 1.19, HBA 4, HBD 1, PSA 96.99, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VNLAQYMGUSCAEB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 339.32, ALogP 2.34, HBA 3, HBD 1, PSA 73.2, QED 0.91
Compound (SMILES): N#Cc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C#N)cc1
InChIKey: KXOLAMRLZKEOMJ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 310.36, ALogP 1.58, HBA 4, HBD 1, PSA 96.99, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KWGXYCJEZYYYBT-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 353.34, ALogP 2.73, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3C#N)cc2)cc1
InChIKey: KBEVPPOZVXVLEU-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 344.37, ALogP 2.94, HBA 4, HBD 1, PSA 96.99, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DGVFSCIOHAESNB-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus expression system using Gly-Pro-AMC substrate incubated or 30 mins by fluorescence based assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 387.36, ALogP 4.09, HBA 3, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccccn1
InChIKey: VCTZGXSKJCCTPE-QGMBQPNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.17, ALogP 2.92, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CNC(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: MZBCQWLYUQJXKA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 420.53, ALogP 3.5, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCC#N)cc3)cn2)CC1
InChIKey: ZSSWXMJOSBUALT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.46, ALogP 3.1, HBA 7, HBD 0, PSA 91.58, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: IUCMLAGMPMOAKS-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIKey: ZJBKMINXKKATNV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIKey: ZWKMSAHBFLORJJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: RJSYUHPZVHYMGW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.55, ALogP 2.52, HBA 8, HBD 0, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: WZPXJWLXZKHFQW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.56, ALogP 3.12, HBA 7, HBD 0, PSA 89.04, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nc2)CC1
InChIKey: CBNFLBDZRCZIJJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.56, ALogP 3.12, HBA 7, HBD 0, PSA 89.04, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: XEVQTJQCJMBCQP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 446.57, ALogP 3.73, HBA 6, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIKey: UDMVFDQGWCZSIY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.53, ALogP 1.91, HBA 9, HBD 0, PSA 114.82, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIKey: DBAZGMHROHLDRP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.56, ALogP 3.57, HBA 7, HBD 0, PSA 98.69, QED 0.69
Compound (SMILES): C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: LMLPLWPZYOTASZ-INIZCTEOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: LMLPLWPZYOTASZ-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C
InChIKey: XEKZYGCNVPYPIU-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): C[C@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CCN1C(=O)OC(C)(C)C
InChIKey: XEKZYGCNVPYPIU-INIZCTEOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 462.57, ALogP 2.9, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)C(C)(C)C1
InChIKey: VAOPWNNCICWMMV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.6, ALogP 3.29, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: RKLGJSYZCKSOIU-CALCHBBNSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.6, ALogP 3.29, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIKey: PIXBQEQXNYTIRX-DLBZAZTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.6, ALogP 3.29, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: HJXNBIOSQIYJTB-IRXDYDNUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.56, ALogP 2.66, HBA 8, HBD 0, PSA 101.93, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: ZCTCHPPRMRIPMY-ROUUACIJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.58, ALogP 3.05, HBA 8, HBD 0, PSA 101.93, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCC2CCN(S(C)(=O)=O)CC2)cn1
InChIKey: GRGQEEUXMIDNPJ-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.61, ALogP 1.97, HBA 8, HBD 0, PSA 105.17, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(=O)(=O)N(C)C)cc2)cn1
InChIKey: UDHFXHPKMYKCBY-QGZVFWFLSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 491.61, ALogP 2.75, HBA 8, HBD 0, PSA 105.17, QED 0.61
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(C#N)cc2)cn1
InChIKey: WUECHLZWIPEXMU-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 409.49, ALogP 3.37, HBA 7, HBD 0, PSA 91.58, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(-n3cnnn3)cc2)cn1
InChIKey: NCESSPIKSFVRMR-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 452.52, ALogP 2.48, HBA 10, HBD 0, PSA 111.39, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2F)cn1
InChIKey: KGJGWMONADZJGW-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.56, ALogP 3.04, HBA 8, HBD 0, PSA 101.93, QED 0.64
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2C#N)cn1
InChIKey: PBWNUNVXZZYHOC-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 487.58, ALogP 2.78, HBA 9, HBD 0, PSA 125.72, QED 0.63
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cn2)cn1
InChIKey: RDCJWTSRPRQNRI-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.56, ALogP 2.3, HBA 9, HBD 0, PSA 114.82, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3)cn2)CC1
InChIKey: GYLVPMDDUCFZCW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.44, ALogP 2.51, HBA 7, HBD 0, PSA 80.68, QED 0.82
Compound (SMILES): Cc1cc(COc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)ccn1
InChIKey: SEFGCAWIEXGQET-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 receptor over expressed in HEK293S cells assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 1937 nM (pChEMBL 5.7129998207092285)
Descriptors: MW 385.47, ALogP 2.82, HBA 7, HBD 0, PSA 80.68, QED 0.8
Compound (SMILES): Cc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIKey: JXIQMANEVJFITM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 385.47, ALogP 2.82, HBA 7, HBD 0, PSA 80.68, QED 0.8
Compound (SMILES): COc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIKey: VMXRUYMZWIICAB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 401.47, ALogP 2.52, HBA 8, HBD 0, PSA 89.91, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3F)cn2)CC1
InChIKey: KNLSFFCJVSXZSY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 389.43, ALogP 2.65, HBA 7, HBD 0, PSA 80.68, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1
InChIKey: RHLKIVUEHCVGSH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.45, ALogP 2.38, HBA 8, HBD 0, PSA 104.47, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3c(F)cncc3F)cn2)CC1
InChIKey: XFCMGUVSVUPJEW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 407.42, ALogP 2.79, HBA 7, HBD 0, PSA 80.68, QED 0.77
Compound (SMILES): Cc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)nc1
InChIKey: ZCIGKFMUVUHIME-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.5, ALogP 3.2, HBA 7, HBD 0, PSA 80.68, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: SWOVRIONHBWLMV-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.48, ALogP 2.77, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): CC(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3C#N)cn2)[C@H](C)C1
InChIKey: JMKRHCQIVVXVRS-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.45, ALogP 2.38, HBA 8, HBD 0, PSA 104.47, QED 0.76
Compound (SMILES): C[C@@H]1CN(C(=O)OC(C)(C)C#N)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: AXCPODYQWVLWMM-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 421.46, ALogP 2.27, HBA 9, HBD 0, PSA 128.26, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: UFJZVFBUUIBTHV-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 436.39, ALogP 2.53, HBA 8, HBD 0, PSA 104.47, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)OCC(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: REVHGAGSNKNWNB-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.4, ALogP 2.23, HBA 8, HBD 0, PSA 104.47, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ncc(F)cn2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: AMHHRGZLTPMKNL-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 406.43, ALogP 1.97, HBA 9, HBD 0, PSA 103.95, QED 0.63
Compound (SMILES): CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: UNGZTVLHLKAKQE-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2noc(C3CC3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: NEUZVFSMXDYIRA-CQSZACIVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.46, ALogP 2.3, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: QIRMKHKIAOSXTB-CYBMUJFWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 > 8164 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 392.42, ALogP 1.73, HBA 10, HBD 0, PSA 117.09, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: IPMIRPYUNFWKRA-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): C[C@@H]1CN(c2noc(C(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: XBLVKULFUQTLPO-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 receptor assessed as increase in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.4, ALogP 2.36, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): Cc1ccccc1C(=C1C(=O)Nc2ccccc21)c1nc2ccccc2[nH]1
InChIKey: OELOPFDNUFWHKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.41, ALogP 4.78, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): Cc1cccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)c1
InChIKey: HUZASWYVHNVIPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 351.41, ALogP 4.78, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): Cc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: AZNGFFNFDFXUHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.41, ALogP 4.78, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1ccc(F)cc1)c1nc2ccccc2[nH]1
InChIKey: AFVMIZORDVMCAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 2308 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.37, ALogP 4.61, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIKey: MEVPRNFNZQYFKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.37, ALogP 4.61, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1cc(F)cc(F)c1)c1nc2ccccc2[nH]1
InChIKey: YXDYQWFVCCYQIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 2551 nM (pChEMBL 5.590000152587891)
Descriptors: MW 373.36, ALogP 4.75, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1nc2ccccc2[nH]1)c1ccc(F)cc1F
InChIKey: OLPOQVVGXISZPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 1796 nM (pChEMBL 5.75)
Descriptors: MW 373.36, ALogP 4.75, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1
InChIKey: AUWQVEACXUQMAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.38, ALogP 5.49, HBA 2, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2C1=C(c1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl
InChIKey: KUMDZZHPRYLLRP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 406.27, ALogP 5.78, HBA 2, HBD 2, PSA 57.78, QED 0.41
Compound (SMILES): COc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: QLAUNJOGYCGEFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.41, ALogP 4.48, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): CCOc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: BXADOGJZVJFOMU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 10543 nM (pChEMBL 4.980000019073486)
Descriptors: MW 381.44, ALogP 4.87, HBA 3, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): Nc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1
InChIKey: VFBOYTHEVIYGOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 352.4, ALogP 4.06, HBA 3, HBD 3, PSA 83.8, QED 0.38
Compound (SMILES): O=C1Nc2ccc(Br)cc2C1=C(c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: WZKZZKWFFLVCIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of N-terminal GST-tagged Flt1 using poly(Glu,Tyr) as substrate after 60 mins by alphascreen assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 416.28, ALogP 5.24, HBA 2, HBD 2, PSA 57.78, QED 0.44