lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1nc(Cl)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: CIYIAGNLSXJOJR-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: TR-FRET assay : TR-FRET monitored the formation of 3,4,5-inositol triphosphate molecule that competed with fluorescently labeled PIP3 for binding to the GRP-1 pleckstrin homology domain protein. An increase in phosphatidylinositide 3-phosphate product resulted in a decrease in TR-FRET signal as the labeled fluorophore was displaced from the GRP-1 protein binding site. Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds of Table 1, Compound X ((S)-2-(1-((9H-purin-6-yl)amino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one) and Compound Y ((S)-4-amino-6-((1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile), were added to the assay solution and incubated for 30 minutes at 25° C. Additionally, compounds 19 to 116 were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.31, ALogP 4.11, HBA 8, HBD 2, PSA 122.51, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N)nc(Cl)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: ZQJYJSACBKJFQX-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: TR-FRET assay : TR-FRET monitored the formation of 3,4,5-inositol triphosphate molecule that competed with fluorescently labeled PIP3 for binding to the GRP-1 pleckstrin homology domain protein. An increase in phosphatidylinositide 3-phosphate product resulted in a decrease in TR-FRET signal as the labeled fluorophore was displaced from the GRP-1 protein binding site. Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds of Table 1, Compound X ((S)-2-(1-((9H-purin-6-yl)amino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one) and Compound Y ((S)-4-amino-6-((1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile), were added to the assay solution and incubated for 30 minutes at 25° C. Additionally, compounds 19 to 116 were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.31, ALogP 4.11, HBA 8, HBD 2, PSA 122.51, QED 0.45
Compound (SMILES): Cc1nc(N)nc(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: NHVLGNWTCHLWIV-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: TR-FRET assay : TR-FRET monitored the formation of 3,4,5-inositol triphosphate molecule that competed with fluorescently labeled PIP3 for binding to the GRP-1 pleckstrin homology domain protein. An increase in phosphatidylinositide 3-phosphate product resulted in a decrease in TR-FRET signal as the labeled fluorophore was displaced from the GRP-1 protein binding site. Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds of Table 1, Compound X ((S)-2-(1-((9H-purin-6-yl)amino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one) and Compound Y ((S)-4-amino-6-((1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile), were added to the assay solution and incubated for 30 minutes at 25° C. Additionally, compounds 19 to 116 were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 431.89, ALogP 3.76, HBA 8, HBD 2, PSA 122.51, QED 0.5
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncccn4)cc3F)cc12
InChIKey: PMKRZNNFJGGOGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using warfarin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.91, ALogP 5.39, HBA 8, HBD 2, PSA 133.23, QED 0.3
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: BPMMYKAHRIEVDH-VOQZNFBZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 329.53, ALogP 4.72, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: BWKSEIHXZRSETR-VOQZNFBZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in EDG3-Ga15-bla HEK293T cells incubated for 45 mins by scintillation counting based [35S]GTP-gamma-S binding assay relative to control
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.51, ALogP 4.84, HBA 3, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(Cl)cc1
InChIKey: QCOZZFAKBQYMKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 347.85, ALogP 3.14, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: YGJBYMFKKBTXJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.29, ALogP 3.79, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(F)c(Cl)c1
InChIKey: YGTQXIBIWDMVIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.84, ALogP 3.28, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccc(F)c(F)c1
InChIKey: GDOFODGNLUCIHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.38, ALogP 2.77, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1
InChIKey: IJJMAEBEVMXLBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 361.87, ALogP 3.39, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: QYKKEQJSEFVPEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 396.32, ALogP 4.04, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(F)c(Cl)c3)n2)CC1
InChIKey: QQCPBKDUBJYDBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.86, ALogP 3.53, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccc(F)c(F)c3)n2)CC1
InChIKey: JTTXOMDVWFQDIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as tail current at -50 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.41, ALogP 3.01, HBA 5, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1F
InChIKey: PYKLFDGEAPAGPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.37, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CNC(=O)c1ccccc1OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: NKLJRTBAAHTPMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: KYDXPFLMAXNDGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SHFBSNNAMYYULF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonistic activity at 5-HT2c receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.5, ALogP 4.37, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F
InChIKey: KHQGQEHXELFETD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: DGEARUMAQJGDTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccc1F
InChIKey: UWKPCCXPIUTYOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 442.56, ALogP 3.78, HBA 6, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4sccc34)CC2)c1
InChIKey: RYXYJLZLSOOSMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 423.58, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccc1F
InChIKey: YAQQLLHWVKVXCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.57, ALogP 4.38, HBA 5, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)c1
InChIKey: BYXQAMXSVJFSPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.48, ALogP 3.35, HBA 6, HBD 1, PSA 63.27, QED 0.63
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc4c3OC(F)(F)O4)CC2)ccc1F
InChIKey: ARBGOYBLJNKIDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 465.47, ALogP 3.49, HBA 6, HBD 1, PSA 63.27, QED 0.6
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(Cc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: KQIRMESRBXFZNM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.48, ALogP 2.96, HBA 6, HBD 0, PSA 60.98, QED 0.71
Compound (SMILES): CCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: XXONXPHHYCSVLK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) transfected in 17beta-estradiol induced-HEK293 cells assessed as inhibition of estradiol-mediated protein transcriptional activity after 8 hrs by Luciferase reporter gene assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 545.75, ALogP 8.32, HBA 6, HBD 3, PSA 78.79, QED 0.1
Compound (SMILES): CCCCCCCCCCCCNCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: DOKZPENNVMUMHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) transfected in 17beta-estradiol induced-HEK293 cells assessed as inhibition of estradiol-mediated protein transcriptional activity after 8 hrs by Luciferase reporter gene assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 573.8, ALogP 9.1, HBA 6, HBD 3, PSA 78.79, QED 0.08
Compound (SMILES): COc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(C#Cc3ccccc3)c2)c1
InChIKey: UEOOCEWTSIQATM-DHIUTWEWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.42, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: ONZBAIHVFMEUIY-FGZHOGPDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 357.38, ALogP 4.75, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: DGXWZILKWMLHJZ-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 358.37, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cc(F)ccc2F)O1
InChIKey: HIRXVQATYCZQHB-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MethoxyPEPy from mGlu5 receptor in primary rat astrocytes after 8 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3cncc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: OBOYWTBAOJHNNO-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.35, ALogP 3.68, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C1N[C@H](c2cc(C#Cc3ccccc3)ccn2)[C@@H](c2ccccc2)O1
InChIKey: MLGSJJSDUUXPSV-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 340.38, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XYSDAMUFZPVEAY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis
Measurement: Kd = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 470.58, ALogP 3.92, HBA 7, HBD 2, PSA 135.17, QED 0.54
Compound (SMILES): O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2O1
InChIKey: FTBNLUSUCXCIGD-NGVALPOPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.48, ALogP 2.78, HBA 5, HBD 3, PSA 96.22, QED 0.56
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: NATVOQPMZYYFRA-BNLVXIRVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.51, ALogP 3.05, HBA 7, HBD 3, PSA 109.11, QED 0.58
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: GJEDKMXFVUIJBT-QEJOXDNVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.51, ALogP 4.08, HBA 6, HBD 2, PSA 88.88, QED 0.52
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OACWFSQWEUEBBE-HYXNAZNSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.54, ALogP 4.47, HBA 6, HBD 2, PSA 88.88, QED 0.48
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCCCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: ITJGRSUVRVMJDN-FLTCSQOGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.55, ALogP 4.7, HBA 6, HBD 2, PSA 88.88, QED 0.56
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YMDRBQRLLNYQNG-NRUVFZJOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.48, ALogP 3.69, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: XIVLPTBYQGCIIK-YRGVVPAESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.5, ALogP 3.92, HBA 6, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: WDAHPKREMMAGSE-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Agonist activity at human EP1 receptor expressed in CHO cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 389.47, ALogP 3.53, HBA 6, HBD 2, PSA 88.88, QED 0.79
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4Cl)[C@H](O)C[C@@H]3O2)n1
InChIKey: VIYBMHAVFHFKJW-RSBSDTRBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.89, ALogP 3.79, HBA 6, HBD 2, PSA 88.88, QED 0.78
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4C(F)(F)F)[C@H](O)C[C@@H]3O2)n1
InChIKey: VVAXTUUEHVSMFA-RSBSDTRBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.44, ALogP 4.16, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccccc4F)[C@H](O)C[C@@H]3O2)n1
InChIKey: GUDSKGQUWNRSQW-RSBSDTRBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.44, ALogP 3.28, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): Cc1cccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)c1
InChIKey: VVWFWDWTNZZBES-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.47, ALogP 3.45, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(Cl)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YJKQPOPYTGHBQN-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 409.89, ALogP 3.79, HBA 6, HBD 2, PSA 88.88, QED 0.78
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(OC(F)(F)F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: DDQQHYOHHIIOQH-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 459.44, ALogP 4.04, HBA 7, HBD 2, PSA 98.11, QED 0.67
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4cccc(F)c4)[C@H](O)C[C@@H]3O2)n1
InChIKey: AJZQZFOHXNFIOP-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 393.44, ALogP 3.28, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): Cc1ccc(OC[C@@H]2[C@H]3CC[C@H](c4nc(C(=O)O)cs4)O[C@H]3C[C@H]2O)cc1
InChIKey: LIAMCNSNBOKLAN-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.47, ALogP 3.45, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(OC(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: ZJLIRBKMPABHHW-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.44, ALogP 4.04, HBA 7, HBD 2, PSA 98.11, QED 0.67
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(C(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: NXPYCPHZYFQSFQ-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.44, ALogP 4.16, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](COc4ccc(F)cc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: WFCYQWHQZSTHSD-HSMRXVHUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.44, ALogP 3.28, HBA 6, HBD 2, PSA 88.88, QED 0.81
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCC4CCCCC43)nc21
InChIKey: OHQZQEGFDROPEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.94, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCc4ccccc43)nc21
InChIKey: HTSXWSRQVOMZIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.47, ALogP 3.87, HBA 5, HBD 0, PSA 43.06, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCCC3)nc21
InChIKey: ZJBBCZAWPDDFJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.42, ALogP 2.77, HBA 5, HBD 0, PSA 43.06, QED 0.86
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)OC(C)(C)C)nc21
InChIKey: FYQHOZQRGLULQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.57, ALogP 3.37, HBA 7, HBD 0, PSA 72.6, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4)nc21
InChIKey: WEPJXKWFNNWMFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 1.72, HBA 6, HBD 1, PSA 55.09, QED 0.91
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21
InChIKey: UXKSQZZBCSFGQA-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.56, ALogP 2.13, HBA 9, HBD 0, PSA 89.15, QED 0.62
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: SJAWBUCODUVBSE-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at recombinant human mGlu2 receptor expressed in CHO cells assessed as potentiation of glutamate-induced effect preincubated for 5 mins followed by glutamate stimulation for 3 mins by Fluo-4AM staining-based FLIPR assay
Measurement: EC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.51, ALogP 2.26, HBA 8, HBD 0, PSA 89.4, QED 0.64
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: QMGWNCFCWXUZEI-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of mGlu3 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 3.09, HBA 7, HBD 0, PSA 86.16, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N)c2)CC1
InChIKey: GQADCWOOCHZHCP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 476.53, ALogP 4.02, HBA 5, HBD 3, PSA 90.28, QED 0.38
Compound (SMILES): COC[C@@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: GOZYNRGAGMHPEZ-LJQANCHMSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 548.64, ALogP 4.88, HBA 6, HBD 3, PSA 85.52, QED 0.28
Compound (SMILES): COCCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: MEKFXWXMKWCCDP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 548.64, ALogP 4.88, HBA 6, HBD 3, PSA 85.52, QED 0.25
Compound (SMILES): COCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: NBVARWNYIREDGV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 578.66, ALogP 4.51, HBA 7, HBD 3, PSA 94.75, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCF)c2)CC1
InChIKey: HXYIPFOMCPLBAX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.58, ALogP 4.82, HBA 5, HBD 3, PSA 76.29, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCO)c2)CC1
InChIKey: RZSXKXZMLBUVEC-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 520.58, ALogP 3.84, HBA 6, HBD 4, PSA 96.52, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCC3CN(C)C3)c2)CC1
InChIKey: XSJJLTUTXVNLLI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 559.67, ALogP 4.41, HBA 6, HBD 3, PSA 79.53, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCc3ccccc3)c2)CC1
InChIKey: FHBOTJCJFOSNER-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 3694 nM (pChEMBL 5.429999828338623)
Descriptors: MW 566.66, ALogP 6.05, HBA 5, HBD 3, PSA 76.29, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(Nc3ccccc3)c2)CC1
InChIKey: PNYLFBGVAMZTGS-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 9866 nM (pChEMBL 5.010000228881836)
Descriptors: MW 552.63, ALogP 6.18, HBA 5, HBD 3, PSA 76.29, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]3CC[C@H](O)CC3)c2)CC1
InChIKey: COPINYWCESNOFK-YOCNBXQISA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 574.68, ALogP 5.15, HBA 6, HBD 4, PSA 96.52, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]3CC[C@@H](O)CC3)c2)CC1
InChIKey: COPINYWCESNOFK-OGLKEZPNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.68, ALogP 5.15, HBA 6, HBD 4, PSA 96.52, QED 0.24
Compound (SMILES): CN1CCC(Nc2cc(N3CCN(C)CC3)ccc2C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1
InChIKey: HQZLQPMNIPRNBQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) in presence of gamma33-ATP
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 573.69, ALogP 4.94, HBA 6, HBD 3, PSA 79.53, QED 0.29
Compound (SMILES): Cc1cccc(-c2cccc(NC(=O)c3nnc(CCC(=O)O)s3)c2)c1
InChIKey: UAEIGMSYOHQESR-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human GPR43 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 3.78, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(O)CCc1nnc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)s1
InChIKey: LBXXTDSJYRFPFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human GPR43 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.61, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIKey: INGBGXUKWXLGIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human GPR43 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): COc1ccc2c(c1)cc1n2CC(=O)N(O)C1=O
InChIKey: HZMZWEIVNVEQGX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA (N-terminal amino acid residue 1-217) transfected in Escherichia coli assessed as endonucleolytic digestion using single-stranded circular DNA plasmid M13mp18 after 2 hrs by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 246.22, ALogP 1.02, HBA 5, HBD 1, PSA 71.77, QED 0.6
Compound (SMILES): O=C1Cn2c(cc3cc(O)ccc32)C(=O)N1O
InChIKey: BYOTZQQVNJZXMM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: Q9IQ47
Assay: Inhibition of recombinant Influenza A/X-31 virus PA (N-terminal amino acid residue 1-217) transfected in Escherichia coli assessed as endonucleolytic digestion using single-stranded circular DNA plasmid M13mp18 after 2 hrs by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 232.19, ALogP 0.72, HBA 5, HBD 2, PSA 82.77, QED 0.52
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4cn[nH]c4c3)c2)c1
InChIKey: NKXGIHPQELIWNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 387.4, ALogP 2.89, HBA 5, HBD 3, PSA 122.99, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(COc2cncc(C(N)=O)c2)c1
InChIKey: LRTMJMYZKTVQSX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 (102 to 399 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)c1
InChIKey: TWMXBVOXRFFOGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT1 (1 to 747 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: LIJVMWHHODQYDQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.4, ALogP 3.32, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccc3F)c2)c1
InChIKey: BRRKYXAOEVHQNK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc(F)c3)c2)c1
InChIKey: TVPLQHRHLFEEFF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3)c2)c1
InChIKey: FRBSLCIDOCCYAK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.36, ALogP 3.15, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3F)c2)c1
InChIKey: LFPYQRAZOBUWFO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 383.35, ALogP 3.29, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)c(F)c3)c2)c1
InChIKey: JWIHWUHGPIGDBA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 383.35, ALogP 3.29, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: PZSFUYNOGVRZDM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.43, ALogP 3.57, HBA 4, HBD 2, PSA 94.31, QED 0.66
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: ZTZWGUVAUIDEOV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.46, ALogP 4.14, HBA 4, HBD 2, PSA 94.31, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1
InChIKey: IWDGTLNDRGRCLK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.48, ALogP 4.31, HBA 4, HBD 2, PSA 94.31, QED 0.64
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(C4CCCCC4)cc3)c2)c1
InChIKey: GJEJNWWHPYIIAJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 429.52, ALogP 5.06, HBA 4, HBD 2, PSA 94.31, QED 0.55
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c2)c1
InChIKey: UAPIELCAVYOYCT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 423.47, ALogP 4.68, HBA 4, HBD 2, PSA 94.31, QED 0.45
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1
InChIKey: FWFXRUBMUFYKGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human recombinant N-terminal His6-tagged SIRT2 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.5, ALogP 4.74, HBA 5, HBD 2, PSA 94.31, QED 0.44