lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: PIQCTGMSNWUMAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.44, ALogP 2.54, HBA 5, HBD 3, PSA 94.04, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: RVBAUHGQSLEOSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.39, ALogP 5.13, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: IZSLOMAFSBIAQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.41, ALogP 5.14, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: ODRJXAKDUXFICI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 317.41, ALogP 5.06, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: JSTQBEJYZPIVJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at serotonin 5HT6 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.44, ALogP 5.62, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: UFAZLVHMPFPAHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.44, ALogP 5.45, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: IDGMQHJPMVCZGQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha 1D receptor (unknown origin) by PDSP assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.47, ALogP 5.84, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21
InChIKey: IIBSAKGKZGFYNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at serotonin 5HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.47, ALogP 6.21, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): NC1CCC(CC2CCC(N(C/C(Cl)=C/c3ccccc3)C(=O)c3cc4cc(OCc5ccccc5)ccc4[nH]3)CC2)CC1
InChIKey: GNXCXWYINLMYGG-JDCMOKTRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 610.24, ALogP 8.94, HBA 3, HBD 2, PSA 71.35, QED 0.19
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: GEDDVJWUHICGPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma BChE
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 403.51, ALogP 7.44, HBA 2, HBD 0, PSA 20.31, QED 0.27
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): Cn1c(N)nc(CCc2ccccc2)cc1=O
InChIKey: MALAKURYZJFBLT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 229.28, ALogP 1.15, HBA 4, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): Cn1c(N)nc(CCc2ccc3ccccc3c2)cc1=O
InChIKey: LTYRZHLAUJRMPD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 279.34, ALogP 2.3, HBA 4, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): Cn1c(N)nc(CCc2ccc3cc[nH]c3c2)cc1=O
InChIKey: IEVOMHWKXAILLY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 268.32, ALogP 1.63, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O
InChIKey: OJPMWSXHQIEAMR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.38, ALogP 2.81, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): Cn1c(N)nc(CCc2cccc(-c3ccc[nH]3)c2)cc1=O
InChIKey: FIWKGPGHVQEJNS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 120000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 294.36, ALogP 2.14, HBA 4, HBD 2, PSA 76.7, QED 0.77
Compound (SMILES): COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: VPYGLYRRXAUOPL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.41, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12
InChIKey: CCGWWGUXCYXFJW-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIKey: DBPMWRYLTBNCCE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.44, ALogP 1.75, HBA 6, HBD 1, PSA 104.83, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: UBDCHKXSBGAGNJ-MFKMUULPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 232.33, ALogP 1.9, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)NCC(=O)OCC)cc2)C2CCCN2C(=O)C2CCCN2)cc1
InChIKey: JFLWTONGCRBODS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 658.64, ALogP 2.62, HBA 11, HBD 3, PSA 178.67, QED 0.2
Compound (SMILES): NCC(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: APORIKJNLVVUNX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.35, ALogP 3.24, HBA 5, HBD 1, PSA 81.86, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@@H](N)CCCCN)cc1
InChIKey: HQZHIDQSFIHLEB-SKCDSABHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 545.58, ALogP 3.66, HBA 8, HBD 4, PSA 166.08, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C2CCCN2C(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)cc1
InChIKey: NZXXSPTYMKQRAI-CYZZXXEPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 679.71, ALogP 5.63, HBA 9, HBD 4, PSA 178.39, QED 0.12
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WGVTXAVYDDKERH-CQTOTRCISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 613.65, ALogP 6.8, HBA 7, HBD 2, PSA 120.19, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: BDKKUJXOTBQXCJ-SVCRPZOUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 578.61, ALogP 5.67, HBA 7, HBD 3, PSA 140.06, QED 0.26
Compound (SMILES): CN(C)CCC(Oc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: GMAJNYRLILNPJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ncc32)cc1
InChIKey: PRLJSGHDMGISHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.55, ALogP 3.92, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cccc(CN5CCCCC5)n4)ccc32)cc1
InChIKey: UGDRNJYUOIZTTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cccc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: HAUQDPMQHAJUER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4cccc(CN5CCCCC5)c4)c32)cc1
InChIKey: RDBZJBIXPLABFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccnc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: JIAHUHYIBFOBFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4ccnc(CN5CCCCC5)c4)c32)cc1
InChIKey: AHDIGRGVUXUPBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cncc(CN5CCCCC5)c4)ccc32)cc1
InChIKey: NZWFFJWOAKYYID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cccc(Oc4cncc(CN5CCCCC5)c4)c32)cc1
InChIKey: QDKMCOBSBCRFOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4cc(CN5CCCCC5)ccn4)ccc32)cc1
InChIKey: AWKILERFBATDPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)cc4)ccc32)cc1
InChIKey: XCHACIZNQYTKBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.67, ALogP 6.76, HBA 4, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)nc4)ccc32)cc1
InChIKey: VLEAGNJHWYVHPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCCCC5)cn4)ccc32)cc1
InChIKey: UCIGGFFPBMFKPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 459.66, ALogP 6.16, HBA 5, HBD 0, PSA 28.6, QED 0.41
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCOCC5)cn4)ccc32)cc1
InChIKey: OBQGUQBIJPHQCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.63, ALogP 5.01, HBA 6, HBD 0, PSA 37.83, QED 0.48
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ccc(CN5CCC(F)CC5)cn4)ccc32)cc1
InChIKey: KWIGMVZMURUWHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.65, ALogP 6.11, HBA 5, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4nc(CN5CCCCC5)cs4)ccc32)cc1
InChIKey: ISCCKNOQYHJXGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.69, ALogP 6.22, HBA 6, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4nc(CN5CCOCC5)cs4)ccc32)cc1
InChIKey: UOWNRACHYJYUBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.66, ALogP 5.07, HBA 7, HBD 0, PSA 37.83, QED 0.47
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(Oc4ncc(CN5CCCCC5)s4)ccc32)cc1
InChIKey: OIWLTELSYHQZCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.69, ALogP 6.22, HBA 6, HBD 0, PSA 28.6, QED 0.4
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1O
InChIKey: DOJGVPNUBHKCND-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 4.01, HBA 6, HBD 2, PSA 70.76, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: WUXDFTYUVPKGCE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.31, HBA 6, HBD 1, PSA 59.76, QED 0.66
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC1CCCC1
InChIKey: JVRMWPFNOXAMFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 5.23, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC(C)C
InChIKey: PEEULTQGCKYEQB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 4.95, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: AQMDQWAARXFGOY-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.7, HBA 6, HBD 1, PSA 59.76, QED 0.6
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
InChIKey: NYAIYQKWZFWRCU-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of SST14 from human recombinant SST3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.44, HBA 5, HBD 1, PSA 50.53, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl
InChIKey: JVCJWEYSNNCGKX-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.96, HBA 5, HBD 1, PSA 50.53, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C
InChIKey: INJANJCUJJBGTM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 4.61, HBA 5, HBD 1, PSA 50.53, QED 0.69
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
InChIKey: SYNXMLXHBZIEOT-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 2, PSA 119.92, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N
InChIKey: OFGZKSUTEKHHAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 2.93, HBA 9, HBD 3, PSA 145.94, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: LOBCDGHHHHGHFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: COQPVKMATNFNLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1a expressed in CHO cells assessed by measuring intracellular calcium by FLIPR assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 352.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1
InChIKey: FGQIFROFERTXDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 332.39, ALogP 3.79, HBA 5, HBD 1, PSA 63.57, QED 0.51
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5cc[nH]c5c43)c2=O)cc1
InChIKey: IBCHXMWHJILXER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.39, ALogP 3.49, HBA 6, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5c(c43)NCCO5)c2=O)cc1
InChIKey: ATPSAOLGMWJQNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 350.4, ALogP 3.11, HBA 7, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIKey: UKYYPMIATFNGSH-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 364.43, ALogP 3.5, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5c(c43)NCCO5)c2=O)cc1
InChIKey: KUCDOJMOTMEEOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.4, ALogP 2.81, HBA 8, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIKey: CHFHHUHLAQEBOY-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 380.43, ALogP 3.2, HBA 8, HBD 1, PSA 78.27, QED 0.58
Compound (SMILES): O=c1c2sc3ncc4c(c3c2ncn1-c1ccc(Cl)cc1)NCCO4
InChIKey: FODONWGPMXPGNC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 370.82, ALogP 3.45, HBA 7, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): C[C@@H]1COc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c2N1
InChIKey: RUWUPJIBRSPFBB-SECBINFHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): C[C@H]1COc2cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c3c2N1
InChIKey: RUWUPJIBRSPFBB-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): C[C@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1
InChIKey: LFUPTQIEOBBAJE-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): C[C@@H]1CNc2c(cnc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)O1
InChIKey: LFUPTQIEOBBAJE-SECBINFHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.85, ALogP 3.84, HBA 7, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCOCCOCCN)C(c2cccc(O)c2)NC(=S)N1
InChIKey: IPQUUOBGQFXZQP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 ATPase activity expressed in HeLa cells after 12 hrs
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.5, ALogP 0.29, HBA 6, HBD 5, PSA 117.87, QED 0.28
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: AICOOMRHRUFYCM-RAQALPRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by Ellman's method
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 484.73, ALogP 5.12, HBA 5, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OESBDSFYJMDRJY-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor expressed in DDT1 MF2 cells assessed as inhibition of (-)-isoproterenol-stimulated cAMP accumulation
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 337.34, ALogP -1.36, HBA 10, HBD 4, PSA 134.78, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCSC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HHCRBBSWADDJGK-BAYCTPFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.4, ALogP -0.64, HBA 10, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CC[Se]C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OAOGADQCYLGBLR-BAYCTPFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 400.3
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: OLSABNVWHCBXHI-RSUGUSAISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP -0.14, HBA 11, HBD 4, PSA 155.09, QED 0.51
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: IMYDGHDXBTZXOP-ZGOQAQPGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.39, ALogP -1.53, HBA 10, HBD 4, PSA 145.86, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H](Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1
InChIKey: BYRYUAIUABUZCN-SQDDPSDBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.49, ALogP 0.26, HBA 11, HBD 4, PSA 155.09, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4N5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JRIDKZJMYUERAT-NNBIHLJJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 362.39, ALogP -1.26, HBA 10, HBD 5, PSA 137.58, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: ISLWREAINDUHKQ-BBYQXYBISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 462.51, ALogP 0.39, HBA 11, HBD 4, PSA 155.09, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: MNFHPWIRVBXAEP-HVGFECITSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 496.52, ALogP 0.79, HBA 11, HBD 4, PSA 155.09, QED 0.38
Compound (SMILES): O=C(OCc1ccccc1Cl)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: WRYKBMCRFJTTEF-YXHKVSNWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.97, ALogP 1.45, HBA 11, HBD 4, PSA 155.09, QED 0.37
Compound (SMILES): O=C(OCc1ccccc1Br)N1[C@H]2CC[C@H]1[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: IZZJDWPOHUZREF-YXHKVSNWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from adenosine A2A receptor expressed in PC12 cell membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 575.42, ALogP 1.55, HBA 11, HBD 4, PSA 155.09, QED 0.34
Compound (SMILES): CN1C(=O)CC(C)(c2ccc(Cl)c(Cl)c2)N=C1N
InChIKey: XICGXUBMFPRVMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human full length BACE1 expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.16, ALogP 2.39, HBA 3, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): CN1C(=O)CC(C)(c2ccccc2)N=C1N
InChIKey: URQFBHCCEWZHPM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human full length BACE1 expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 217.27, ALogP 1.08, HBA 3, HBD 1, PSA 58.69, QED 0.76
Compound (SMILES): COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1
InChIKey: LQOCXPOKEPYGTJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by IGEN assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 323.4, ALogP 2.75, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): O=C(OC1([C@H]2CCC[C@@H](C3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: MZAPDYQWIGAEQO-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.07, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(CCO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DJWUDIFTUQYCIR-TZIWHRDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.06, ALogP 2.94, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QVNUOJRVQDGJQW-XZOQPEGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated amyloid beta-40 production
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 540.13, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LDJSYAUKRKXILX-FYYLOGMGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 502.62, ALogP 3.26, HBA 5, HBD 2, PSA 103.33, QED 0.56
Compound (SMILES): O=C1NC[C@H](c2ccccc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: QLDGTBFTXTWRGN-IEBWSBKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.53, ALogP 2.13, HBA 5, HBD 3, PSA 112.12, QED 0.57
Compound (SMILES): O=C1NCC(c2ccsc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: SQGMZUYNMBXPCG-FBMWCMRBSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.56, ALogP 2.2, HBA 6, HBD 3, PSA 112.12, QED 0.56
Compound (SMILES): CC(C)C1CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)NC1
InChIKey: VEHSPEHQVKZXJV-BZSJEYESSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.51, ALogP 1.62, HBA 5, HBD 3, PSA 112.12, QED 0.71
Compound (SMILES): O=C1NCC(c2ccccc2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LLKYZEVAQYETNP-XCWJXAQQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2ccccc2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LLKYZEVAQYETNP-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2cccc(F)c2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: FLWCBOSXEQHPKS-VQIMIIECSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.52, ALogP 2.27, HBA 5, HBD 3, PSA 112.12, QED 0.55
Compound (SMILES): O=C1NC[C@H](c2cccc(F)c2F)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LDQFBBAHZQASTE-RDTXWAMCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.51, ALogP 2.41, HBA 5, HBD 3, PSA 112.12, QED 0.53
Compound (SMILES): COCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: RMQWYDFJHWYQBI-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.59, ALogP 2.77, HBA 6, HBD 2, PSA 112.56, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCO)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: WQJBPGOXGSKUOY-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.56, ALogP 2.12, HBA 6, HBD 3, PSA 123.56, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCOC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: ZFMZZZFMTWJEHQ-OXQOHEQNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.56, ALogP 3.66, HBA 6, HBD 2, PSA 112.56, QED 0.42
Compound (SMILES): CN(C)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIKey: XCPUDTSCFHHBHP-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 555.63, ALogP 2.69, HBA 6, HBD 2, PSA 106.57, QED 0.49
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCN2CCOCC2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: KCVQZSVWXQUJHF-HYBUGGRVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.67, ALogP 2.46, HBA 7, HBD 2, PSA 115.8, QED 0.45