lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: XRYJPXTUVITKHR-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 360.38, ALogP 4.92, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O
InChIKey: OKAULKUIKJJWBO-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 376.83, ALogP 5.44, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(Cl)c(-c3cccc4cc[nH]c34)c2Cl)NC(C)(C)[C@@H]1O
InChIKey: YGMLWTSGRUHJEE-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.3, ALogP 5.81, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O
InChIKey: KEOBSGVCNPPEQR-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)cn2c1
InChIKey: CPGKMMMSMJKHDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 235.25, ALogP 2.27, HBA 4, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: KSDORXSBAJOQKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 311.35, ALogP 3.94, HBA 4, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: LYYSRRLDPCPRDC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 2861 nM (pChEMBL 5.539999961853027)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: IHKNEMYSHFRMOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 4472 nM (pChEMBL 5.349999904632568)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CCNc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: PYHCYHNXLIEWSB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 3925 nM (pChEMBL 5.409999847412109)
Descriptors: MW 244.32, ALogP 3.12, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CTJAMSGCMYAVCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.37, ALogP 4.43, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: QVWKRMXAYICTFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 306.39, ALogP 4.3, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CCNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CULJEMIZFZIMCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 320.42, ALogP 4.34, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: TYVWUBVBBNANOO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 368.46, ALogP 6.1, HBA 4, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: YJSIMMVEIYLSHC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 3402 nM (pChEMBL 5.46999979019165)
Descriptors: MW 382.49, ALogP 5.97, HBA 4, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): c1ccn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: GJTDOHMDTQOMGR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 2611 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.42, ALogP 4.62, HBA 4, HBD 2, PSA 58.01, QED 0.58
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2cn1
InChIKey: BZQVGLXPUAZILB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 332.41, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)c(NC3CCCCC3)n2c1
InChIKey: CALAEFSQWBJMDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 332.41, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): CC(C)Nc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: DYSRECIVMDGUQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCCCNc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: ZAOAKWGRHJIYTD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 306.37, ALogP 3.48, HBA 5, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): Clc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: SENUIYRNLCTXDG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2s1
InChIKey: HENXDAXZQIPSPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 5339 nM (pChEMBL 5.269999980926514)
Descriptors: MW 337.45, ALogP 4.68, HBA 5, HBD 2, PSA 58.01, QED 0.57
Compound (SMILES): CN(C)CCn1cnc(-c2ccc(F)cc2)c1-c1ccc2[nH]ncc2c1
InChIKey: BMFRTFUXTDHARJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.41, ALogP 3.79, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): Fc1ccc(-c2ncn(CCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: RVPSPMYVDLPRIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.45, ALogP 3.56, HBA 5, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: HLFSCVDUUVJVCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.48, ALogP 3.95, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): Fc1ccc(-c2ncn(C3CCN(Cc4ccccc4)C3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: PJNPAVYZHHPABL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.52, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DGLDUQZIRFLLRH-QVWWMRLHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 564.56, ALogP 6.04, HBA 3, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N(C)C)CC1
InChIKey: JEZKKPXWSVQUPH-NBGIEHNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human cloned NK1 receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 557.52, ALogP 3.47, HBA 4, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIKey: NIAOMAGQEARZHM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 631.75, ALogP 8.12, HBA 7, HBD 1, PSA 104.28, QED 0.18
Compound (SMILES): O=C1NC(=O)c2cc(C#Cc3ccccc3)ccc21
InChIKey: RTUKPSOCDCOAMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 247.25, ALogP 1.97, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1COc2cc(C#Cc3ccccc3)ccc21
InChIKey: APIWERDIKNFDLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 234.25, ALogP 2.66, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): O=C1CCOc2nc(C#Cc3ccccc3)ccc21
InChIKey: PTFPDJNGFQEXOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 249.27, ALogP 2.45, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=c1ccnc2cc(C#Cc3ccccc3)ccn12
InChIKey: BQUMEJOETXDKQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 246.27, ALogP 2.09, HBA 3, HBD 0, PSA 34.37, QED 0.57
Compound (SMILES): O=C1CCc2cc(C#Cc3ccccc3)ccc21
InChIKey: ZQWSANGUYJQYAT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 518.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 232.28, ALogP 3.22, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): O=C1CCCc2cc(C#Cc3ccccc3)ccc21
InChIKey: LKAKPGPUSCLZCZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 588.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 246.31, ALogP 3.61, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): O=C1CCOc2cc(C#Cc3ccccc3)ccc21
InChIKey: DEJKPJRVYDIZTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 248.28, ALogP 3.05, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): O=c1ccoc2cc(C#Cc3ccccc3)ccc12
InChIKey: FOSUVWYBRCAGAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 246.26, ALogP 3.19, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=C1NCc2cc(C#Cc3ccccc3)ccc21
InChIKey: CMSWIWJBEZTKAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 233.27, ALogP 2.33, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccccc3)ccc21
InChIKey: BOVJHNHRQNCDEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 247.3, ALogP 2.37, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=c1[nH]ccc2cc(C#Cc3ccccc3)ccc12
InChIKey: KPQINVQRCIJTEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 245.28, ALogP 2.93, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): CN(C)c1ncc(C#Cc2ccccc2)cn1
InChIKey: YTDMQNNCSBQOAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 223.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CN(C)c1ncc(/C=C/c2ccccc2)cn1
InChIKey: JHGOGVWVJGHTTP-CMDGGOBGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 566.7 nM (pChEMBL 6.25)
Descriptors: MW 225.29, ALogP 2.71, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): CN(C)c1ccc(C#Cc2ccccc2)nn1
InChIKey: QWLJKVDIAITQQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 401.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.28, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): C(#Cc1cnc2c(c1)CCN2)c1ccccc1
InChIKey: XKYNWQQXPNSPBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 220.28, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CN1CCc2cc(C#Cc3ccccc3)cnc21
InChIKey: RTSSGJFEKPAXIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 234.3, ALogP 2.47, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Cn1cnc2cc(C#Cc3ccccc3)ccc21
InChIKey: JJUFSGIIQIFBBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 232.29, ALogP 2.97, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): Cn1cnc2cc(C#Cc3ccccc3)cnc21
InChIKey: GOZOOQBAFUIOQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 233.27, ALogP 2.37, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): Cn1cnc2cc(OC(=O)c3ccccc3)cnc21
InChIKey: KAEOHXDNBGUDHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 216.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 253.26, ALogP 2.19, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): CC(C)c1cc(C#Cc2ccccc2)on1
InChIKey: FGSFBIFPVGSOAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 307.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 211.26, ALogP 3.2, HBA 2, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): CN1CCOc2nc(C#Cc3ccccc3)ccc21
InChIKey: YAJOQWSFSHQIJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 250.3, ALogP 2.31, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): C(#Cc1cnc2c(c1)OCCN2)c1ccccc1
InChIKey: MXERUOIYGDQKKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 236.27, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): C(#Cc1ccc2c(n1)OCCN2)c1ccccc1
InChIKey: YNDZEMICBJAWPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 236.27, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CC(=O)N1CCOc2nc(C#Cc3ccccc3)ccc21
InChIKey: ZQKDRKYFMGXQPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.31, ALogP 2.23, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): CC(=O)N1CCOc2nc(OCc3ccccc3)ccc21
InChIKey: PBUFKKDWSHXPKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 749.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 284.31, ALogP 2.41, HBA 4, HBD 0, PSA 51.66, QED 0.87
Compound (SMILES): O=C1CCOc2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: OTBSGUYCPXCRBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 208.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 288.73, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(OCc3cccc(F)c3)ccc21
InChIKey: BITVMUKEYJGEDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 285.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): N#Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1
InChIKey: YPKWTHRFOIWXKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 295.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 279.29, ALogP 3.1, HBA 4, HBD 0, PSA 59.32, QED 0.87
Compound (SMILES): Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1
InChIKey: DWCHXBLBFRYLBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 572.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 268.31, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: NQSKQOBQOSSMQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 776.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(COc3ccccc3)ccc21
InChIKey: LOURISIOISPYCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 349.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C(Oc1ccc2c(c1)OCCC2=O)c1ccccc1
InChIKey: NBOAWMUWUXJPTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 268.27, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): O=C1CCOc2nc(C#CC3CCCC3)ccc21
InChIKey: XIWPULFTGOZCOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 241.29, ALogP 2.59, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): O=C1CCOc2nc(C#CC3CCCCC3)ccc21
InChIKey: UIKBGXQYPASMTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 206.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 255.32, ALogP 2.98, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=C1CCOc2nc(/C=C/c3ccccc3)ccc21
InChIKey: SCGMBYSQQNHWDV-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 242.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.28, ALogP 3.22, HBA 3, HBD 0, PSA 39.19, QED 0.82
Compound (SMILES): O=C1CCOc2nc(CCc3ccccc3)ccc21
InChIKey: JDIGFOXOLFCZMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 524.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): O=C1CCOc2nc(OCc3ccccc3)ccc21
InChIKey: FEUUEDWGFHWSKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 156.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 255.27, ALogP 2.63, HBA 4, HBD 0, PSA 48.42, QED 0.85
Compound (SMILES): O=C1CCOc2nc(COc3ccccc3)ccc21
InChIKey: RDTNMKBRGQQHLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 453.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 255.27, ALogP 2.63, HBA 4, HBD 0, PSA 48.42, QED 0.85
Compound (SMILES): c1ccc(OCc2cnc3c(c2)OCCN3)cc1
InChIKey: GMBFLYCSKIZGSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 371.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 242.28, ALogP 2.46, HBA 4, HBD 1, PSA 43.38, QED 0.9
Compound (SMILES): CN1CCOc2cc(COc3ccccc3)cnc21
InChIKey: XAGOQHLVLYAAMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.3, ALogP 2.49, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CCN1CCOc2cc(COc3ccccc3)cnc21
InChIKey: BNPYZSLINHTRBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 270.33, ALogP 2.88, HBA 4, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): COCCN1CCOc2cc(COc3ccccc3)cnc21
InChIKey: PAFVVVJOWYXHTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 460.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 300.36, ALogP 2.51, HBA 5, HBD 0, PSA 43.82, QED 0.82
Compound (SMILES): COC(=O)N1CCOc2cc(COc3ccccc3)cnc21
InChIKey: CVFJZQMCHKSCEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 300.31, ALogP 2.63, HBA 5, HBD 0, PSA 60.89, QED 0.87
Compound (SMILES): CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc21
InChIKey: CAQVASBHJSOHTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 609.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.37, ALogP 1.82, HBA 5, HBD 0, PSA 68.73, QED 0.86
Compound (SMILES): CC(=O)N1CCOc2cc(COc3ccccc3)cnc21
InChIKey: GYGTYEDMBXHWDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 713.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.31, ALogP 2.41, HBA 4, HBD 0, PSA 51.66, QED 0.87
Compound (SMILES): CN1CCOc2cc(/C=C/c3ccccc3)cnc21
InChIKey: SOAUMAWBZBMEON-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 252.32, ALogP 3.08, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CN1CCOc2cc(COC3CCCCC3)cnc21
InChIKey: WCXABTLZPMLWGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 831.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 262.35, ALogP 2.76, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): Cn1c(-c2ccccc2)cc(-c2ccncn2)cc1=O
InChIKey: LVCNOQZTTKRVAC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.51, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C
InChIKey: YDSLUUMLFXCJOX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 258.32, ALogP 1.69, HBA 5, HBD 0, PSA 51.02, QED 0.84
Compound (SMILES): Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O
InChIKey: CJXGLFGPTQWYLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 910 nM (pChEMBL 6.040999889373779)
Descriptors: MW 270.34, ALogP 1.83, HBA 5, HBD 0, PSA 51.02, QED 0.84
Compound (SMILES): Cn1c(N2CCOCC2)cc(-c2ccncn2)cc1=O
InChIKey: YQLLEUGSUHENGA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 5040 nM (pChEMBL 5.297999858856201)
Descriptors: MW 272.31, ALogP 0.68, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): Cn1c(NCCc2ccccc2)cc(-c2ccncn2)cc1=O
InChIKey: WHMSCMGRRJBNQA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 2.5, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C
InChIKey: RNZXDYVIMRSPDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1cccc(CCNc2cc(-c3ccncn3)cc(=O)n2C)c1
InChIKey: SQCLECRMBNUOAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccncn3)cc(=O)n2C)cc1
InChIKey: PBYDAZUKTKCDNK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccncn2)cc(=O)n1C
InChIKey: DCTKZFRGADBNBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 322.37, ALogP 2.46, HBA 6, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): COc1ccccc1CCCNc1cc(-c2ccncn2)cc(=O)n1C
InChIKey: VIYPKFOGJKIWRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 2.9, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): COc1ccccc1CCN(C)c1cc(-c2ccncn2)cc(=O)n1C
InChIKey: LRZMPHALOHIFQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.42, ALogP 2.53, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1
InChIKey: SYOKYNYBZSTAIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 376.46, ALogP 3.23, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1
InChIKey: GQTHOMGSRAXQSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.46, ALogP 3.23, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): Cn1c(N2CCC(O)(c3ccccc3)CC2)cc(-c2ccncn2)cc1=O
InChIKey: QSFDPDHOXHFOJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.43, ALogP 2.33, HBA 6, HBD 1, PSA 71.25, QED 0.77
Compound (SMILES): COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: UXIBAVJUVOXYPB-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.43, ALogP 2.43, HBA 7, HBD 0, PSA 69.48, QED 0.69
Compound (SMILES): COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: UXIBAVJUVOXYPB-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.43, ALogP 2.43, HBA 7, HBD 0, PSA 69.48, QED 0.69
Compound (SMILES): Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O
InChIKey: NHOFDLRPFQRUEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta expressed in CHO AA8 cells co-expressing human tau protein after 2 hrs
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 346.43, ALogP 3.23, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): COc1ccc2cc([C@](O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: FJJLMFGGWNDUMR-SFHVURJKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 296.37, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: HVVULDASPWETLY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: AXNQQSNSHKSLDU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 323.4, ALogP 3.41, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CNC(=O)Nc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: UARNBGAVALRVSI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 338.41, ALogP 3.21, HBA 3, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): COC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: RRHVEQWMOKQMRJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.38, ALogP 3.24, HBA 4, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): CC(C)C(O)(c1ccc2cc(C(N)=O)ccc2c1)c1c[nH]cn1
InChIKey: TYNRBNIVUWDJAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.37, ALogP 2.55, HBA 3, HBD 3, PSA 92, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XEYZCKZMDNQROP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20-lyase of recombinant human CYP17A1 using [1,2-3H]-17a-hydroxypregnenolone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.4, ALogP 2.81, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: JYTGSYXSDJJCCR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 337.42, ALogP 3.2, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCCNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: GICBPQGKGLLFIN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 351.45, ALogP 3.59, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XVSPNIQMNAPNKK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.45, ALogP 3.59, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1Cl
InChIKey: APPKRPXUNINZJS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.84, ALogP 3.47, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1C
InChIKey: AMRRJPLOMQHTQO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.42, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CNC(=O)c1cc2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2cc1C
InChIKey: OQFYRLCZKWVBHL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 337.42, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)NC3)c1c[nH]cn1
InChIKey: JJPKQUVDOTUNRO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)C(O)(c1ccc2cc3c(cc2c1)CNC3=O)c1c[nH]cn1
InChIKey: RTMHSNZDMYWGTC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(O)(c1ccc2cc3c(cc2c1)CN(C)C3=O)c1c[nH]cn1
InChIKey: LQWYAFZMARIARA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-FQEVSTJZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)[C@@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-HXUWFJFHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(=O)c1nccc2c1[nH]c1ccccc12
InChIKey: NXZSUJKPVSDFNF-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BQWCXAMITVBWIR-FEAGIOCNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.56, ALogP 5.52, HBA 3, HBD 1, PSA 65.05, QED 0.41