lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CCN(C(=O)c2csc(CN3CCCCC3)c2)CC1
InChIKey: LGPIFXWDEIPTNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 335.52, ALogP 2.9, HBA 4, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C(#C[C@H]1CCCN1)c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: JQXDYXPXGHIREC-AJEXTUDRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 173.22, ALogP 0.58, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CNCC/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: CXHBEUKBZCMSIP-DKVWOUKWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CNCC/C=C/c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: HHZBRSHYXGVWGI-VNVGWRDCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 163.22, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): O=C(O)C(F)(F)F.c1cncc(CC2CC3CCN2CC3)c1
InChIKey: WAEBNAPRWKRNPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(CC2CC3CCN2CC3)cn1
InChIKey: ICEKNLZKPGHVRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 203.29, ALogP 1.5, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cccnc1.O=C(O)C(F)(F)F
InChIKey: VUVQUOBLAHTPHI-QIMLBAHXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 174.25, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C(=C/[C@@H]1CCNC1)\c1cncnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: TYDDHVISFUTKNL-UWJWMRJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.23, ALogP 1.1, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.c1ncc(C2CC3CCN2CC3)cn1
InChIKey: DBDHROHTSJKZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 189.26, ALogP 1.63, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C2C=C(c3cncnc3)CC1CC2.O=C(O)C(F)(F)F
InChIKey: VQYDJVHVGPBMIA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 201.27, ALogP 1.73, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DSNALXIKDKGHLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.49, ALogP 2.84, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CNC(=O)c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: DGWKVXVCPCPOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor by GTPgammaS binding assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 352.44, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): CC(C)N1CCN(C(=O)c2cnc(CN3CCCCC3)cn2)CC1
InChIKey: USOUXPUSQBUUOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 331.46, ALogP 1.63, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)nc2)CC1
InChIKey: HGMKONUWLRPGDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.48, ALogP 2.23, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): c1cc(CN2CCCCC2)ncc1OCCCN1CCCCC1
InChIKey: WKWXSSAQMKWZEO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 317.48, ALogP 3.32, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)o2)CC1
InChIKey: ZRTGKKHEPIANGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 319.45, ALogP 2.43, HBA 4, HBD 0, PSA 39.93, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCC3)cn2)CC1
InChIKey: QARLWQQWNLVURD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 330.48, ALogP 2.23, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): c1c(OCCCN2CCCCC2)noc1CN1CCCCC1
InChIKey: GDHUWQJSEJKYAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 307.44, ALogP 2.92, HBA 5, HBD 0, PSA 41.74, QED 0.72
Compound (SMILES): c1cc(OCCCN2CCCCC2)ncc1CN1CCCCC1
InChIKey: MJFRUZWZLAZUGG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 317.48, ALogP 3.32, HBA 4, HBD 0, PSA 28.6, QED 0.72
Compound (SMILES): COCCNCc1ccc(C(=O)N2CCN(C(C)C)CC2)s1
InChIKey: DTSYZOPDJZRHPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 325.48, ALogP 1.65, HBA 5, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): c1ccc(Cc2cnc(N3CCN(c4ncnc5ccccc45)CC3)nc2)cc1
InChIKey: YHUSVRKNGDYNRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Biochemical Activity Assay: Kit D816V assay: In each well of a 384-well plate, 0.04 ng/ul (0.5 nM) of D816V Kit (Carna Bioscience 08-156) was incubated in a total of 12.5 ul of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1 uM Srctide (5-FAM-GEEPLYWSFPAKKK-NH2) and 15 uM ATP at 25 C for 90 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 ul of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.9 psi, upstream voltage −700, downstream voltage −3000, post sample sip 35 s). Data was normalized to 0% and 100% inhibition controls and the IC50 or EC50 calculated using a 4-parameter fit using GraphPad Prism.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2ccccn2)C1
InChIKey: WTMKJZWIEBUUNH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(C)C1
InChIKey: PMLYIGFXJXRZKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(C)C1
InChIKey: YIVBCXIAPLXDDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 321.42, ALogP 3.28, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccccn2)C1
InChIKey: OORNIOGZQUYGRW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(Br)ccc3n2CCc2ccccn2)C1
InChIKey: XTVVBTLUOSFTHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 370.29, ALogP 4.03, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccccn2)C1
InChIKey: ZOAGXBRERPVMMX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2cccnc2)C1
InChIKey: DICDOOGFHQRKKL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2cccnc2)CCN(C)C1
InChIKey: ZKAVOICTUKPVNY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2cccnc2)C1
InChIKey: CZCOISNXSIJAAK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2cccnc2)C1
InChIKey: GDGRKDCFXHOMEX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cn1
InChIKey: ALOWJQCLRWGVOV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 323.42, ALogP 3.71, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2ccncc2)C1
InChIKey: BRMMBDRDSQRBHU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1
InChIKey: OHKBLWVRXBNICP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1
InChIKey: ZNPXEYURFNQPAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 321.42, ALogP 3.28, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccncc2)C1
InChIKey: PRSVXRUERNSVCI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccncc2)C1
InChIKey: JVIRLKXDBNCSGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): CN1CCc2c(c3cc(C(=O)O)ccc3n2CCc2ccncc2)C1
InChIKey: HJSAIEMTRYMFMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.97, HBA 4, HBD 1, PSA 58.36, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2cnccn2)CCN(C)C1
InChIKey: DUUHEGAGOHEODE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 306.41, ALogP 2.97, HBA 4, HBD 0, PSA 33.95, QED 0.75
Compound (SMILES): CN1CCc2c(c3cc(C#N)ccc3n2CCc2ccccn2)C1
InChIKey: YRIQXMPDJZLBBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 316.41, ALogP 3.14, HBA 4, HBD 0, PSA 44.85, QED 0.75
Compound (SMILES): CN1CCc2c(c3cc(-c4cccnc4)ccc3n2CCc2ccccn2)C1
InChIKey: TZBFBARTOUGERH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 368.48, ALogP 4.33, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): O=C(C1CCC1)N1CCCC2(CCCCC2)C1
InChIKey: FKNJDTXOOMHZMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibition of mGluR2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.37, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: IITQTCDHHATOGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.41, ALogP 2.21, HBA 9, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: NOGSHZYZDAVDAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 411.28, ALogP 3.8, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: CSZHNKILGMSWKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 380.4, ALogP 3.19, HBA 7, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: ZYBBFXGBKSOYGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 380.86, ALogP 3.72, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: NWFQFZGGFRIRHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 376.44, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: HCWWENOJPGWWSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 425.31, ALogP 3.83, HBA 6, HBD 0, PSA 51.02, QED 0.47
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: BBGSZCOCMWDNJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.86, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: GHYHCRPMRUPLNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 363.45, ALogP 3.69, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: MTWUOOXRRZRVAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 379.45, ALogP 3.39, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: XUUQEFSRPJIEFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 428.32, ALogP 4.14, HBA 7, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: SXOUOEOFPBGVPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.44, ALogP 3.53, HBA 8, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIKey: OUMPJKLCJUSVBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 349.42, ALogP 3.38, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccncc4)cnc3c12
InChIKey: JKQZJXLBDNOXFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.41, ALogP 2.77, HBA 8, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: NWAITTARKSRCQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 367.41, ALogP 3.52, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4cccc(Cl)c4)cnc3c12
InChIKey: VUZLYBRTAQEVIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.86, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5scnc5c4)cnc3c12
InChIKey: RBLVGJFRSMTPTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.5, ALogP 3.99, HBA 9, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIKey: YQOGQABYYVWKJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.5, ALogP 3.99, HBA 9, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIKey: UJLTZVKIWIVYFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.51, ALogP 4.59, HBA 8, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: SOULTXIXJUMFDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.46, ALogP 3.15, HBA 9, HBD 1, PSA 91.16, QED 0.52
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: DKKIMUKRHSOGAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.82, ALogP 3.09, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: YLSUDQILVFXJBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 347.4, ALogP 2.74, HBA 7, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: LTOOSUBYNLLHOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.4, ALogP 2.44, HBA 8, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: KKUDURGNHUAQTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 412.27, ALogP 3.2, HBA 7, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: YYVVEJSNAMCCET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.39, ALogP 2.58, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: ZOCDWBGBPWHBNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 351.37, ALogP 2.57, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4F)cnc3c12
InChIKey: WBUGNEOKPPFOQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.39, ALogP 2.58, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIKey: ZWGHMVXHXRTKNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 377.39, ALogP 2.16, HBA 9, HBD 1, PSA 91.16, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5scnc5c4)cnc3c12
InChIKey: CKBJXWGBCBLAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 390.45, ALogP 3.05, HBA 9, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIKey: GOBYERFJMNPSFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.45, ALogP 3.05, HBA 9, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5occc5c4)cnc3c12
InChIKey: PIFCEBFHXHBONI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.4, ALogP 3.18, HBA 8, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIKey: GEABYMBFDXCSFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.47, ALogP 3.65, HBA 8, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCNCC1)c1ccc(Br)o1
InChIKey: MRQHYUPABCEKKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.66, ALogP 3.36, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: QTLUVUGKTKECIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.69, ALogP 3.7, HBA 4, HBD 1, PSA 48.72, QED 0.86
Compound (SMILES): CCCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: ZKKDTKNDAYWGBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.74, ALogP 4.48, HBA 4, HBD 1, PSA 48.72, QED 0.77
Compound (SMILES): CC(C)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: JDJBKUSPSJTQRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.74, ALogP 4.48, HBA 4, HBD 1, PSA 48.72, QED 0.78
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: DZCSIYOZJRMQKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.73, ALogP 4.26, HBA 4, HBD 1, PSA 48.72, QED 0.73
Compound (SMILES): C=C(C)CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: AELOZOVEWBJDJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.75, ALogP 4.65, HBA 4, HBD 1, PSA 48.72, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(C2CC2)CC1)c1ccc(Br)o1
InChIKey: DWBUOTPQOTXBPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.73, ALogP 4.23, HBA 4, HBD 1, PSA 48.72, QED 0.8
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(Cc2ccco2)CC1)c1ccc(Br)o1
InChIKey: RSBSYGXBCWDUEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.75, ALogP 4.86, HBA 5, HBD 1, PSA 61.86, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(Cc2ccccc2)CC1)c1ccc(Br)o1
InChIKey: GMRDEFSDKMMUMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 474.79, ALogP 5.27, HBA 4, HBD 1, PSA 48.72, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(CCc2ccccc2)CC1)c1ccc(Br)o1
InChIKey: NIADURIGWRVMKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.81, ALogP 5.31, HBA 4, HBD 1, PSA 48.72, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(c2ccccn2)CC1)c1ccc(Br)o1
InChIKey: IFLNPRMRVSMKNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.75, ALogP 4.67, HBA 5, HBD 1, PSA 61.61, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: VHPPODIXJOXBEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.7, ALogP 3.62, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(C(=O)C(F)(F)F)CC1)c1ccc(Br)o1
InChIKey: RLYQVMMEYGXGGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.67, ALogP 4.16, HBA 4, HBD 1, PSA 65.79, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: WEAWIXBUSLRHAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.78, ALogP 5, HBA 5, HBD 1, PSA 75.02, QED 0.66
Compound (SMILES): C=CCN1CCN(c2c(C)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: OHYSHHMNDLYHFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.31, ALogP 3.91, HBA 4, HBD 1, PSA 48.72, QED 0.77
Compound (SMILES): C#CCN1CCN(c2c(F)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: PPHUYGGBTOACGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.26, ALogP 3.19, HBA 4, HBD 1, PSA 48.72, QED 0.79
Compound (SMILES): C=CCN1CCN(c2c(Br)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: KRMXSKGWRKZWPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.18, ALogP 4.36, HBA 4, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3)oc2n1
InChIKey: IBODDJLGVKYUBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]3-methoxy-5-(2-pyridinylethynyl) pyridine from mGluR5 allosteric site
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 284.29, ALogP 3.4, HBA 4, HBD 1, PSA 69.12, QED 0.73
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SQYRBODOBCAROZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 345.4, ALogP 4.62, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C
InChIKey: LACKDHBHRCBMLV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.36, ALogP 4.2, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: JFLSLZLXRTWYJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.39, ALogP 4.46, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: KWFCJFTZAXQGSP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.42, ALogP 4.85, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C(C)C
InChIKey: UJLALSFRZGXQFZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C#N
InChIKey: PJSVJDQGNHCINK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.35, ALogP 3.77, HBA 5, HBD 2, PSA 98.9, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C=O
InChIKey: SQTABMXXXBEDLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.35, ALogP 3.71, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CO
InChIKey: AQTOLZNEJOBCCB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.36, ALogP 3.39, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): C=CCc1c(CC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: DSAQIVCHIHVLGI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 359.43, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)n(C(F)F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: MUTOQFPGGSSVLM-QKVFXAPYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant NPYY5 receptor expressed in mouse LMtk- cells co-expressing Gqi5 assessed as inhibition of NPY-induced calcium increase
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.38, ALogP 3.6, HBA 5, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): COn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O
InChIKey: ZEYKOXALDHNSKI-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant NPYY5 receptor expressed in mouse LMtk- cells co-expressing Gqi5 assessed as inhibition of NPY-induced calcium increase
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.4, ALogP 2.26, HBA 6, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: UXGTUHTUFCYCPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.44, ALogP 3.83, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1c(Cl)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: FFENCJNTMAOQOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.89, ALogP 4.35, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: XSJJSPRQIAELIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 396.46, ALogP 3.6, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): Cc1nc(CNC(=O)c2ccc(-c3cc(C(=O)NC4CC4)cc(F)c3C)cc2)cs1
InChIKey: WNLNIJQBMRFLAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.51, ALogP 4.39, HBA 4, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): COCCNC(=O)c1ccc(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc1
InChIKey: FTHCHPDGJBUELK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 370.42, ALogP 3.07, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: OLVRNGODZLMUKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.45, ALogP 3.19, HBA 3, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: ZWQSPUPMQMBACD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of GST-tagged p38beta by fluorescence polarization method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.42, ALogP 3.23, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)C)cn1
InChIKey: HWLMFLICZZAURM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of GST-tagged p38beta by fluorescence polarization method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.44, ALogP 3.47, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)C)cn1
InChIKey: KTBQVLJAADKZTA-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)C)cn1
InChIKey: KTBQVLJAADKZTA-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@H](C)C(C)(C)C)cn1
InChIKey: PYUKVRINYBQHCX-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.49, ALogP 4.25, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)N[C@@H](C)C(C)(C)C)cn1
InChIKey: PYUKVRINYBQHCX-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood preincubated for 1 hr before LPS challenge by ELISA
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 397.49, ALogP 4.25, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1C(F)(F)F
InChIKey: MPDGXLXXOQVKOB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 489.5, ALogP 4.63, HBA 6, HBD 1, PSA 98.56, QED 0.62