lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: OHYCPCMYFBOJMX-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2cccc(COc3cccc(C(=N)N)c3)c2)c1
InChIKey: DIEFVCXLDRSTET-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3Br)cc2)c(Br)c1
InChIKey: SAIITVIVBYYQJK-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 532.24, ALogP 4.94, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3I)cc2)c(I)c1
InChIKey: ZONZIKUQPOZOSN-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BPPANA as substrate after 15 to 180 mins
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 626.24, ALogP 4.62, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2c(Cl)c(Cl)c(COc3ccc(C(=N)N)cc3)c(Cl)c2Cl)cc1
InChIKey: LTYYUOSNMMCLCS-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 512.22, ALogP 6.03, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2c(Cl)c(Cl)c(Cl)c(COc3ccc(C(=N)N)cc3)c2Cl)cc1
InChIKey: BVGIVWGCSBODNN-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 512.22, ALogP 6.03, HBA 4, HBD 4, PSA 118.2, QED 0.13
Compound (SMILES): Cl.N=C(N)c1ccc(COc2cccc3c(OCc4ccc(C(=N)N)cc4)cccc23)cc1
InChIKey: CCBXOMPJHGFSJN-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(COc2cccc3c(OCc4cccc(C(=N)N)c4)cccc23)c1
InChIKey: SQBVVHQJRVILBQ-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(COc2ccc3cc(OCc4ccc(C(=N)N)cc4)ccc3c2)cc1
InChIKey: QNBLZNJEXJLNLB-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(COc2ccc3cc(OCc4cccc(C(=N)N)c4)ccc3c2)c1
InChIKey: WWQKUWQCCPVGQG-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2ccc3cc(COc4cccc(C(=N)N)c4)ccc3c2)c1
InChIKey: HIKBSRIKHBEKDQ-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(COc2ccc3ccc(OCc4ccc(C(=N)N)cc4)cc3c2)cc1
InChIKey: FROPFDDVFWXSOM-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)c3ccccc23)cc1
InChIKey: MNALZWZKBXMLOV-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)c3ccccc3c2)cc1
InChIKey: ZGMXBKPMZNPXJG-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.5, ALogP 4.57, HBA 4, HBD 4, PSA 118.2, QED 0.24
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4)c3)c2)cc1
InChIKey: FFKCGSXLPKKZJA-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.54, ALogP 5.08, HBA 4, HBD 4, PSA 118.2, QED 0.21
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4Br)c3)c2)c(Br)c1
InChIKey: JESMXUYIYCTMNQ-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 608.33, ALogP 6.6, HBA 4, HBD 4, PSA 118.2, QED 0.13
Compound (SMILES): Cl.N=C(N)c1cccc(OCc2cccc(-c3cccc(COc4cccc(C(=N)N)c4)c3)c2)c1
InChIKey: NCSWBYNRWMDSKX-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to 180 mins
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 450.54, ALogP 5.08, HBA 4, HBD 4, PSA 118.2, QED 0.21
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: PAKRXFXJKMFKPU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 227.26, ALogP 2.36, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): NC1C[C@@H]2CCCC[C@H]2CC1c1ccccc1
InChIKey: WLYIQVUZQRWOSU-FXQLRMTLSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine uptake at NET expressed in rat hypothalamic homogenate containing synaptosomes after 5 mins by scintillation counting analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 229.37, ALogP 3.7, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) measured for 15 secs by SPR analysis
Measurement: Kd = 999000 nM (pChEMBL 3)
Descriptors: MW 171.15, ALogP 1.66, HBA 3, HBD 0, PSA 54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
InChIKey: JCRIDWXIBSEOEG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): CC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@]12CO[C@@H]([C@H](n3cnc4c(=O)[nH]c(N)nc43)O1)[C@@H]2O
InChIKey: PUZJPIRXANIFKW-KMCGMKKBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of purified Hepatitis C virus NS5B polymerase S282T mutant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.22, ALogP -1.54, HBA 14, HBD 7, PSA 288.1, QED 0.18
Compound (SMILES): CNc1nc(C2(c3ccccc3)CC2)nc2c1CCNCC2
InChIKey: HXPPBMFOQWCJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 2.29, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
InChIKey: IHHALLDEDARSAL-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
InChIKey: XYHWHDGNYCZFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.34, ALogP 2.35, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): COc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: ATZHNYMZPOTUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.76, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): CNc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: VIARDDXFSMLNLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 1.8, HBA 4, HBD 2, PSA 49.84, QED 0.89
Compound (SMILES): CN(C)c1nc(Cc2ccccc2)nc2c1CCNCC2
InChIKey: MJLBRTVYQCPHTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 1.82, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): c1ccc(Cc2nc3c(c(N4CCOCC4)n2)CCNCC3)cc1
InChIKey: MRJLQHDVAIQFFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 324.43, ALogP 1.59, HBA 5, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): CNc1nc(C(C)c2ccccc2)nc2c1CCNCC2
InChIKey: RNJKYOKEWFJMSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 2.36, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(C(C)(C)c2ccccc2)nc2c1CCNCC2
InChIKey: WUDRCBZOAWVACN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.42, ALogP 2.53, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): c1cc2c3c(c[nH]c3c1)CC1CNCCN21
InChIKey: FSAALEHYCCSDSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 213.28, ALogP 1.5, HBA 2, HBD 2, PSA 31.06, QED 0.69
Compound (SMILES): CN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: SLMGXVGSOPZIFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 227.31, ALogP 1.84, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): CCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: GORHDCZLLBWZAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 241.34, ALogP 2.23, HBA 2, HBD 1, PSA 22.27, QED 0.83
Compound (SMILES): CCCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: WDTMSPNCLRUYLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 255.37, ALogP 2.62, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): CCCCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: HVAOTAPASCTPHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.39, ALogP 3.01, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): CC(C)CN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: DMGPDLSWGBDRHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 269.39, ALogP 2.87, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): CCCCCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: RJWCQAKUQRSOTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 283.42, ALogP 3.4, HBA 2, HBD 1, PSA 22.27, QED 0.87
Compound (SMILES): CC(C)CCN1CCN2c3cccc4[nH]cc(c34)CC2C1
InChIKey: FCALCRRTZHDENL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 283.42, ALogP 3.26, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): c1cc2c3c(c[nH]c3c1)CC1CN(CC3CCCCC3)CCN21
InChIKey: FKYWQYRHUAFYJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 309.46, ALogP 3.79, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): c1ccc(CN2CCN3c4cccc5[nH]cc(c45)CC3C2)cc1
InChIKey: YPDPMVCWRIXMHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.41, ALogP 3.41, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): c1ccc(-c2ccccc2CN2CCN3c4cccc5[nH]cc(c45)CC3C2)cc1
InChIKey: VJYRFSZIRUISDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.51, ALogP 5.08, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): c1ccc(-c2cccc(CN3CCN4c5cccc6[nH]cc(c56)CC4C3)c2)cc1
InChIKey: YMYDUVXFUAIERG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 379.51, ALogP 5.08, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(CN3CCN4c5cccc6[nH]cc(c56)CC4C3)cc2)cc1
InChIKey: LBALZQQRFZMPJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in CHOK1a cell membrane after 180 mins by scintillation counting analysis
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.51, ALogP 5.08, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1
InChIKey: YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5-HT2AR expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.38, ALogP 4.92, HBA 2, HBD 2, PSA 37.05, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: GJMOESWNGQCUNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.45, ALogP 2.21, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): Cc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: VXWKZRBIKLRWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: MIIIQNSWBUGKEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: XDPLLMUFCKSYAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.47, ALogP 2.52, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: NJVMNGNTGSRRDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: FRDVOZMDNOYFJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: JQUVGNFVRZWODK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.44, ALogP 2.35, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: PJALJOKVVODHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in human tsA201 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.89, ALogP 2.87, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): O=S(=O)(C1=CC=C=C=C1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: SETKOGLMFMLVIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.43, ALogP 1.92, HBA 5, HBD 1, PSA 54.34, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: UUAAWZUEHMOCBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 387.89, ALogP 2.87, HBA 5, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): COc1ccccc1S(=O)(=O)n1cc2c3c(cccc31)N1CCNCC1C2
InChIKey: NWDBPARGLORFCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)c1
InChIKey: DOBUOBAPPQDHPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc3c4c(cccc42)N2CCNCC2C3)cc1
InChIKey: JWWWFBOCQFFGBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in hamster BHK cells after 60 mins by scintillation counting analysis
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 383.47, ALogP 2.22, HBA 6, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2F)CC1
InChIKey: YHOCWZPXLDKWFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XNBKEQHQCLFXBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UBMWAMCPOIJFTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.35, ALogP 4.61, HBA 5, HBD 0, PSA 62.99, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccccc4)CC3)ccc12
InChIKey: IXMMPFRXJWSRMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.48, ALogP 3.61, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: MUTPWJCHZIMJSP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of FLAG-tagged full-length human recombinant HDAC2 expressed in baculovirus infected Sf9 cells using acetyl-lysine containing peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: CZBWGHKLVDVZHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): Cc1csc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)c1
InChIKey: JVHSVVSSADEQAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.56, ALogP 4.03, HBA 7, HBD 3, PSA 109.58, QED 0.5
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: BJYDJXHEOGYQLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.51, ALogP 3.66, HBA 6, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: BRPCQVRPLNOXLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.5, ALogP 3.8, HBA 6, HBD 3, PSA 109.58, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)cn1
InChIKey: DGUXFCHSPASYAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 2.4, HBA 8, HBD 3, PSA 127.4, QED 0.52
Compound (SMILES): Cn1cnc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CC4)CNC(=O)O5)nc3)c2)c1
InChIKey: DSWYPLARVKNCBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 2.4, HBA 8, HBD 3, PSA 127.4, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1
InChIKey: KFRBESWRZGMTJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 1.99, HBA 6, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): C=CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: XXTBGKDWFYXGDZ-KJCKJCAZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.98, ALogP 4.85, HBA 3, HBD 3, PSA 77.76, QED 0.24
Compound (SMILES): COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChIKey: LWJGMYMNSNVCEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor expressed in CHO cells assessed as increase in cAMP level incubated for 30 mins followed by agonist addition measured after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.41, ALogP 3.59, HBA 4, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2cnnn2C)cnc1N
InChIKey: GXUFIECYEKHMLD-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 343.36, ALogP 2.75, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(-c2cn(C)nc2C)cnc1N
InChIKey: WKWCRLSGXLINPN-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.43, ALogP 3.01, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2C(=O)N(C)C)c1
InChIKey: CZKOZZRYDBLSRF-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.45, ALogP 3.35, HBA 6, HBD 1, PSA 86.27, QED 0.71
Compound (SMILES): COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1
InChIKey: RXGKFHNEIKQBGI-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.41, ALogP 2.99, HBA 9, HBD 1, PSA 113.86, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2cccnc2OC)cnc1N
InChIKey: AMLQLZSHSQNJKQ-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.41, ALogP 2.77, HBA 7, HBD 2, PSA 112.25, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: BCKZYTLSGWMFTG-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 453.5, ALogP 3.59, HBA 8, HBD 1, PSA 112.99, QED 0.47
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCC2
InChIKey: JPFKGTKMTHTBAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.34, ALogP 2.58, HBA 6, HBD 2, PSA 109.84, QED 0.64
Compound (SMILES): N#Cc1[nH]nc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: IXNVIDNGIIKHPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 365.37, ALogP 2.97, HBA 6, HBD 2, PSA 109.84, QED 0.63
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCC2
InChIKey: LMZGMLCWYMKZIR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 354.39, ALogP 3.11, HBA 6, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): Cn1ncc2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1OCCCC2
InChIKey: XZDITQKBHNRUDE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.41, ALogP 3.5, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCOc2ccc(F)cc21
InChIKey: IEZBZICPLSCIAC-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 379.4, ALogP 3.15, HBA 7, HBD 1, PSA 98.98, QED 0.64
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCCOc2ccc(F)cc21
InChIKey: HSBYECUDEOYBCG-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 393.42, ALogP 3.54, HBA 7, HBD 1, PSA 98.98, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 395.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.27, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ASQDMAQHZGURLM-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.44, ALogP 3.24, HBA 6, HBD 1, PSA 86.27, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(c1)OCc1cc(F)ccc1C(=O)N(C)C2
InChIKey: KTZLYUTXTQABMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 381.41, ALogP 2.68, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: WIMIQKULKCAFMS-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 411.44, ALogP 2.94, HBA 7, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ONGPJRHQODCQNJ-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 412.43, ALogP 2.33, HBA 8, HBD 1, PSA 108.39, QED 0.65
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: OMIYERABHRFNAV-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.51, ALogP 3.6, HBA 6, HBD 1, PSA 102.59, QED 0.6
Compound (SMILES): C[C@H]1Oc2nc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: YNONWHZLPLWALE-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 456.5, ALogP 2.99, HBA 7, HBD 1, PSA 115.48, QED 0.6
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(C3CC3)nn(C)c2CN(C)C(=O)c2ccc(F)cc21
InChIKey: SBEYSILWLYDNSN-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.48, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): Cc1cnc2nc3c(n2c1)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3
InChIKey: LOLWMDGFTABZFN-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.46, ALogP 3.55, HBA 7, HBD 1, PSA 98.64, QED 0.46
Compound (SMILES): C[C@H]1Oc2nc(cnc2N)-c2c(nc3ccc(C#N)cn23)CN(C)C(=O)c2ccc(F)cc21
InChIKey: MOENETCLMCOREY-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.44, ALogP 3.11, HBA 8, HBD 1, PSA 122.43, QED 0.44
Compound (SMILES): C[N+](C)(CCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: PASGEHUZOLMKLZ-NSVAZKTRSA-O
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat recombinant GluA1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 759.98, ALogP -1.15, HBA 9, HBD 12, PSA 309.45, QED 0.02
Compound (SMILES): CN(CCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: FYFIQPOMCZFNLW-KLJDGLGGSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat recombinant GluA1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 744.94, ALogP -1.29, HBA 10, HBD 12, PSA 312.69, QED 0.03
Compound (SMILES): NCCCNCCCCNCCCNCCCN(O)CCCNC(=O)Cc1c[nH]c2ccccc12
InChIKey: LIURIBSBVUMOJS-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat recombinant GluA1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.71, ALogP 1.59, HBA 7, HBD 7, PSA 130.47, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIKey: GKCFRWPIRKUATO-GNKBHMEESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Inhibition of rat recombinant GluA1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 730.92, ALogP -1.64, HBA 10, HBD 13, PSA 321.48, QED 0.03
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OCC(C4CCCNC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: XFKBTTLKRPNYMX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): O=C(OCC(C1CCCNC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: OVBWQROKKIVGSL-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 638.82, ALogP 7.1, HBA 8, HBD 1, PSA 77.21, QED 0.17