lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)cc3)ncc2Cl)c1
InChIKey: GBSKQQCFEIYDJF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 697.33, ALogP 6.7, HBA 8, HBD 4, PSA 114.52, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCCCNC(=O)CC5C6C[C@H]7CC5C[C@@H](C6)C7)CC4)cc3)ncc2Cl)c1
InChIKey: AQSNANWIPJERJQ-ISIHSLOPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 711.36, ALogP 7.09, HBA 8, HBD 4, PSA 114.52, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN4CCN(C(=O)CC5C6CC7CC(C6)CC5C7)CC4)c3)ncc2Cl)c1
InChIKey: FIPQMCTTXHWSOH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 658.25, ALogP 5.41, HBA 9, HBD 3, PSA 120.31, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCN(C(=O)CC5C6CC7CC(C6)CC5C7)CC4)c3)ncc2Cl)c1
InChIKey: RIWJSTAVOOCXPT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 629.21, ALogP 6.43, HBA 8, HBD 3, PSA 117.07, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCN(CCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)c3)ncc2Cl)c1
InChIKey: XGSZJYQCCGRXPI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 672.28, ALogP 6.02, HBA 9, HBD 4, PSA 129.1, QED 0.16
Compound (SMILES): CC(O)COC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-PAGQWPRBSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Enzyme Assay: The inhibitory activity of panobinostat dissolved in DMSO and that of the HP-β-CD panobinostat adduct (prepared as described in Example 1) were compared against HDAC types 1-11. Both were tested in singlicate 10-dose IC50 mode with 3-fold serial dilution starting at 10 μM against 11 HDACs.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1541.55
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2ccccc2nc2ccccc12
InChIKey: FWJRWXDDRODYHP-HYARGMPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 356.45, ALogP 4.71, HBA 3, HBD 2, PSA 49.31, QED 0.24
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using MeOSuc-Ala-Phe-Lys-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NC)c1c32
InChIKey: WSNSTMZOVLUJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 259.35, ALogP 1.46, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: GICWXRSQJWFCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 305.45, ALogP 1.64, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CC(C)C(=O)Nc1ccnc(C#Cc2ccc(Nc3ncc(C(=O)NC4CCN(C)CC4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XLFOKDXBSOXGHF-YLIUREIVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by cell-based NanoBRET assay
Measurement: EC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 610.76, ALogP 4.15, HBA 9, HBD 5, PSA 144.4, QED 0.24
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 transfected in CHO cells by automated electrophysiological analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): CCCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LEGQCJYCKBGVDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.38, ALogP 1.68, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NINJRHHFUHPYSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor IIa (unknown origin) in presence of human plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged wild-type mouse STING CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): O=C(NC1CC1)c1ccc2c3c1CCN3CCNC2
InChIKey: SODZSKFXEQWOEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 257.34, ALogP 1.04, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2c3c1CCN3CCNC2
InChIKey: AJEPZLIIZFXVEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.42, ALogP 1.96, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: PNSXVIWBVNQPSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 7936 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human PLA2G2A in recombinant human protein using Biochemical human PLA2G2A assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): Cc1c(C#Cc2nc(C(N)=O)n(-c3cccnc3)c2C)ccnc1Cl
InChIKey: STQKUEFQEVDNLU-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKB0
Assay: Inhibition of rat HCN1 in rat HCN1 overexpressing HEK293 cells using Electrophysiology recordings (rat HCN1) ( Manual whole-cell patch clamp)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 351.8, ALogP 2.43, HBA 5, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(C(F)F)cc2-c2cnc(NC(=O)C(C)C)s2)cc1
InChIKey: YOOKRVNCYQFKCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human MAPK9 in HEK293 cells using NanoBRET Target Engagement (MAPK9)
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 431.47, ALogP 4.65, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse PLA2G5 in recombinant mouse protein using Biochemical mouse PLA2G5 assay ( Substrate: Red/Green BODIPY® PC-A2; PLA2-G5-dependent increase in BODIPY® FL fluorescence emission was measured in a Pherastar plate reader (BMG) at excitation and dual emission\nwavelengths of 485 nm and 530/590 nm, respectively.)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1nn(CC(=O)Nc2ccc3nncn3n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIKey: DYDFSGCLYIZSAQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of mouse NRLP3 in Splenocytes from C57BL/6 mice using Mouse splenocytes assay (IL1-beta inhibition) ( LPS-primed splenocytes from C57BL/6 mice were treated with 5 mM ATP in the presence of a dose response of JNJ-79883960. After 1 h, supernatant was collected and levels of IL-1β were determined using MSD.)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.37, ALogP 1.56, HBA 9, HBD 1, PSA 110.31, QED 0.52
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21
InChIKey: AWQSKLYWVWEYKB-KNTRCKAVSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): C[C@@H]1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(P(=O)(O)O)nc4ccccc41)C3)C2
InChIKey: AJXBAMWKPJMGCW-SZBYDGSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In Vitro Mu-Opioid Receptor Binding Assay: μ-Opioid Receptor Binding Assay Procedures: Radioligand binding assays were conducted using freshly thawed membranes expressing human μ-receptors (Perkin Elmer, Shelton, Conn.). Radioligand dose-displacement binding assays for human μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20 mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hr at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 500 μL of ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50 μL/well), and plates were counted using a Packard Top-Count for 1 min/well. The data were analyzed using the one-site competition curve fitting functions in GraphPad PRISM v. 3.0 (San Diego, Calif.), or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.57, ALogP 3.97, HBA 5, HBD 2, PSA 95.66, QED 0.64
Compound (SMILES): CCOP(=O)(/C=C/c1nc2c(n([C@H]3C[C@H]4CCC[C@@H](C3)N4[C@H]3C[C@@H]4C[C@@H](C)C[C@@H](C4)C3)c1=O)=CCC=2)OCC
InChIKey: FAQBLGWGXUOOGG-LDENTYMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In Vitro Mu-Opioid Receptor Binding Assay: μ-Opioid Receptor Binding Assay Procedures: Radioligand binding assays were conducted using freshly thawed membranes expressing human μ-receptors (Perkin Elmer, Shelton, Conn.). Radioligand dose-displacement binding assays for human μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20 mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hr at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 500 μL of ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50 μL/well), and plates were counted using a Packard Top-Count for 1 min/well. The data were analyzed using the one-site competition curve fitting functions in GraphPad PRISM v. 3.0 (San Diego, Calif.), or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.7, ALogP 5.22, HBA 7, HBD 0, PSA 73.66, QED 0.41
Compound (SMILES): C[C@@H]1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(/C=C/P(=O)(O)O)nc4ccccc41)C3)C2
InChIKey: GWUUNKXMMADFKY-XBIYMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In Vitro Mu-Opioid Receptor Binding Assay: μ-Opioid Receptor Binding Assay Procedures: Radioligand binding assays were conducted using freshly thawed membranes expressing human μ-receptors (Perkin Elmer, Shelton, Conn.). Radioligand dose-displacement binding assays for human μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20 mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hr at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 500 μL of ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50 μL/well), and plates were counted using a Packard Top-Count for 1 min/well. The data were analyzed using the one-site competition curve fitting functions in GraphPad PRISM v. 3.0 (San Diego, Calif.), or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.6, ALogP 5.32, HBA 5, HBD 2, PSA 95.66, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(CCP(=O)(O)O)nc4ccccc41)C3)C2
InChIKey: PSYXPVKXUPRUNH-PHWOVJDESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In Vitro Mu-Opioid Receptor Binding Assay: μ-Opioid Receptor Binding Assay Procedures: Radioligand binding assays were conducted using freshly thawed membranes expressing human μ-receptors (Perkin Elmer, Shelton, Conn.). Radioligand dose-displacement binding assays for human μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20 mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hr at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 500 μL of ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50 μL/well), and plates were counted using a Packard Top-Count for 1 min/well. The data were analyzed using the one-site competition curve fitting functions in GraphPad PRISM v. 3.0 (San Diego, Calif.), or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.62, ALogP 4.89, HBA 5, HBD 2, PSA 95.66, QED 0.55
Compound (SMILES): CC1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(P(=O)(O)OCOC(=O)c4ccccc4)nc4ccccc41)C3)C2
InChIKey: DGUBECAMYJKRNF-SWEUAHBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In Vitro Mu-Opioid Receptor Binding Assay: μ-Opioid Receptor Binding Assay Procedures: Radioligand binding assays were conducted using freshly thawed membranes expressing human μ-receptors (Perkin Elmer, Shelton, Conn.). Radioligand dose-displacement binding assays for human μ-opioid receptors used 0.2 nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20 mg membrane protein/well in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 1-2 hr at about 25° C. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard, Meriden, Conn.) presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Brandel, Gaithersburg, Md.) followed by performing three filtration washes with 500 μL of ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. BetaScint scintillation cocktail (Wallac, Turku, Finland) was added (50 μL/well), and plates were counted using a Packard Top-Count for 1 min/well. The data were analyzed using the one-site competition curve fitting functions in GraphPad PRISM v. 3.0 (San Diego, Calif.), or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 619.7, ALogP 5.81, HBA 8, HBD 1, PSA 110.96, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)cc3OC)ncc2Cl)c1
InChIKey: FSWBGVBPIRUITJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 7954 nM (pChEMBL 5.099999904632568)
Descriptors: MW 713.33, ALogP 6.32, HBA 9, HBD 4, PSA 123.75, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)cc3OC)ncc2Cl)c1
InChIKey: SMOCLDXHZDBGAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 727.35, ALogP 6.71, HBA 9, HBD 4, PSA 123.75, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)cc3)ncc2Cl)c1
InChIKey: GBSKQQCFEIYDJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 697.33, ALogP 6.7, HBA 8, HBD 4, PSA 114.52, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCCCNC(=O)CC5C6C[C@H]7CC5C[C@@H](C6)C7)CC4)cc3)ncc2Cl)c1
InChIKey: AQSNANWIPJERJQ-ISIHSLOPSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 711.36, ALogP 7.09, HBA 8, HBD 4, PSA 114.52, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCN4CCN(C(=O)CC5C6CC7CC(C6)CC5C7)CC4)c3)ncc2Cl)c1
InChIKey: FIPQMCTTXHWSOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 658.25, ALogP 5.41, HBA 9, HBD 3, PSA 120.31, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCN(C(=O)CC5C6CC7CC(C6)CC5C7)CC4)c3)ncc2Cl)c1
InChIKey: RIWJSTAVOOCXPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 629.21, ALogP 6.43, HBA 8, HBD 3, PSA 117.07, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C4CCN(CCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)c3)ncc2Cl)c1
InChIKey: XGSZJYQCCGRXPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Activity Assay: The in vitro activity of the compounds described herein in inhibiting JAK3 and other kinases were obtained using an INVITROGEN Select Screening assay as known in the art.
Measurement: IC50 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 672.28, ALogP 6.02, HBA 9, HBD 4, PSA 129.1, QED 0.16
Compound (SMILES): CC(O)COC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-PAGQWPRBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assay: The inhibitory activity of panobinostat dissolved in DMSO and that of the HP-β-CD panobinostat adduct (prepared as described in Example 1) were compared against HDAC types 1-11. Both were tested in singlicate 10-dose IC50 mode with 3-fold serial dilution starting at 10 μM against 11 HDACs.
Measurement: IC50 = 7.49 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1541.55
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of TPA (unknown origin) using CH3SO2-D-Phe-Gly-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NC)c1c32
InChIKey: WSNSTMZOVLUJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 1.46, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NINJRHHFUHPYSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) in presence of human plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to N-terminal 6xHis-tagged human STING R232H mutant CTD extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by ITC assay
Measurement: Kd = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCOCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: OGBIDZLQWUZWKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 8721 nM (pChEMBL 5.059999942779541)
Descriptors: MW 673.88, ALogP 5.27, HBA 8, HBD 3, PSA 116, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O
InChIKey: MCRYHLVCWMBOMQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.58, ALogP 1.38, HBA 13, HBD 2, PSA 168.67, QED 0.22
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human PLA2G10 in recombinant human protein using Biochemical human PLA2G10 assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): Cc1c(C#Cc2nc(C(N)=O)n(-c3cccnc3)c2C)ccnc1Cl
InChIKey: STQKUEFQEVDNLU-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL51
Assay: Inhibition of human HCN2 in HCN2 overexpressing HEK293 cells (tetracycline inducible) using Automated patch clamp after a single hyperpolarizing pulse -100 mV (HCN2)
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 351.8, ALogP 2.43, HBA 5, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): C=CC(=O)Nc1ccc(-n2nc(C(F)F)cc2-c2cnc(NC(=O)C(C)C)s2)cc1
InChIKey: YOOKRVNCYQFKCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human MAPK10 in HEK293 cells using NanoBRET Target Engagement (MAPK10)
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 431.47, ALogP 4.65, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51433
Assay: Inhibition of rat PLA2G5 in recombinant rat protein using Biochemical rat PLA2G5 assay ( Substrate: Red/Green BODIPY® PC-A2; PLA2-G5-dependent increase in BODIPY® FL fluorescence emission was measured in a Pherastar plate reader (BMG) at excitation and dual emission\nwavelengths of 485 nm and 530/590 nm, respectively.)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.45, ALogP 2.84, HBA 4, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O.Cl
InChIKey: GLMUAFMGXXHGLU-CGZJLBCRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 9385 nM (pChEMBL 5.03000020980835)
Descriptors: MW 457.48, ALogP 0.19, HBA 9, HBD 5, PSA 164.63, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=N/Nc2ccccc2O)c2ccccc21
InChIKey: AWQSKLYWVWEYKB-KNTRCKAVSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  378 nM (pChEMBL 6.422999858856201)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): C[C@@H]1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(P(=O)(O)O)nc4ccccc41)C3)C2
InChIKey: AJXBAMWKPJMGCW-SZBYDGSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In Vitro Kappa-Opioid Receptor Binding Assay: κ-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kappa opioid receptor (kappa) (cloned in house) were prepared by lysing cells in ice cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10 mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration of 1-3 mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as a standard. Aliquots of kappa receptor membranes were stored at −80° C. Radioligand dose displacement assays used 0.4-0.8 nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 μg membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 L binding buffer (5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 μM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25° C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma-Aldrich). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 1-2 hours. Fifty μL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.57, ALogP 3.97, HBA 5, HBD 2, PSA 95.66, QED 0.64
Compound (SMILES): CCOP(=O)(/C=C/c1nc2c(n([C@H]3C[C@H]4CCC[C@@H](C3)N4[C@H]3C[C@@H]4C[C@@H](C)C[C@@H](C4)C3)c1=O)=CCC=2)OCC
InChIKey: FAQBLGWGXUOOGG-LDENTYMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In Vitro Kappa-Opioid Receptor Binding Assay: κ-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kappa opioid receptor (kappa) (cloned in house) were prepared by lysing cells in ice cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10 mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration of 1-3 mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as a standard. Aliquots of kappa receptor membranes were stored at −80° C. Radioligand dose displacement assays used 0.4-0.8 nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 μg membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 L binding buffer (5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 μM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25° C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma-Aldrich). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 1-2 hours. Fifty μL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.7, ALogP 5.22, HBA 7, HBD 0, PSA 73.66, QED 0.41
Compound (SMILES): C[C@@H]1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(/C=C/P(=O)(O)O)nc4ccccc41)C3)C2
InChIKey: GWUUNKXMMADFKY-XBIYMARFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In Vitro Kappa-Opioid Receptor Binding Assay: κ-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kappa opioid receptor (kappa) (cloned in house) were prepared by lysing cells in ice cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10 mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration of 1-3 mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as a standard. Aliquots of kappa receptor membranes were stored at −80° C. Radioligand dose displacement assays used 0.4-0.8 nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 μg membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 L binding buffer (5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 μM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25° C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma-Aldrich). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 1-2 hours. Fifty μL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.6, ALogP 5.32, HBA 5, HBD 2, PSA 95.66, QED 0.54
Compound (SMILES): C[C@@H]1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(CCP(=O)(O)O)nc4ccccc41)C3)C2
InChIKey: PSYXPVKXUPRUNH-PHWOVJDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In Vitro Kappa-Opioid Receptor Binding Assay: κ-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kappa opioid receptor (kappa) (cloned in house) were prepared by lysing cells in ice cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10 mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration of 1-3 mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as a standard. Aliquots of kappa receptor membranes were stored at −80° C. Radioligand dose displacement assays used 0.4-0.8 nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 μg membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 L binding buffer (5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 μM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25° C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma-Aldrich). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 1-2 hours. Fifty μL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.62, ALogP 4.89, HBA 5, HBD 2, PSA 95.66, QED 0.55
Compound (SMILES): CC1C[C@@H]2C[C@H](C1)C[C@H](N1[C@@H]3CCC[C@H]1C[C@@H](n1c(=O)c(P(=O)(O)OCOC(=O)c4ccccc4)nc4ccccc41)C3)C2
InChIKey: DGUBECAMYJKRNF-SWEUAHBUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In Vitro Kappa-Opioid Receptor Binding Assay: κ-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kappa opioid receptor (kappa) (cloned in house) were prepared by lysing cells in ice cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10 mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000×g for 15 min at 4° C. and pellets resuspended in hypotonic buffer to a final concentration of 1-3 mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as a standard. Aliquots of kappa receptor membranes were stored at −80° C. Radioligand dose displacement assays used 0.4-0.8 nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 μg membrane protein (recombinant kappa opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 L binding buffer (5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 10 μM unlabeled naloxone or U69,593. All reactions were performed in 96-well polypropylene plates for 1 h at a temperature of about 25° C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma-Aldrich). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 200 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 1-2 hours. Fifty μL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 619.7, ALogP 5.81, HBA 8, HBD 1, PSA 110.96, QED 0.2
Compound (SMILES): CC(O)COC[C@H]1O[C@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@@H]1[C@@H](O)[C@@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-PAGQWPRBSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Enzyme Assay: The inhibitory activity of panobinostat dissolved in DMSO and that of the HP-β-CD panobinostat adduct (prepared as described in Example 1) were compared against HDAC types 1-11. Both were tested in singlicate 10-dose IC50 mode with 3-fold serial dilution starting at 10 μM against 11 HDACs.
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1541.55
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCS(C)(=O)=O
InChIKey: CJXHOHJDCJCNHI-HNNXBMFYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein (unknown origin) using H-Pro-Phe-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 592.12, ALogP 1.5, HBA 9, HBD 2, PSA 156.02, QED 0.37
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes preincubated for 30 mins followed by NADPH addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NINJRHHFUHPYSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome pre-incubated with compound for 5 mins followed NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa using Boc-Val-Pro-Arg-AMC as substrate measured for 20 mins in presence of rabbit plasma by ecarin reagent based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34