lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(=O)O
InChIKey: HFWBWYBUJIGCHA-PUECVXPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.4, ALogP 2.78, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): CCOC(=O)C(CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: OGDWXWBIBPAPBH-RMIAVFTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-Deltorphin from DOR in male Sprague-Dawley rat brain membrane assessed as inhibition constant incubated for 45 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 4.26, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): COc1cc2sc(C(=O)NCC3(C(=O)O)CCC3)c(F)c2cc1OC
InChIKey: DSAJPUPLBNWVQW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at mouse STING expressed in human THP1-Dual cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Luc4 based microplate reader
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 367.4, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CNc1ncc(C(F)(F)F)cn1
InChIKey: MMHYOHYLSFWJJB-ZDUSSCGKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human HCRTR2 using OX2 ANTA IP2 ( Activation of the orexin receptors expressed in cell lines results in an increase in intracellular IP3 concentration. IP1, a downstream metabolite of IP3, accumulates in cells following receptor activation and is stable in the presence of LiCl. Using Cisbio™`s HTRF technology with Lumi4TM-Tb cryptate and a suited fluorescence plate reader, this functional response is detectable and quantifiable.)
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.42, ALogP 4.05, HBA 6, HBD 1, PSA 83.9, QED 0.55
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(=O)N(C)C)CC3)cc2)ccn1
InChIKey: WURMOCOMRIDARO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Binding affinity to human PLA2G5 using SPR (PLA2G5) ( in presence of 10mM Ca2+, pH 4.5)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.44, HBA 4, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): CN(CC(C)(C)Nc1ncc(C(F)(F)F)cn1)C(=O)c1cccc(F)c1-n1nccn1
InChIKey: ODQDVAHMMNFXKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human HCRTR2 using OX2 ANTA IP2 ( Activation of the orexin receptors expressed in cell lines results in an increase in intracellular IP3 concentration. IP1, a downstream metabolite of IP3, accumulates in cells following receptor activation and is stable in the presence of LiCl. Using Cisbio™`s HTRF technology with Lumi4TM-Tb cryptate and a suited fluorescence plate reader, this functional response is detectable and quantifiable.)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 437.4, ALogP 3.18, HBA 7, HBD 1, PSA 88.83, QED 0.6
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), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 in HCN1 overexpressing HEK293 cells (tetracycline inducible) using Automated patch clamp after 50 hyperpolarizing pulses of -100 mV (HCN1) ( Simulation of use dependency (UD))
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to human AAK1 in HEK293 cells using NanoBRET Target Engagement (AAK1)
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 431.47, ALogP 4.65, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)cc1
InChIKey: DQRZNYPHOWVXPQ-YDUPODKQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS in GP5d cells using Cellular proliferation (GP5d cells) ( CellTiterGlo assay, 5 days)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1019.27
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of Transporter, Norepinephrine (NET) at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_204410)
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
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), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of human NRLP3 in Whole blood  using Whole blood assay (IL1-beta inhibition) ( Human fresh whole blood was primed with 100 ng/ml LPS for 2 h followed by 5 mM ATP for another 3 h in the presence of JNJ-79883960. Plasma is collected by centrifugation of the blood for 15 min at 2000 × g and used to determine levels of IL-1β by MSD. Blood from three independent healthy donors was used.)
Measurement: IC50 = 2663 nM (pChEMBL 5.579999923706055)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 10879 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): O=C(O)CO/N=C/c1nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2[C@H]1CC[C@@H]2CCC[C@H]1C2
InChIKey: ULRUOYDBURNDMF-LEQSFRPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In Vitro ORL-1 Receptor Binding Assay: ORL-1 Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Receptor Biology) 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 1-3 mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as a standard. Aliquots of the ORL-1 receptor membranes were stored at −80° C.Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated 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 three filtration washes with 500 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hrs. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well. The data from screening and dose-displacement experiments were analyzed using Microsoft Excel and the curve fitting functions in GraphPad PRISM¿, v. 3.0, respectively, or an in-house function for one-site competition curve-fitting.
Measurement: Ki = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.61, ALogP 5, HBA 6, HBD 1, PSA 79.95, QED 0.48
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In Vitro Delta-Opioid Receptor Binding Assay: δ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement assays used 0.2 nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20 μg membrane protein (recombinant delta opioid receptor expressed in CHO-K1 cells; Perkin Elmer) in a final volume of 500 μL binding buffer (5 mM MgCl2, 5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 μM unlabeled naloxone. All reactions were performed in 96-deep 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 500 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: Ki = 2040 nM (pChEMBL 5.690000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In Vitro Delta-Opioid Receptor Binding Assay: δ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement assays used 0.2 nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20 μg membrane protein (recombinant delta opioid receptor expressed in CHO-K1 cells; Perkin Elmer) in a final volume of 500 μL binding buffer (5 mM MgCl2, 5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 μM unlabeled naloxone. All reactions were performed in 96-deep 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 500 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: Ki = 3982 nM (pChEMBL 5.400000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In Vitro Delta-Opioid Receptor Binding Assay: δ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement assays used 0.2 nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20 μg membrane protein (recombinant delta opioid receptor expressed in CHO-K1 cells; Perkin Elmer) in a final volume of 500 μL binding buffer (5 mM MgCl2, 5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 μM unlabeled naloxone. All reactions were performed in 96-deep 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 500 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: Ki = 5589 nM (pChEMBL 5.25)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In Vitro Delta-Opioid Receptor Binding Assay: δ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement assays used 0.2 nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20 μg membrane protein (recombinant delta opioid receptor expressed in CHO-K1 cells; Perkin Elmer) in a final volume of 500 μL binding buffer (5 mM MgCl2, 5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 μM unlabeled naloxone. All reactions were performed in 96-deep 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 500 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: Ki = 5908 nM (pChEMBL 5.230000019073486)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In Vitro Delta-Opioid Receptor Binding Assay: δ-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement assays used 0.2 nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20 μg membrane protein (recombinant delta opioid receptor expressed in CHO-K1 cells; Perkin Elmer) in a final volume of 500 μL binding buffer (5 mM MgCl2, 5% DMSO, 50 mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 μM unlabeled naloxone. All reactions were performed in 96-deep 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 500 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: Ki = 5295 nM (pChEMBL 5.28000020980835)
Descriptors: MW 619.7, ALogP 5.81, HBA 8, HBD 1, PSA 110.96, QED 0.2
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNCC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: OSAGKLJJKHXSPT-ZFOACGMSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: HTRF assay: PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous time resolved fluorescence resonance energy transfer (TR-FRET) assay from Perkin Elmer. The assay is based on the competition between the europium (Eu) chelate-labeled cAMP tracer and sample cAMP for binding sites on cAMP-specific monoclonal antibodies (mAb) labelled with the ULight dye. The assay is carried out in 384-well low volume plates in a volume of 10 μl. Human recombinant PDE4B2 (80 pM) is incubated for 2 h with 3 nM cAMP in buffer containing 1×HBSS, 5 mM HEPES, 3 mM MgCl2, 0.1% BSA, pH 7.4 with or without test compounds. The enzymatic reactions are efficiently stopped by the addition of 500 μM IBMX present in the combined Stop/Detection buffer containing europium (Eu) chelate-labeled cAMP tracer and cAMP-specific monoclonal antibodies (mAb) labelled with the ULight dye. Samples are then further incubated for 1 h before plates are read at ex 340 nm and em at 665 nm and 615 nm on an EnVision reader. IC50 values are determined from competition curves using a non-linear curve fitting program.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 754.73, ALogP 6.53, HBA 10, HBD 1, PSA 113.27, QED 0.09
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
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 = 8336 nM (pChEMBL 5.079999923706055)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
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 = 3110 nM (pChEMBL 5.510000228881836)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
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 = 1215 nM (pChEMBL 5.920000076293945)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
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 = 415 nM (pChEMBL 6.380000114440918)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
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 = 1371 nM (pChEMBL 5.860000133514404)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
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 = 3176 nM (pChEMBL 5.5)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
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 = 1443 nM (pChEMBL 5.840000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
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 = 567 nM (pChEMBL 6.25)
Descriptors: MW 1541.55
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)N1CCC(C(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: CHCZCWWFRWSTTR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 710.23, ALogP 3.43, HBA 9, HBD 4, PSA 184.41, QED 0.09
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2ccccc2nc2ccccc12
InChIKey: FWJRWXDDRODYHP-HYARGMPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 356.45, ALogP 4.71, HBA 3, HBD 2, PSA 49.31, QED 0.24
Compound (SMILES): CS(=O)(=O)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: MCMCBMDPIAFAGY-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 535.5, ALogP 5.07, HBA 6, HBD 1, PSA 76.46, QED 0.49
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: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor XIa (unknown origin) using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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 = 38 nM (pChEMBL 7.420000076293945)
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 incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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 UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by cell-based NanoBRET assay
Measurement: EC50 = 2.41 nM (pChEMBL 8.619999885559082)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2 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 incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 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 = 2970 nM (pChEMBL 5.53000020980835)
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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of TPA (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING R293Q mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)cc1
InChIKey: RROHFAMTJWNPIZ-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological assay
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 528.46, ALogP 6.35, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): C[C@@H]1Sc2ccc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JPIVGCXTBICJPR-HNNXBMFYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human PBMC cells assessed as IFNbeta release incubated for 6 hrs by ELISA
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.53, ALogP 5.92, HBA 6, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(C(=O)O)c1ccccc1
InChIKey: OVNALGNCGKVPKO-RMIAVFTNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 4.57, HBA 3, HBD 2, PSA 60.77, QED 0.75
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 incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
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): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCC(=O)O
InChIKey: CPPVATBLPQLJSW-PJQXDXOGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 289.38, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.9
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 incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
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 incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 0.92, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC(=O)O
InChIKey: HFWBWYBUJIGCHA-PUECVXPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.4, ALogP 2.78, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): CCOC(=O)C(CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: OGDWXWBIBPAPBH-RMIAVFTNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in male Dunkin-Hartley guinea pig brain membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 4.26, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
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: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human PLA2G7 in recombinant human protein using Biochemical human PLA2G7 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), Homo sapiens
UniProt: O60741
Assay: Inhibition of human HCN1 in HCN1 overexpressing HEK293 cells (tetracycline inducible) using Electrophysiology recordings (human HCN1) ( Manual whole-cell patch clamp)
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human MAPK8 in HEK293 cells using NanoBRET Target Engagement (MAPK8)
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 431.47, ALogP 4.65, HBA 6, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)cc1
InChIKey: DQRZNYPHOWVXPQ-YDUPODKQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS in SW620 cells using Cellular proliferation (SW620 cells) ( CellTiterGlo assay, 5 days)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1019.27
Compound (SMILES): CCNc1cc(C#Cc2ccc(OC3CCN(C(N)=O)CC3)cc2)ccn1
InChIKey: HRGRJDHSOFOGNO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human PLA2G5 in recombinant human protein using Biochemical human 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 = 7 nM (pChEMBL 8.149999618530273)
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 BMDMs from C57BL/6 mice using BMDM cell assay (IL1-beta inhibition) ( LPS-primed BMDMs from C57BL/6 mice were treated with 20 μM Nig in the presence of JNJ-79883960. After 1 h, supernatant was collected and levels of IL-1β were determined using MSD.)
Measurement: IC50 = 247.1 nM (pChEMBL 6.610000133514404)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 663 nM (pChEMBL 6.179999828338623)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: In Vitro ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated 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 three filtration washes with 500 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well. The data from screening and dose-displacement experiments were analyzed using Microsoft Excel and the curve fitting functions in GraphPad PRISM, v. 3.0, respectively, or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 2.49 nM (pChEMBL 8.600000381469727)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: In Vitro ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated 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 three filtration washes with 500 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well. The data from screening and dose-displacement experiments were analyzed using Microsoft Excel and the curve fitting functions in GraphPad PRISM, v. 3.0, respectively, or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 2.32 nM (pChEMBL 8.630000114440918)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: In Vitro ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated 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 three filtration washes with 500 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well. The data from screening and dose-displacement experiments were analyzed using Microsoft Excel and the curve fitting functions in GraphPad PRISM, v. 3.0, respectively, or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: In Vitro ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated 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 three filtration washes with 500 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well. The data from screening and dose-displacement experiments were analyzed using Microsoft Excel and the curve fitting functions in GraphPad PRISM, v. 3.0, respectively, or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 3.94 nM (pChEMBL 8.399999618530273)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: In Vitro ORL-1 Receptor Binding Assay: Radioligand binding assays (screening and dose-displacement) used 0.1 nM [3H]-nociceptin (NEN; 87.7 Ci/mmole) with 10-20 μg membrane protein in a final volume of 500 μL binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Non-specific binding was determined in the presence of 10 nM unlabeled nociceptin (American Peptide Company). All reactions were performed in 96-deep well polypropylene plates for 1 h at about 25° C. Binding reactions were terminated 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 three filtration washes with 500 μL ice-cold binding buffer. Filter plates were subsequently dried at 50° C. for 2-3 hours. Fifty μL/well scintillation cocktail (BetaScint; Wallac) was added and plates were counted in a Packard Top-Count for 1 min/well. The data from screening and dose-displacement experiments were analyzed using Microsoft Excel and the curve fitting functions in GraphPad PRISM, v. 3.0, respectively, or an in-house function for one-site competition curve-fitting.
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 619.7, ALogP 5.81, HBA 8, HBD 1, PSA 110.96, QED 0.2
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNCC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: OSAGKLJJKHXSPT-ZFOACGMSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are incubated with 0.52 nM Scopolamine Methyl Chloride, [N-methyl-3H] with or without test compounds, or a saturating concentration of Atropine (5 μM) for the determination of non-specific binding. The assay is carried out in 96-well polypropylene plates in a volume of 250 μl. The assay buffer used is 50 mM Tris-HCl, 154 mM NaCl (pH 7.4). The final assay concentration of DMSO is 0.5% (v/v). The plates are sealed and incubated for 2 h at room temperature on an orbital shaker (slow speed). Membranes are harvested onto 96-well unifilter GF/C filter plates pre-treated with 0.5% polyethyleneimine (v/v), using a filter manifold, washed four times with 2000 of assay buffer. The plates are dried before addition of 50 μl of microscint-0, sealed then read in a Trilux Microbeta scintillation counter. IC50 values are determined from competition curves using a non-linear curve fitting program. Ki values are calculated from IC50 values by the Cheng and Prusoff equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 754.73, ALogP 6.53, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)cc3OC)ncc2Cl)c1
InChIKey: FSWBGVBPIRUITJ-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 = 2992 nM (pChEMBL 5.519999980926514)
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: 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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 727.35, ALogP 6.71, HBA 9, HBD 4, PSA 123.75, QED 0.1