lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccccc3OC)SC2)c1C
InChIKey: CSDGYASODCTXAJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.48, ALogP 3.74, HBA 7, HBD 2, PSA 88.07, QED 0.76
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O
InChIKey: MTDNAJKLNBSOFO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.5, ALogP 4.76, HBA 5, HBD 1, PSA 84.58, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(OC(F)F)c(OC)c1
InChIKey: BZHVDOVKFPHFTE-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.42, ALogP 3.97, HBA 5, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@]21O
InChIKey: IPJBYSCSCXDDEE-XLDPMVHQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.34, ALogP 0.21, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): NC(=O)NC(c1ccccc1)c1cccc2ccccc12
InChIKey: VDZHVNYJRHKGQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 3.6, HBA 1, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)NCCc2ccccc2)c1
InChIKey: BWMIFVKVDYIHNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.48, ALogP 2.13, HBA 8, HBD 1, PSA 91.16, QED 0.55
Compound (SMILES): CC(=O)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: SGKCLSIVSBBHCJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.31, ALogP 3.65, HBA 5, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: FWZOTNIGAMRXHS-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.48, ALogP 2.42, HBA 5, HBD 1, PSA 48.05, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccn2)cc1
InChIKey: YYLWACQAJWPICG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54716 nM (pChEMBL 4.26200008392334)
Descriptors: MW 319.39, ALogP 1.56, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: XKJZTTNNVBYRFQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.51, ALogP 4.29, HBA 5, HBD 2, PSA 92.89, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccccn3)CC2C)c1
InChIKey: OZINIXQGJCKASX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.39, ALogP 2.74, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): O=C(NCC(c1ccc2c(c1)OCO2)N1CCOCC1)C(=O)Nc1ccc(F)cc1F
InChIKey: WPTNUVNSBSHLCU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.41, ALogP 1.82, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): O=c1cc2c(nn1Cc1cccc([N+](=O)[O-])c1)-c1ccccc1CC2
InChIKey: DLLBJZZYUKMQES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 2.97, HBA 5, HBD 0, PSA 78.03, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)cc1
InChIKey: URPKVELJRWKNQS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: FluxOR potassium ion channel assay: Cell preparation: CHO-KCNQ2 cells were cultured in a 175 cm2 culture flask, and when the cells was grown to a density of 60-80%, the culture medium was removed, washed with 7 mL PBS (Phosphate Buffered Saline) once, then 3 mL 0.25% Trypsin was added to digest. After the digestion was completed, 7 mL culture medium (90% DMEM/F12+10% FBS+500 μg/mL G418) was added to neutralize, centrifugated for 3 minutes at 800 rpm. The supernatant was aspirated, then 5 mL culture medium was added to resuspend, and then the cells were counted.Cell plating: The density to 3×104/well was adjusted according to the results of cell counting. After standing at room temperature for 30 minutes, the cells were placed in a 37° C. CO2 incubator and incubated overnight for 16-18 hours. The cell density reached about 80%.Fluorescent dye incubation: The cell culture medium was discarded, 80 μL/well loading buffer was added, and the cells were incubated in dark at room temperature for 60 minutes.Compound incubation: the loading buffer was discarded, 80 μL/well prepared compound solution was added, incubated at room temperature and in dark for 20 minutes.Fluorescence data collection: FDSS/μCELL instrument for real-time fluorescence is used for signal recording, wherein excitation wavelength was 480 nm, emission wavelength was 540 nm, and signals were recorded 1 times per second, after baseline was recorded for 10 seconds, the addition of 20 μL/well stimulation buffer was started, and then the signal was continuously record until the end of 180 seconds.
Measurement: EC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1ccc(O)cc1
InChIKey: LWQIGAPFPHBXGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.37, ALogP 2.25, HBA 4, HBD 4, PSA 82.95, QED 0.3
Compound (SMILES): CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Br)cc1
InChIKey: ZFWMWIUCNBPDOG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.26, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): O=C(CSc1ccccc1)N1CCC2(CC1)OCCO2
InChIKey: NQJHFLUEOZCKTN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.39, ALogP 2.14, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1
InChIKey: JVCIKVPARMBNHY-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.5, ALogP 3.03, HBA 6, HBD 2, PSA 92.67, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(c3ncnc4onc(-c5ccc(F)cc5)c34)CC2C)c1
InChIKey: DHAJCRUETCGMHE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.46, ALogP 4.45, HBA 6, HBD 0, PSA 58.29, QED 0.5
Compound (SMILES): COCCN=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccc(C)cc1
InChIKey: ISOHVEZFLXIKDO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.56, ALogP 4.9, HBA 2, HBD 2, PSA 40.62, QED 0.24
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1
InChIKey: JKZCBSHDYCWWMM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.66, ALogP 5.97, HBA 4, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): Cc1ccccc1CCNC(=O)c1ccc2c(c1)nc1n2CCCCC1
InChIKey: XAMGBFFCCXXQTJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.46, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cc(O)c(N)c(C)c1Cl.Cl
InChIKey: FQXYFSATLRRGRO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 171.63, ALogP 2.24, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N2CCCCC2)o1
InChIKey: JFMOEPXFVFQNNI-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.37, ALogP 3.49, HBA 4, HBD 0, PSA 51.91, QED 0.85
Compound (SMILES): CC1=CC(C)C2C(=O)N(c3ccccc3)C(=O)C2C1
InChIKey: ALNZXRYEMSIDLM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.32, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): Cc1cc(=O)nc2c3ccccc3n(C(C)C(=O)NCCC(C)C)n12
InChIKey: RXAWCNCLRDGPDI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 2.68, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)NCc1ccccn1
InChIKey: LFLOIJZOCLJOSS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.82, ALogP 3.28, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): COc1ccc(-c2noc(-c3ccco3)n2)cc1OC
InChIKey: CYPIQGIKLKUTEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.26, ALogP 3.01, HBA 6, HBD 0, PSA 70.52, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccccc3c3nc(C)nn23)cc1
InChIKey: JQYYQLYCVSMJQX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 3.3, HBA 6, HBD 1, PSA 72.18, QED 0.43
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(Cc1ccncc1)C2
InChIKey: HNMYXQBCALLPKX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2
InChIKey: GQIBSHCZUYAYLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.34, ALogP 2.31, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: DBFLSARYWRLPQR-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.44, ALogP 4.89, HBA 6, HBD 1, PSA 47.79, QED 0.56
Compound (SMILES): Cc1ccc(C)c(/C(=N\N=C(N)N)C2CC2)c1
InChIKey: HYZKCQQQYGSTHR-VBKFSLOCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.31, ALogP 1.69, HBA 2, HBD 2, PSA 76.76, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cccc2c1=O
InChIKey: YISLRSIFEGJCKN-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  40200 nM (pChEMBL 4.395999908447266)
Descriptors: MW 469.5, ALogP 4.64, HBA 6, HBD 0, PSA 96.9, QED 0.32
Compound (SMILES): Cc1ccc(N2C(=O)CC3(CC4C=CC3C4)C2=O)cc1
InChIKey: YMKRBQHAGIZWOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.33, ALogP 2.84, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1cc(N)n(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)n1
InChIKey: LWTOBJGUZAYEAH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.46, ALogP 3.72, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): O=C1CN(c2ccccc2F)C(=O)CN1c1ccccc1F
InChIKey: IBHKKBQWOWEEIO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.28, ALogP 2.34, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCn1c(=O)cc(N=C2NCC(C)CN2c2cccc(Cl)c2)n(C)c1=O
InChIKey: ZONQGLOEXJHIIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.86, ALogP 1.95, HBA 5, HBD 1, PSA 71.63, QED 0.89
Compound (SMILES): COc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCn2nc(C)cc2C)cc1
InChIKey: OOTMEMBMUIJPNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.55, ALogP 3.91, HBA 6, HBD 1, PSA 73.97, QED 0.65
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: KTNJNPIHZOLWPP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 35813 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.5, ALogP 3.31, HBA 5, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(=O)NCCc2csc(-c3cccc(F)c3)n2)c1
InChIKey: DNEYPRASBLTIBO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.48, ALogP 3.86, HBA 4, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CSCCC1C(C#N)=C(N)Oc2[nH]nc(-c3cccs3)c21
InChIKey: UICRWRPTIDKAPK-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.43, ALogP 3.06, HBA 6, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: CYMYLWBGNOZJQD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.49, ALogP 3.2, HBA 5, HBD 2, PSA 96.86, QED 0.8
Compound (SMILES): CN(C)c1nccc(NCc2ccccc2)c1C#N
InChIKey: YJCNBLROEVIDMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 2.63, HBA 4, HBD 1, PSA 51.95, QED 0.91
Compound (SMILES): CC(=O)c1ccc(-n2c(S)nnc2-c2cc(-c3ccsc3)[nH]n2)cc1
InChIKey: KMMPMLDGIATRGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.46, ALogP 3.88, HBA 7, HBD 2, PSA 76.46, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: NUWGPRZWMDWNRI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 224.27, ALogP 3.01, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(=O)n(CCC(C)C)c(=O)c3cccnc32)c1
InChIKey: DTAFGFVACXNQOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.48, ALogP 2.86, HBA 6, HBD 1, PSA 85.99, QED 0.7
Compound (SMILES): Cc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: IPZHIXOXKWVMGV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.18, ALogP 3.78, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: GQRPKAMYDQZTHQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 476.6, ALogP 2.61, HBA 5, HBD 2, PSA 115.89, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: CHNBGHLERXPZGX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.79, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: YYHXIOWLHKLCJP-ZCYQVOJMSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.55, ALogP 5.03, HBA 4, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): CCOC(=O)Cn1nc(C)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1C
InChIKey: OOARRHHHGGLYMT-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.37, ALogP 2.53, HBA 7, HBD 1, PSA 116.36, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC
InChIKey: KBBGSJCWGJHTHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.5, ALogP 3.29, HBA 7, HBD 2, PSA 119.76, QED 0.55
Compound (SMILES): O=C(NCC1CCCO1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIKey: FHRXCJOJABAOBI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.78, ALogP 2.13, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=C1C=C(NCc2ccco2)CC(c2ccc(Cl)cc2)C1
InChIKey: PDOWYENUHHYGFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.77, ALogP 4.05, HBA 3, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC
InChIKey: MYZZQQNTRPYXRN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.38, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(Nc1nnc(COc2ccc(F)cc2)s1)c1cccs1
InChIKey: QFTBWWGNTOZKCL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.39, ALogP 3.57, HBA 6, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: WPRYIQPZFHYWSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.61, HBA 5, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: BSXDCWHGQWANFK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.58, ALogP 2.33, HBA 7, HBD 0, PSA 91.89, QED 0.5
Compound (SMILES): Oc1ccccc1N1CCN(C(S)=NCc2ccccc2)CC1
InChIKey: LJRJISMAHQCCFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.45, ALogP 3, HBA 3, HBD 2, PSA 39.07, QED 0.52
Compound (SMILES): Cc1ccn2cc(CCNC(=O)C3CCCCC3)nc2c1
InChIKey: CQNCBJDUMCYXAI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 2.88, HBA 3, HBD 1, PSA 46.4, QED 0.94
Compound (SMILES): O=C1NC(=O)c2c(NC(=O)C3CCCO3)cccc21
InChIKey: NFJLHTYTEFGBPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 56160 nM (pChEMBL 4.25)
Descriptors: MW 260.25, ALogP 0.69, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NNC(=O)CSc1nc2ccccc2o1
InChIKey: KHPQJZPLPLWBNG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.59, ALogP 3.53, HBA 7, HBD 4, PSA 142.43, QED 0.19
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: AADBHTMTDNASOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.3, ALogP 2.09, HBA 5, HBD 0, PSA 72.68, QED 0.43
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cc2c(O)nc3ccccc3c2n1C
InChIKey: NFVVUWPGKBLSKU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.52, ALogP 3.82, HBA 5, HBD 2, PSA 70.39, QED 0.62
Compound (SMILES): CCOc1ccccc1CNc1ccc(O)cc1
InChIKey: QRHODCFUINANGJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.31, ALogP 3.4, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4cnccn4)CC3)C2)c1
InChIKey: GILGQQWUUFWOKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 2.9, HBA 5, HBD 1, PSA 102.22, QED 0.83
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCn2c(=O)oc3ccccc32)c1
InChIKey: UTVYLBUHTWEBQN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 370.41, ALogP 3.42, HBA 6, HBD 1, PSA 82.7, QED 0.66
Compound (SMILES): CC(Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(=O)O
InChIKey: DHANXAPUOXTVQI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.86, ALogP 4.06, HBA 6, HBD 1, PSA 77.24, QED 0.61
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIKey: VSQWMMUDBUEUKV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.33, ALogP 2.67, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCCN3CCOCC3)c(C)o2)cc1
InChIKey: OBTKOYWKFGPYJG-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.57, ALogP 2.3, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N(C)CCc1c(C)nn(C)c1C
InChIKey: VLPBTMIUFWNQOD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 350.85, ALogP 3.41, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): CCSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1
InChIKey: NUIYXMJAIHXYMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 278.4, ALogP 3.15, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): Cn1nnnc1NCc1ccc(Cl)c(Cl)c1
InChIKey: UVKJMQAUUQWNPC-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 258.11, ALogP 2.13, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): Cc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: MGQUOUKEPYHCFG-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): NC(=NOC(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIKey: QWBZEMYFWMWFBB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.15, ALogP 2.83, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): COC(=O)NC(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIKey: BCPCEFULDODURQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.29, ALogP 1.05, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OKLULIJQXXSTDA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.81, ALogP 4.45, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): N#CC1C(=O)N=C(N2CCN(c3ccccc3)CC2)NC12CCCCC2
InChIKey: WTPCNJYZYTZVHC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.45, ALogP 2.14, HBA 5, HBD 1, PSA 71.73, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCCC[C@H]12
InChIKey: FQEQMASDZFXSJI-RWMBFGLXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.34, ALogP 1.82, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N
InChIKey: XZMKDJHRXVZVHQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.41, ALogP 4.34, HBA 4, HBD 1, PSA 62.12, QED 0.89
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O
InChIKey: JPBKBIUIIHCQIR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.33, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(CSC1=NCCN1)NC(c1ccccc1)c1ccccc1
InChIKey: WSWLYUWPLKLXKN-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.44, ALogP 2.58, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(NC(=O)CN3CCOCC3)ccc2Cl)cc1.Cl
InChIKey: CCBBTEAYQAIIKI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.92, ALogP 2.72, HBA 5, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: QOTMSXYEJBWVMB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.31, ALogP 3.25, HBA 4, HBD 1, PSA 64.35, QED 0.8