lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)n2cnnc2n1
InChIKey: KXPIQTSUWHLGQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.36, ALogP 1.76, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)NCCC3=CCCCC3)c2=O)cc1
InChIKey: IMOLUXDGVPXNJS-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 484.6, ALogP 4.27, HBA 6, HBD 1, PSA 78.03, QED 0.42
Compound (SMILES): COc1cc2[nH]c3c(OC)ncnc3c2cc1OC
InChIKey: ONMNQFROIMFVDK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.26, ALogP 2.14, HBA 5, HBD 1, PSA 69.26, QED 0.78
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: VMDUCPOPDXAKQX-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 390.48, ALogP 3.04, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CC1Cc2cc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)ccc2N1C(=O)C1CC1
InChIKey: WJCSNFGAFCZPAS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.5, ALogP 3.32, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)Cn3cnnn3)C2)cc1
InChIKey: MFADBUIBSZEHCD-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 345.43, ALogP 1.52, HBA 7, HBD 0, PSA 80.98, QED 0.6
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2C)cs1
InChIKey: PJJGCSOCNPBPPD-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 349.46, ALogP 4.36, HBA 4, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): COc1cc(C(=O)Oc2ccc3c(c2)OCC3=O)cc(OC)c1OC
InChIKey: JAWBHVDMHTXOQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.32, ALogP 2.51, HBA 7, HBD 0, PSA 80.29, QED 0.61
Compound (SMILES): CN1C(C(=O)NC(C)(C)C)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O
InChIKey: WYGZWQBCDLFIBB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 365.41, ALogP 1.19, HBA 5, HBD 1, PSA 97.3, QED 0.85
Compound (SMILES): N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2
InChIKey: UHVJKOBQDZBVID-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 364.85, ALogP 3.67, HBA 4, HBD 2, PSA 90.19, QED 0.86
Compound (SMILES): COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCOCC2)cc1OC.Cl
InChIKey: GKPYBYLWTWTHQP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.48, ALogP 4, HBA 6, HBD 0, PSA 48.23, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1C
InChIKey: GJBWUGVDZNIVKX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 420.54, ALogP 3.52, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1
InChIKey: GDJMDNKIUMOLIR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.48, ALogP 3.58, HBA 6, HBD 0, PSA 86.95, QED 0.67
Compound (SMILES): CC(Cc1cccs1)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QPAGAQRWIDYNBG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.36, ALogP 3.41, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: POXVMECVQWMVMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.51, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIKey: DWUNKPPXSDKTGQ-JXMROGBWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.38, ALogP 3.47, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): COCCCNC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIKey: PHZNVZQXTLLUPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.68, ALogP 2.75, HBA 4, HBD 2, PSA 59.59, QED 0.42
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: AGYRBQYCZOBZRO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.53, ALogP 2.96, HBA 6, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Sc1nnc(CSc2nc3ccccc3s2)n1C1CCCCC1
InChIKey: LLPRUPUFKSSBQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.55, ALogP 4.97, HBA 7, HBD 1, PSA 43.6, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)sc(C)c1C
InChIKey: UEPOYFGWGJDSDK-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 405.86, ALogP 4.55, HBA 6, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc3nc(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1
InChIKey: AZISUYXEBPXJHH-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 465.48, ALogP 6.5, HBA 4, HBD 2, PSA 63.25, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)Cc2ccccc2)cc1
InChIKey: WEYBBDWCCMFYHR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.36, ALogP 2.08, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: OLMWYXUZRAPQKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.92, ALogP 4.16, HBA 6, HBD 0, PSA 82.14, QED 0.5
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1
InChIKey: VEWKXSZAFCNVAX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 2.23, HBA 7, HBD 0, PSA 82.67, QED 0.51
Compound (SMILES): CCOc1ccc(Cc2c(O)nc(O)nc2O)cc1
InChIKey: RCDBCKRCWSWCQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.26, ALogP 1.58, HBA 6, HBD 3, PSA 95.7, QED 0.77
Compound (SMILES): Cc1sc(NC(=O)CN2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1
InChIKey: CWXFBBLKWFGUOA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 464.57, ALogP 4.49, HBA 5, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCCC1
InChIKey: OXQCYOROSMTBCB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.32, ALogP 2.78, HBA 4, HBD 0, PSA 50.5, QED 0.88
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: WLQXFGYAWGDBFZ-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 449.37, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(Cl)c4C)c32)cc1OC
InChIKey: TWFODXGYGVDAPH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 480.95, ALogP 4.42, HBA 7, HBD 1, PSA 87.38, QED 0.44
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1.Cl.Cl.Cl
InChIKey: CPUHORIUXPQCHW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.59, ALogP 4.89, HBA 7, HBD 3, PSA 91.99, QED 0.43
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1
InChIKey: ITIAMQIVKAYUNF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.57, ALogP 4.06, HBA 4, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cl)s1)C1CCC(=O)N(CCc2ccccn2)C1
InChIKey: QEWIECWZTJMODU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.9, ALogP 2.89, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Br)o1
InChIKey: DNHPSFFFALGDEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.15, ALogP 3.01, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): COCCn1cnnc1SCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIKey: VJQKHPGJBZKQMM-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 381.41, ALogP 1.88, HBA 9, HBD 1, PSA 121.41, QED 0.4
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: ZVNJMYWCXADFBF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.23, ALogP 2.22, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): O=C(O)CCC(=O)NNC(=O)CCC(=O)NCc1ccccc1
InChIKey: KYLZIUXMQGTXAY-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 321.33, ALogP 0.1, HBA 4, HBD 4, PSA 124.6, QED 0.51
Compound (SMILES): CN1C/C(=C/c2ccc(B(O)O)cc2)C(=O)/C(=C/c2ccc(B(O)O)cc2)C1
InChIKey: SRPIKXGUPAKTIZ-VRNBXGKJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.01
Compound (SMILES): Cl.NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccccc2[n+]1[O-]
InChIKey: RVTKSOHOWXQDNZ-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 379.25, ALogP 2.74, HBA 5, HBD 2, PSA 100.98, QED 0.31
Compound (SMILES): CC(C)CC(=O)c1c[nH]c(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: VUXBWXANWMUYOU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.47, ALogP 3.2, HBA 3, HBD 1, PSA 56.41, QED 0.81
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
InChIKey: NTDLXWMIWOECHG-YRCFQSNFSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 564.5, ALogP -1.49, HBA 14, HBD 8, PSA 228.97, QED 0.16
Compound (SMILES): CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1
InChIKey: SBNKDMYOLSURJG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.42, ALogP 0.05, HBA 4, HBD 1, PSA 86.79, QED 0.82
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: HGXFVLUIFMZCHU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.75, ALogP 3.84, HBA 5, HBD 1, PSA 85.09, QED 0.73
Compound (SMILES): CC(N)(C(=O)O)c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: HUBAYVPKJQJYSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.76, ALogP 3.18, HBA 3, HBD 2, PSA 72.55, QED 0.89
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc2c(cc1C)n(C)c(=O)c(=O)n2C
InChIKey: QUPRJSYSNIGSPL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.41, ALogP 2.2, HBA 6, HBD 1, PSA 82.33, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: BQLVIPOUYLRXCR-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 393.42, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.56
Compound (SMILES): CCCc1c(C)nc2ccc(C(=O)O)cc2c1S
InChIKey: GLXNVODYOHCEND-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.35, ALogP 3.48, HBA 3, HBD 2, PSA 50.19, QED 0.83
Compound (SMILES): CCCN(C(=O)c1nc2nccc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: JGCSRGUACCAQML-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.46, ALogP 0.97, HBA 9, HBD 2, PSA 144.27, QED 0.46
Compound (SMILES): COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: PJFKSQIMKLQERC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.83, ALogP 4.87, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(C)c(N3CCCC3=O)c2)cc1OCC
InChIKey: YRSWENGCYHWMDB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.51, ALogP 3.89, HBA 4, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): CCCC(=O)N(C)C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: XSBANHHFPNZHDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.85, ALogP 3.99, HBA 3, HBD 0, PSA 58.74, QED 0.61
Compound (SMILES): O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: UFWQPVYIZPUELO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.36, ALogP 2.42, HBA 4, HBD 1, PSA 72.05, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(CCCc3ccccc3)C2)cc1OCC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: CMRVXVRWWOHGPX-WLHGVMLRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.59, ALogP 5.01, HBA 4, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)Nc2cccnc2)c1
InChIKey: IBBGHBKTIHFQNK-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 511.2, ALogP 4.66, HBA 4, HBD 2, PSA 88.16, QED 0.52
Compound (SMILES): O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1cccnc1)c1ccco1
InChIKey: BAFMZRSIUKAOJC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.36, ALogP 2.43, HBA 6, HBD 1, PSA 92.87, QED 0.83
Compound (SMILES): CCc1nn(-c2ccccc2)c(N)c1-c1ccc(OC)c(OC)c1
InChIKey: KSCFSLBDPHWYNF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.4, ALogP 3.7, HBA 5, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): Oc1c(C(Nc2cccc(C(F)(F)F)c2)c2ccncc2)ccc2cccnc12
InChIKey: UCIDUOPFFXWXFB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1C
InChIKey: CJTUTEYRSYCYAJ-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 436.58, ALogP 4.86, HBA 5, HBD 1, PSA 75.19, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)CN1CCC(n2nnc3cc(F)ccc32)CC1
InChIKey: ZSDGAINOGMRYMO-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 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 383.43, ALogP 2.85, HBA 6, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): COCCNC(=O)Cn1ncc2c(C)n(Cc3ccc(C)cc3)c(C)c2c1=O
InChIKey: WUVNKKBHKUZNOC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.46, ALogP 1.93, HBA 6, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ncc(C)s3)n2)cc1
InChIKey: OELVQMYGEQHUAE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.6, ALogP 5.79, HBA 7, HBD 1, PSA 87.9, QED 0.34
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(COc2ccccc2)cc1
InChIKey: ZYSHYUDNGIPRBJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.38, ALogP 3.81, HBA 5, HBD 2, PSA 101.7, QED 0.48
Compound (SMILES): COc1cc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)ccc1NC(C)=O
InChIKey: MGPXMIKEKZBVSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.56, ALogP 3.77, HBA 9, HBD 2, PSA 115.57, QED 0.35
Compound (SMILES): COc1ccc(N(Cc2cccs2)C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: VFXOAYHDVYWSSZ-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 372.88, ALogP 5.65, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC1(C)Cc2nc(Cl)c(C(=O)O)cc2CO1
InChIKey: HXKKGIJJSWDNKE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.67, ALogP 2.28, HBA 3, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccncc2C1=O
InChIKey: GUDHONOMDKCCHK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.22, ALogP 2.78, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CC(C)CCON=O
InChIKey: OWFXIOWLTKNBAP-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 117.15, ALogP 1.73, HBA 3, HBD 0, PSA 38.66, QED 0.32
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C)c2n1
InChIKey: UOJLIRDSKCBRRJ-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 321.34, ALogP 1.89, HBA 7, HBD 0, PSA 74.83, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1
InChIKey: JHIZVFOFZMADSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 2.39, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COc1cc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl
InChIKey: GRDZUQVGPJVUJR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.35, ALogP 3.24, HBA 6, HBD 0, PSA 68.31, QED 0.68
Compound (SMILES): CN(C)CCCNc1cc(O)c2ncccc2c1.O=C(O)C(F)(F)F
InChIKey: JPJJMQGFSATGHA-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.33, ALogP 2.3, HBA 4, HBD 2, PSA 48.39, QED 0.79
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCC2CCCC2)cc1
InChIKey: XSOZCDBQTOLHPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.54, ALogP 5.92, HBA 1, HBD 1, PSA 36.1, QED 0.59
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2Cl)n1
InChIKey: XIXZBGDWIZFXMX-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 428.95, ALogP 3.93, HBA 7, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: RDLZNCHACVMZLT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.3, ALogP 0.15, HBA 7, HBD 0, PSA 71.05, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1Br
InChIKey: WJHPWTQDDYYWHO-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 464.39, ALogP 3.81, HBA 5, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): Cl.Oc1ccnc2c1ccc1c(O)ccnc12
InChIKey: OVQCLXOSRLVGCA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 212.21, ALogP 2.19, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCCC1
InChIKey: KJPFGWNIZXGIOS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.51, ALogP 2.02, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccco1
InChIKey: TUMDRVKSAXRRKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.46, ALogP 3.21, HBA 6, HBD 1, PSA 83.22, QED 0.65
Compound (SMILES): COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1c(Cl)cccc1Cl
InChIKey: KKPWAHLKJWYTRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.28, ALogP 5.22, HBA 5, HBD 1, PSA 82.04, QED 0.21
Compound (SMILES): COc1cc(CNc2cc(C)ccc2C)cc(OC)c1OC
InChIKey: CQEHZYXZUULZKJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.39, ALogP 3.94, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): O=S(=O)(Cc1noc(-c2ccccc2Cl)n1)c1ccccn1
InChIKey: UKPWGOHVMCYMSP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.77, ALogP 2.76, HBA 6, HBD 0, PSA 85.95, QED 0.73
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)Nc1ccc2c(c1)OCCO2
InChIKey: MKVCAJNXPPOLFX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.49, ALogP 3.31, HBA 7, HBD 2, PSA 85.35, QED 0.64
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCCN(C(=O)CC(C)C)C4)nc32)c1
InChIKey: MDQZZEVSOJIZCK-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 422.53, ALogP 3.34, HBA 7, HBD 1, PSA 97.03, QED 0.68
Compound (SMILES): O=C(CSc1nnc2ccccn12)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JIOHKOMCFGUHSV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.37, ALogP 1.19, HBA 8, HBD 2, PSA 131.53, QED 0.39
Compound (SMILES): N=c1c2c(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)CCO2
InChIKey: WIUYCEBEKPEUQH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.51, ALogP 5.73, HBA 5, HBD 1, PSA 60.13, QED 0.37