lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1cc(Cl)ccc1O
InChIKey: ZDMVAJUCIBAQPH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.76, ALogP 2.44, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): CCOC(=O)CNC(=O)Nc1cccc(Cl)c1C
InChIKey: AXHQMJYWNUZKDI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.72, ALogP 2.33, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIKey: NYWJBDPIJAUVAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.89, ALogP 3.08, HBA 6, HBD 3, PSA 100.94, QED 0.44
Compound (SMILES): COCc1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)o1
InChIKey: PRUVDWMEVXUJQR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.47, ALogP 4.27, HBA 4, HBD 1, PSA 54.71, QED 0.84
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1
InChIKey: KMFLOKLULODDRT-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 423.58, ALogP 3.75, HBA 5, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NCc1ccco1
InChIKey: CMOSQOQFNDDPOI-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 307.35, ALogP 3.64, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(O)cc3)sc2c1.O=C(O)C(=O)O
InChIKey: RJURTJAGVQFLOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.46, ALogP 4.69, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O
InChIKey: TTYVGDSSJWSNPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.89, ALogP 4.3, HBA 5, HBD 0, PSA 72.91, QED 0.41
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCC2CC2)on1
InChIKey: DAXOTUYQQIBFGA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 3.29, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cc(Oc2cccnc2)cc([N+](=O)[O-])c1
InChIKey: PYSZKECNUYCLMS-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 261.19, ALogP 2.69, HBA 6, HBD 0, PSA 108.4, QED 0.62
Compound (SMILES): CN1C(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(=O)C12CCCCC2
InChIKey: JDINXPMWGNIFGN-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 383.37, ALogP 3.24, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: WPAUIKGBCFXUMT-MWTRTKDXSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.94, ALogP 4.68, HBA 5, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cc3ccccc3nc2O)CC2CCCO2)cc1
InChIKey: YNUZQHFHAXAFEG-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 412.51, ALogP 3.62, HBA 5, HBD 1, PSA 79.73, QED 0.67
Compound (SMILES): OCCNc1nc2nonc2nc1NCCO
InChIKey: CALLQUFQJBJHFQ-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 240.22, ALogP -1.18, HBA 9, HBD 4, PSA 129.22, QED 0.49
Compound (SMILES): COc1cc(C(=O)NCCNc2nc3cc(C)ccc3cc2C#N)cc(OC)c1OC
InChIKey: IZDWAUQFVPSWDV-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 420.47, ALogP 3.28, HBA 7, HBD 2, PSA 105.5, QED 0.54
Compound (SMILES): Cc1ccc(C2CC(c3cccc(C)c3)n3ncnc3N2)cc1
InChIKey: QGEWRBICYGEBOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.4, ALogP 4.04, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)Nc1cccc(Cl)c1Cl
InChIKey: ZKYQYBNYIMRXGR-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 383.26, ALogP 4.87, HBA 5, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)Cc2ccccc2)C1C
InChIKey: YJCSNZMHTPCNTJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.4, ALogP 2.71, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCCC(=O)O
InChIKey: HQULJSKNKMMDCZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 249.31, ALogP 2.75, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1Cl
InChIKey: CVSOXTMKJUQPPN-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.9, ALogP 6.21, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): c1cc(OCC2CO2)cc(OCC2CO2)c1
InChIKey: WPYCRFCQABTEKC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.24, ALogP 1.24, HBA 4, HBD 0, PSA 43.52, QED 0.68
Compound (SMILES): CSCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCO)nn1
InChIKey: JQKCALJOSJWUJK-VWLOTQADSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 596.84, ALogP 3.81, HBA 9, HBD 2, PSA 129.89, QED 0.24
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1C(F)(F)F
InChIKey: RVMCWFPSYVBNFC-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 448.44, ALogP 4.01, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): CCC(=O)NC(c1ccco1)c1cc(Cl)c2ccccc2c1O
InChIKey: OFYVKXDSUAGNIB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.78, ALogP 4.41, HBA 3, HBD 2, PSA 62.47, QED 0.75
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1
InChIKey: LGUJWGCOWJSHHS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.56, ALogP 3.21, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1
InChIKey: XHJCGKGBOXIPKJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.01, ALogP 4.81, HBA 7, HBD 0, PSA 67.4, QED 0.37
Compound (SMILES): Cc1ccc(N2C(=O)C(NC(=O)c3c(F)cccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: SAVBESAQYCCMMI-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 492.44, ALogP 4.99, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): O=C(NCc1ccncc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: KLWCRZMLLCFZDJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 422.44, ALogP 0, HBA 6, HBD 2, PSA 117.7, QED 0.63
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1
InChIKey: GNPICRULBQPUIN-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 282.31, ALogP 3.05, HBA 7, HBD 2, PSA 101.16, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccnc(-c3cccnc3)n2)cc1
InChIKey: UIKSVABIHATPCD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.38, ALogP 2.65, HBA 5, HBD 1, PSA 84.84, QED 0.8
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C
InChIKey: TXSZIDWNMJPLIQ-HSYUILANSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.68, ALogP 6.5, HBA 5, HBD 0, PSA 46.95, QED 0.28
Compound (SMILES): NC1=NC2=C(CCCC2)C2(CCCCC2)S1
InChIKey: NQAWQTUJTNVDCW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.38, ALogP 3.58, HBA 3, HBD 1, PSA 38.38, QED 0.7
Compound (SMILES): C=Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IERBJUZYZDRIAN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 339.4, ALogP 3.78, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)C(C)NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)NC(C)C(C)C)n1
InChIKey: HIVPXFFEHOOKAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.49, ALogP 1.72, HBA 7, HBD 2, PSA 123.69, QED 0.55
Compound (SMILES): COc1ccc(SC[C@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: OGXIEJLUFRLHBV-QHCPKHFHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.65, ALogP 4.98, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c(OC)c1
InChIKey: NUDBSGNUJYOHDN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.45, ALogP 3.27, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CC(=O)NC1C(=O)N=C(SCC(=O)Nc2ccc(C(F)(F)F)cc2Cl)NC1=O
InChIKey: IMVNSZNZVVOWRE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.8, ALogP 1.55, HBA 5, HBD 3, PSA 116.73, QED 0.62
Compound (SMILES): CCN(CC)C(=O)CCC(=O)Nc1ccc(C(=O)OC)cc1
InChIKey: YNPNNMLHFHIMTK-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 306.36, ALogP 2.06, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccccn2)c1
InChIKey: PHAVAHVPEUFQIY-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 349.41, ALogP 0.94, HBA 5, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)c1
InChIKey: CADYQINUXADCQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 561.62, ALogP 3.25, HBA 9, HBD 4, PSA 170.1, QED 0.23
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(=O)c3cccn3c3ccc(F)cc32)c1OC
InChIKey: ZMGXWNMYDCKAHT-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 409.42, ALogP 2.73, HBA 6, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(NCc2ccccc2)n1
InChIKey: OXCNWIWIWGWZEM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.48, ALogP 3.72, HBA 5, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): Cc1cc(C)c(NC=C2C(=O)NC(=O)NC2=O)c(C)c1
InChIKey: GVAVQNOQLNLQID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.29, ALogP 1.27, HBA 4, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIKey: VDZDMYSAFJCKRN-BJMVGYQFSA-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 298.32, ALogP 2.84, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1sc2nc(SCC(=O)N3CCCC3)nc(O)c2c1C
InChIKey: BUKYRSNOIIOZHX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.44, ALogP 2.73, HBA 6, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): COc1ccc(C(CNCC(=O)Nc2ccccc2F)N(C)C)cc1.O=C(O)C(=O)O
InChIKey: LMMYIWXSVCJEIS-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 345.42, ALogP 2.67, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CN1CCCC(OC(=O)c2cccc(Cl)c2)C1.Cl
InChIKey: HVANEEXOBUOQNI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.73, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): C/C(=C\C(=O)c1ncc(C(F)(F)F)cc1Cl)N(C)C
InChIKey: XVSQFSJVWJMNRF-QPJJXVBHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.69, ALogP 3.4, HBA 3, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)c3ccc4nc(N)sc4c3)cc2s1
InChIKey: GRWQEPGCCVASDX-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 362.46, ALogP 2.9, HBA 8, HBD 2, PSA 111.96, QED 0.57
Compound (SMILES): Clc1ccc(CN2CCSCC2)c(Cl)c1
InChIKey: KRZLJTZEIZZIHC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.2, ALogP 3.54, HBA 2, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C
InChIKey: QSFSZRNZJAHUMO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.34, ALogP 3.94, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: PHWWSALFZXJPIY-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 588.1, ALogP 6.08, HBA 4, HBD 0, PSA 66.92, QED 0.27
Compound (SMILES): COc1ccc2oc(C(=O)N(Cc3ccco3)Cc3cccs3)c(C)c2c1
InChIKey: GAYGICFXHNCGGU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.45, ALogP 5.25, HBA 5, HBD 0, PSA 55.82, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)C2CC2)n(-c2ccccc2)n1
InChIKey: BPGVGIMSOOLMPT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.41, ALogP 3.06, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1
InChIKey: IPRLTBMDYPESOB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.49, ALogP 4.66, HBA 4, HBD 1, PSA 73.2, QED 0.67
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2c[nH]cn2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIKey: ZRRQUSDXKNPWBU-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 459.53, ALogP 0.25, HBA 6, HBD 1, PSA 123.75, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1
InChIKey: RDVYISTYHJKKNA-RGEXLXHISA-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 396.44, ALogP 2.85, HBA 5, HBD 1, PSA 88.85, QED 0.6
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCN2CCCCO2)C1
InChIKey: NTGKYKQONJSBAJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.5, ALogP 3.56, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1
InChIKey: PIGIYURZSILWDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.67, ALogP 5.22, HBA 7, HBD 0, PSA 58.39, QED 0.28
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc(Br)ccc1O
InChIKey: MMOYQJAGQWNGCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.35, ALogP 4.06, HBA 8, HBD 2, PSA 98.5, QED 0.38
Compound (SMILES): COc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: MGCUFJDKHPOQEC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.23, ALogP 3.01, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Nc3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIKey: LYRJNLJTSULQRX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.37, ALogP 4.9, HBA 4, HBD 2, PSA 84.27, QED 0.51
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: CYWUXGITLJRRDK-QPJJXVBHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.88, ALogP 3.58, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1cc1c(=O)n(C)c(=O)nc-1n2-c1cccc(Cl)c1
InChIKey: CYIBKPYGCRNQPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.86, ALogP 3.34, HBA 7, HBD 0, PSA 74.71, QED 0.44
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)Nc4ccc(Br)cc4F)CC3)sc2c1
InChIKey: MZJVDBNGGBUDRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.39, ALogP 5.45, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1nc2c(c(-c3cc(Br)cs3)c1C#N)Cc1ccccc1-2
InChIKey: WFINCTGWSYOJLU-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 383.27, ALogP 5.02, HBA 4, HBD 0, PSA 45.91, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC2=NC(N)=NC3(CCCC3)N2)c1
InChIKey: QJFRTGCPUWMXRD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.37, ALogP 1.66, HBA 7, HBD 3, PSA 93.26, QED 0.79
Compound (SMILES): COCCCNc1nc2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12
InChIKey: DOTNEWZMSIIEHJ-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 401.39, ALogP 4.41, HBA 6, HBD 1, PSA 64.34, QED 0.49
Compound (SMILES): O=C(O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F
InChIKey: AMLFBAQPLVTJGF-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 357.29, ALogP 3.85, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): Cc1ccnc2c1ccc1c(C)ccnc12.O
InChIKey: LSNPHXIRAJPVSN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): CC12C(=O)N(c3cccc4cccnc34)C(=O)C1C1C=CC2C1
InChIKey: CRFMMWPHMKFOIU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.35, ALogP 2.94, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): CC(C)NCC(O)COCCOc1ccc(Br)cc1.Cl
InChIKey: WKTZJDVXZGEHMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.24, ALogP 2.2, HBA 4, HBD 2, PSA 50.72, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1
InChIKey: XIFIMRKGGCHDDG-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 421.9, ALogP 4.78, HBA 4, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): N=C(N)NC(=S)Nc1ccc(Cl)cc1
InChIKey: ZEUJCYADFATLCX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.71, ALogP 1.52, HBA 2, HBD 4, PSA 73.93, QED 0.33
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KHNCWPNQZKKZHL-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 421.93, ALogP 3.62, HBA 6, HBD 0, PSA 66.65, QED 0.6
Compound (SMILES): CCCCOc1cc(C)nc(NCc2ccccc2)n1
InChIKey: LHIDFIJRJVRMKH-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 271.36, ALogP 3.58, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CCc1nnc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)s1
InChIKey: BZFWAWRNPYCKIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.45, ALogP 3.12, HBA 8, HBD 0, PSA 71.18, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C)cc3)o2)c1
InChIKey: DTDWBMZDMFSCIB-SFQUDFHCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.4, ALogP 4.81, HBA 4, HBD 1, PSA 75.26, QED 0.52
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(Br)cs1
InChIKey: GCHIXIMBTIFWGP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 308.23, ALogP 2.05, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1
InChIKey: RJWKJYQENJAAAJ-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 492.63, ALogP 4.42, HBA 6, HBD 2, PSA 91.4, QED 0.4
Compound (SMILES): CCC(C)NC(=O)CCSc1ccc(C)cc1
InChIKey: DLHISPZCQXIFHW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.39, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)NCc1ccc(F)cc1
InChIKey: RYPQUHXEYIPCOJ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 346.38, ALogP 3.38, HBA 5, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC1(C)Cc2c(C#N)c(S)nc(N3CCCCC3)c2CS1
InChIKey: IYNGDVIOZCQSSI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.5, ALogP 3.8, HBA 5, HBD 1, PSA 39.92, QED 0.8
Compound (SMILES): NC1=C([N+](=O)[O-])C(c2ccccc2)C2=C(CCCC2=O)O1
InChIKey: KXAQQNNZSGOHNB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.29, ALogP 2.21, HBA 5, HBD 1, PSA 95.46, QED 0.66
Compound (SMILES): N=C(NOC(=O)CCC1CCCC1)c1ccccn1
InChIKey: GGQSTZLMBORHML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.32, ALogP 2.43, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): Cc1cc(C(F)F)nn1CC(=O)NCc1ccco1
InChIKey: SUFXJBNUNOXVJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.25, ALogP 2.04, HBA 4, HBD 1, PSA 60.06, QED 0.9
Compound (SMILES): CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1
InChIKey: HCGWTECXVMDAQX-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 329.86, ALogP 4.91, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): Cc1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1C
InChIKey: JTZSFSIWULNXEI-JXMROGBWSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.51, ALogP 3.38, HBA 7, HBD 0, PSA 65.06, QED 0.5