lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: QJOOSZQVYAWDNE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 515.97, ALogP 5.31, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Cc1ccccc1/C=C/c1nc(O)c2ccccc2n1
InChIKey: QPUZYTNHVRHXCN-ZHACJKMWSA-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 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2nccc(C)n2)CC1
InChIKey: QZIQLGNGXJFFLI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.42, ALogP 1.68, HBA 6, HBD 0, PSA 72.39, QED 0.47
Compound (SMILES): CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: IUTVDIBUWNAFGS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.48, ALogP 2.77, HBA 6, HBD 1, PSA 91.14, QED 0.71
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O
InChIKey: FFFXOELLFRXPEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.96, ALogP 2.42, HBA 6, HBD 3, PSA 121.8, QED 0.49
Compound (SMILES): Cc1c(Cl)cn2c(=O)cc(CN(C)Cc3nc(O)c4ccccc4n3)nc2c1Cl
InChIKey: OKJHMKOIPSGKSQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.3, ALogP 3.59, HBA 7, HBD 1, PSA 83.62, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: PHGYBCZBJXLDND-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.44, ALogP 4.61, HBA 5, HBD 2, PSA 80.3, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1c1cccs1
InChIKey: SEOVFPNGIRFJCB-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 467.89, ALogP 4.37, HBA 6, HBD 0, PSA 100.83, QED 0.25
Compound (SMILES): Cn1ncc(Cl)c(Oc2ccc(Cl)cc2)c1=O
InChIKey: GHKOVXDFPYVQPJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.1, ALogP 2.88, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21
InChIKey: XEFHDPJPNKMCQQ-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 388.45, ALogP 1.57, HBA 4, HBD 2, PSA 103.78, QED 0.78
Compound (SMILES): O=C(O)/C(=C\c1ccccc1OC(F)F)c1ccc(-c2ccccc2)cc1
InChIKey: YXCDOOYPWGWDPY-RGEXLXHISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.36, ALogP 5.58, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CSc1nc(NCCOCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: GKZXTQKXPBQGQS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.57, ALogP 4.13, HBA 9, HBD 2, PSA 93.3, QED 0.24
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCCCC1
InChIKey: AWBQUIPHVAALHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.46, ALogP 4.16, HBA 5, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1C(=O)C1CC1
InChIKey: RRTOMQXCJHZFOV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 460, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCC4)ncnc23)cc1
InChIKey: MBVXHTCGSYJFQJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.4, ALogP 3.36, HBA 6, HBD 0, PSA 51.14, QED 0.74
Compound (SMILES): Cc1nn(C)cc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1
InChIKey: WKLYJZVUIXGACD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.31, ALogP 2.46, HBA 5, HBD 1, PSA 64.74, QED 0.94
Compound (SMILES): O=C(NCCSc1c[nH]c2ccccc12)c1ccc(Br)o1
InChIKey: GYSPTSJMEMQPTE-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 365.25, ALogP 4.05, HBA 3, HBD 2, PSA 58.03, QED 0.53
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCCCCC1
InChIKey: URSCKYAATHHGLX-LGMDPLHJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.41, ALogP 2.11, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIKey: NZPRPVTVDPJQGE-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 346.46, ALogP 3.68, HBA 5, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccco3)sc21
InChIKey: FYTGONPMHCFUDL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.85, ALogP 4.48, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): CCOC(=O)N1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: UGPDILCTUXQXNZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.36, ALogP 2.48, HBA 5, HBD 1, PSA 74.35, QED 0.77
Compound (SMILES): CCSc1nc(N)c2c3c(sc2n1)CCC3
InChIKey: QRGLGTCUERVIJT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 251.38, ALogP 2.87, HBA 5, HBD 1, PSA 51.8, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)O)n(C)c1C
InChIKey: FEHGVRUTBUQIRT-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 225.24, ALogP 1.52, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COCC(C)NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: OWLPYRJWFAVURP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.5, ALogP 3.6, HBA 6, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CC1(C)CC(=O)C(C2NCCc3ccccc32)=C(O)C1
InChIKey: QNGFGYDZVBMKHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 3.07, HBA 3, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC(CCC(N)=O)C(=O)O)c1
InChIKey: BCXWYNWLIBJFMK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.36, ALogP 0.3, HBA 4, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC(c2ccccc2)C(Cl)Cl)cc1
InChIKey: GBEXSXGFCAZXRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.21, ALogP 4.27, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2cn3c(C)cccc3n2)n1
InChIKey: VOVPUWMINHSECZ-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 308.41, ALogP 3.82, HBA 5, HBD 0, PSA 53.98, QED 0.69
Compound (SMILES): CC1CCc2c(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)csc2C1
InChIKey: VISCUNXLTPOFML-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 490.65, ALogP 4.23, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): COc1ccccc1C1=NOC(CN2C(=O)c3ccccc3S2(=O)=O)C1
InChIKey: ROIHCWDGULWXSE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.4, ALogP 2.03, HBA 6, HBD 0, PSA 85.27, QED 0.82
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: YHJCZDRJNFPONS-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 311.34, ALogP 3.99, HBA 5, HBD 1, PSA 80.12, QED 0.65
Compound (SMILES): CCOc1ccc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: APHZOLMKACPFGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.56, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: HEKUMTWUINMLJB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.47, ALogP 4.81, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: AIFNOOIGEQQURX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.42, ALogP 1.97, HBA 6, HBD 1, PSA 118.85, QED 0.43
Compound (SMILES): Fc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: POLPVUKHHMPOEY-YFHOEESVSA-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 288.33, ALogP 4.98, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CNCc1nc2ccccc2[nH]1.Cl
InChIKey: ISTQRUATSNLAPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 161.21, ALogP 1.28, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): O=C(CCC1CCCN(c2ncccn2)C1)N1CCN(c2ccccn2)CC1
InChIKey: UCVQZMSQCWVVEB-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 380.5, ALogP 2.22, HBA 6, HBD 0, PSA 65.46, QED 0.79
Compound (SMILES): O=C(NCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LJKPUUFMJNSOKT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.61, ALogP 1.72, HBA 6, HBD 2, PSA 125.01, QED 0.57
Compound (SMILES): COCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(=O)c1cccs1
InChIKey: UCQRYTYLHYRZDL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 3.02, HBA 7, HBD 1, PSA 81.12, QED 0.7
Compound (SMILES): C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O
InChIKey: ZHJGVOUQDIXEKR-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.48, ALogP 3.57, HBA 7, HBD 0, PSA 77.32, QED 0.29
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: MMJZMJYHLOUXFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.44, ALogP 4.62, HBA 4, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): CN1C(=O)C(=Cc2sc(=O)n(-c3ccccc3)c2N2CCCCC2)C(=O)N(C)C1=O
InChIKey: PRTVRVNASWOYCC-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 426.5, ALogP 2.32, HBA 7, HBD 0, PSA 82.93, QED 0.56
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1
InChIKey: SDFIVQRUVOWURJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.48, ALogP 1.48, HBA 4, HBD 2, PSA 95.16, QED 0.8
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccc2c(c1)OCCO2
InChIKey: BMVQZAWPBOEBDR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.4, ALogP 2.94, HBA 8, HBD 2, PSA 106.71, QED 0.65
Compound (SMILES): COCC(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: YMAPDDXODXSNRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 1.75, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): CSc1sc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)c2c1C=CCC2
InChIKey: JYJHZPMIFAOAFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.61, ALogP 4.96, HBA 7, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(C)cc2)nc1Sc1cccc(Cl)c1
InChIKey: QRRBZUPBXJIZSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.88, ALogP 4.83, HBA 6, HBD 0, PSA 64.97, QED 0.59
Compound (SMILES): O=C(CSCSCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCO2
InChIKey: KMBFHZSOXUCNDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 3.15, HBA 8, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIKey: PRTYTNVKMYQLCN-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 389.5, ALogP 3.35, HBA 7, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3cc(-c4ccc(OC)cc4OC)nn3c2C)CC1
InChIKey: BIBPNRJNDATYQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 494.59, ALogP 3.76, HBA 8, HBD 0, PSA 95.26, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1
InChIKey: ZYZYAMCRTULXFT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.44, ALogP 3.29, HBA 7, HBD 1, PSA 115.09, QED 0.64
Compound (SMILES): COC(=O)c1nn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)cc1[N+](=O)[O-]
InChIKey: URZQIHZJWXJGPJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.31, ALogP 3.05, HBA 9, HBD 0, PSA 122.27, QED 0.35
Compound (SMILES): CC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: OBDUPIOTDXCZQA-UHFFFAOYSA-M
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 275.46, ALogP 3.81, HBA 1, HBD 0, PSA 6.25, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIKey: AUAFVGXISBLFSK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.33, ALogP 3.03, HBA 6, HBD 0, PSA 71.7, QED 0.83
Compound (SMILES): CCn1cc(C(=O)NCC2COc3ccccc3O2)c2cc(OC)c(OC)cc2c1=O
InChIKey: SVSZEMWTJLPMQD-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 424.45, ALogP 2.61, HBA 7, HBD 1, PSA 88.02, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: ASNIVCLBBSXZDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.34, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: NMHLSJWHWXOVII-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.48, ALogP 2.95, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CCN(Cc1ccncc1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: DWLIYOLWIXGRBG-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 398.51, ALogP 5.3, HBA 5, HBD 0, PSA 43.18, QED 0.4
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)NCc3ccccn3)C2)c1
InChIKey: YWFIIEPVLDTLHP-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 341.37, ALogP 1.91, HBA 6, HBD 1, PSA 82.04, QED 0.87
Compound (SMILES): COc1ccc2nc(SCC(C)=O)c(C#N)cc2c1
InChIKey: QRXSQVYWOHPGET-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.33, ALogP 2.8, HBA 5, HBD 0, PSA 62.98, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1Cl
InChIKey: WKMDYXVTFBXRNZ-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 358.83, ALogP 3.37, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2C1c1cccnc1
InChIKey: KBWFFLZPBVAGJG-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 375.47, ALogP 5.28, HBA 4, HBD 1, PSA 65.79, QED 0.78
Compound (SMILES): CCC(c1ccccc1)c1nc(-c2cccnc2)no1
InChIKey: AOTXEHCTXXYAIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.32, ALogP 3.67, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2sccc2C)C(=O)NCc2ccncc2)cc1
InChIKey: BEWTVFPSCKFNFU-UYRXBGFRSA-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 391.5, ALogP 3.85, HBA 4, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1
InChIKey: WDCSJMWXTKAPPE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.35, ALogP 2.02, HBA 5, HBD 2, PSA 113.01, QED 0.75
Compound (SMILES): CCc1cccc(OCC2Cn3c(nc4c3c(=O)n(C)c(=O)n4C)O2)c1
InChIKey: VKDLPAOVRLBXNV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.38, ALogP 0.84, HBA 8, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCCc2ccccc2)cc1
InChIKey: LYLJMJFFJMRROF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.59, ALogP 3.66, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)CNCC2CCCO2)cc1OC.O=C(O)C(=O)O
InChIKey: QXTJCPQPIKCOAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 1.13, HBA 5, HBD 2, PSA 68.82, QED 0.71
Compound (SMILES): NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1
InChIKey: KJVSSHFTAKRZCO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.67, ALogP 0.1, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): Cc1ccccc1OCCCN1CCCC1
InChIKey: VVOBSQZGLLASGY-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.33, ALogP 2.86, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)c(F)cc1[N+](=O)[O-]
InChIKey: DMKUAHZWYFICLN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 238.26, ALogP 3.03, HBA 3, HBD 0, PSA 46.38, QED 0.59
Compound (SMILES): Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: WLQLQOARHVMJPU-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 337.4, ALogP 4.25, HBA 5, HBD 0, PSA 48.42, QED 0.53
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(C)cc1
InChIKey: FQQOLUSPMUDQDV-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 267.34, ALogP 3.05, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CC3)c(C)o2)cc1
InChIKey: KPSZJDPFBCSHAD-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 332.43, ALogP 2.49, HBA 4, HBD 1, PSA 78.19, QED 0.82
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1
InChIKey: FKHYKZVXCQQVNC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.51, ALogP 3.63, HBA 4, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC1=O
InChIKey: OCXUEMFUUOAUFV-JYJNAYRXSA-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 521.51, ALogP -0.74, HBA 8, HBD 5, PSA 219.86, QED 0.24
Compound (SMILES): Cl.Oc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1O
InChIKey: UBJSGMXYKDIPSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.4, ALogP 5.12, HBA 5, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1OCC
InChIKey: PDYICGHBYCZARH-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 364.45, ALogP 4, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(Nc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: UJXNTMKNABVJLC-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 404.49, ALogP 2.85, HBA 6, HBD 1, PSA 95.79, QED 0.59
Compound (SMILES): COc1cccc(C(=O)COC(=O)c2nnc(O)c3ccccc23)c1
InChIKey: MQDSOICITXEKFB-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 338.32, ALogP 2.38, HBA 7, HBD 1, PSA 98.61, QED 0.56
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)NCc3ccc(F)cc3)c2C1
InChIKey: XPSGCFSWDPKUMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.4, ALogP 3.89, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cl.O=C1c2ccccc2-c2cccnc21
InChIKey: DLAZFXQYCFYUFA-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 181.19, ALogP 2.29, HBA 2, HBD 0, PSA 29.96, QED 0.53
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccccc1Br
InChIKey: BFBNPHSBVPHQRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.38, ALogP 3.09, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): O=C(NN=C1CCCC1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: AUSKZVRLAMRTAR-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 396.29, ALogP 5.26, HBA 2, HBD 2, PSA 57.25, QED 0.58
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2
InChIKey: WGDYNUHDEZCCTO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.37, ALogP 2.56, HBA 5, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(C(=O)c2ccc(C)cc2)CC1
InChIKey: UNPSUWBGBAYNQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.5, ALogP 2.6, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIKey: APWLSOMMVQHYQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.12, ALogP 2.55, HBA 4, HBD 2, PSA 100.92, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(S)=Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: RHYXKXKUDZTGNB-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 470.64, ALogP 3.38, HBA 6, HBD 1, PSA 64.51, QED 0.42
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(C=O)c3ccccc32)cc1
InChIKey: RPPZKECJAPWGOF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 305.33, ALogP 3.84, HBA 3, HBD 1, PSA 59.3, QED 0.73
Compound (SMILES): COc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: DRHISYLJSSOZKF-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 314.41, ALogP 3.91, HBA 6, HBD 0, PSA 52.31, QED 0.74