lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)cc1
InChIKey: GTOJXGRFOOVXLX-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 442.56, ALogP 4.17, HBA 5, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc(OC)c1OC
InChIKey: AFMYPKDQZZDYCN-OQLLNIDSSA-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 376.41, ALogP 4.29, HBA 5, HBD 1, PSA 84.34, QED 0.39
Compound (SMILES): CC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: ZBMKFQQSUVDSDW-FNORWQNLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.34, ALogP 3.51, HBA 5, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CCc1cc(C(c2cccc(OC)c2)N2CCOCC2)c(NC(=O)c2ccccc2)s1
InChIKey: SIMSPAZRQXQDRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.58, ALogP 4.99, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: MRRCHGSDDINOLW-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 349.44, ALogP 2.91, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): COc1ccc(CNc2ccc(C)cc2)cc1Br
InChIKey: JGZCSYSLWDXQDZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.2, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)c(C)c1
InChIKey: CJKQXBJTSDBZCQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.66, ALogP 4.9, HBA 6, HBD 1, PSA 78.43, QED 0.42
Compound (SMILES): Cc1csc(NC(=O)c2ccco2)c1C(=O)c1ccccc1
InChIKey: FTTBSUQKIDOZLL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.36, ALogP 4.13, HBA 4, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)C[S+]([O-])C2
InChIKey: NSQLMLMQTOOYQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.48, ALogP 3.51, HBA 5, HBD 1, PSA 79.21, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCC(=O)N3CC(C)Oc4ccccc43)CC2)c1C
InChIKey: DUMZTTHGSSZPIP-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 421.54, ALogP 3.55, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3cccs3)sc2c1
InChIKey: XNGWGOHPGYBAGP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.5, ALogP 2.97, HBA 6, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): COc1ccc(Oc2coc3cc(OCC(=O)N4CCCCC4)ccc3c2=O)cc1
InChIKey: MPKDONGNUKCWNY-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 409.44, ALogP 3.99, HBA 6, HBD 0, PSA 78.21, QED 0.61
Compound (SMILES): Cl.O=C(CN1CCCC1)Nc1ccc(Br)cc1
InChIKey: DVWQYZTWMNXHBP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.17, ALogP 2.48, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: UIBFNPXGQFSYCI-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 386.43, ALogP 3.46, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): COc1cccc(C(O)c2nccn2Cc2ccccc2)c1OC
InChIKey: CWHVKENAXHDNCD-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 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 56.51, QED 0.76
Compound (SMILES): CCCC1C(=O)Nc2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NULWXROOXRHOAN-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 350.46, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc(SCCC(=O)NCCSCc2ccccc2C)cc1
InChIKey: RMPQMISLVWLPCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.56, ALogP 4.84, HBA 3, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: JRTDMSBYLHMMGH-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 309.41, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)Nc1nc2ccc(Cl)cc2s1
InChIKey: DHFRQLMZNKEENT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.87, ALogP 4.9, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccc(C)c4)CC3)ccc21
InChIKey: IPLVFICSYMSHET-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.58, ALogP 3.69, HBA 4, HBD 1, PSA 71.41, QED 0.64
Compound (SMILES): O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)NCc1ccccc1Cl
InChIKey: XHSJHIIDJRNENT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.88, ALogP 2.81, HBA 5, HBD 2, PSA 87.63, QED 0.81
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2c[nH]cn2)C1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PVXJYYIJLXJXAZ-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 437.95, ALogP 1.81, HBA 5, HBD 1, PSA 89.61, QED 0.79
Compound (SMILES): O=C(NN=C1C2CC3CC(C2)CC1C3)c1ccccc1O
InChIKey: UHMSPQQBMSZIEC-VLGSPTGOSA-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 284.36, ALogP 2.93, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): O=C(O)CCC(=O)NNc1nc2ccccc2nc1-c1ccccc1
InChIKey: RBTFLNLHSJLUAK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.35, ALogP 2.6, HBA 5, HBD 3, PSA 104.21, QED 0.6
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccc2nc(N3CCCCC3)sc2c1
InChIKey: UHCCYFSSSFLRNA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.64, ALogP 4.37, HBA 6, HBD 1, PSA 51.71, QED 0.51
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)CNC(=O)C3CCCCC3)cc2N1
InChIKey: RKALSXBQVHIVGH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.39, ALogP 1.44, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: CMDIDMXYVRKNLT-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 359.45, ALogP 3.93, HBA 4, HBD 3, PSA 83.37, QED 0.52
Compound (SMILES): O=C(COC(=O)c1sc2ccccc2c1Cl)NCC1CCCCC1
InChIKey: KIROIRUELKLCIN-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 365.88, ALogP 4.41, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)CCC(=O)O)cc1
InChIKey: GYZWBYCGXJEGKK-GORDUTHDSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 234.25, ALogP 2.14, HBA 3, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(NS(=O)(=O)c2ccccc2)C1=O
InChIKey: MELBHLSUSRXGSC-YPKPFQOOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.39, ALogP 2.87, HBA 6, HBD 2, PSA 95.58, QED 0.5
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BVHZCPIHPHQVPP-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.31, ALogP 2.21, HBA 6, HBD 0, PSA 103.58, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NCCSC2CCCCC2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: QHASLXPCBRHWSR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 432.61, ALogP 4.59, HBA 4, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N
InChIKey: SDQSWRKPOUZBJE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.4, ALogP 2.69, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O)N1CCCC1
InChIKey: JAYYVWSLVCCJHX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.45, ALogP 1.2, HBA 6, HBD 1, PSA 100.04, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)N3CCOCC3)c3ccccc32)cc1
InChIKey: RVZZHPGOPCJKAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.56, ALogP 3.03, HBA 6, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): CCN(CCCn1c(SCC#N)nc2ccccc2c1=O)c1ccccc1
InChIKey: FSCBVUHJGJZAGV-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 378.5, ALogP 3.93, HBA 6, HBD 0, PSA 61.92, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)c(OC)c1
InChIKey: WPGZDHULDUQDJY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.5, ALogP 4.8, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIKey: RZFWRNWUFBTUTE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 492.55, ALogP 0.04, HBA 8, HBD 0, PSA 127.36, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccc(Cl)nn1
InChIKey: ICOJSABXXIEZTI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 243.7, ALogP 3.59, HBA 2, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cccc(CO)c1)c1cccs1
InChIKey: SKGFSPRJOOFWHT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.35, ALogP 2.04, HBA 4, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(NCCSc1c(-c2ccc(Br)cc2)[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WQEOIDAVXQNVIF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 600.56, ALogP 5.14, HBA 5, HBD 2, PSA 91.5, QED 0.22
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12
InChIKey: YDOTUXAWKBPQJW-ISVRSENOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 575.71, ALogP 2.43, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)CC(C)N3C(C)=O)c1
InChIKey: GLKAIKRKWWGHPZ-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 455.58, ALogP 3.34, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): CCOC(=O)c1nnn2c1nc(N1CCOCC1)c1ccccc12
InChIKey: IQTOGKOJDLWZPS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.34, ALogP 1.29, HBA 8, HBD 0, PSA 81.85, QED 0.67
Compound (SMILES): CC(NC(=O)c1cc(O)nc2ccc(Br)cc12)c1ccccc1
InChIKey: KODJKWCXORLBLC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.23, ALogP 4.19, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CCCc1cc(C(=O)Nc2sc(C)c(CC)c2C#N)no1
InChIKey: NFGZXLFTJJKPHE-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 303.39, ALogP 3.68, HBA 5, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): COc1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1C
InChIKey: VIYGVZBWKJCELM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.52, ALogP 1.84, HBA 7, HBD 0, PSA 99.21, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: BCBUFVSEOJNADC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.6, ALogP 5.12, HBA 5, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIKey: IJTFGGQNZLNBKV-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 439.6, ALogP 2.46, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): CCc1nc2ccc(C(=O)NCCc3ccccc3OC)cc2nc1CC
InChIKey: BGHXUPNGAKYRIX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.46, ALogP 3.74, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C(O)CC(NNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: BWVSAVYSJYJQHU-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 372.34, ALogP 1.31, HBA 6, HBD 4, PSA 150.67, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1
InChIKey: DLZXULQJKGAROX-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 317.37, ALogP 2.21, HBA 5, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CC1(C)CC2(C)OCCN2C(S)=N1
InChIKey: HUPUFPXSNNNGIZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.31, ALogP 1.5, HBA 3, HBD 1, PSA 24.83, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIKey: SFJBKKLZHJKIGK-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 364.83, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): C(=C/c1nc(N2CCCC2)c2ccccc2n1)\c1ccccc1
InChIKey: LXCHXBMLVWLBGA-OUKQBFOZSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.39, ALogP 4.4, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1
InChIKey: HHRGTAACRZRGRK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.01, ALogP 3.41, HBA 6, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccc(OC)c(OC)c3)ccc2c1N
InChIKey: DZZINQKSDPGZLX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.95, ALogP 5.48, HBA 7, HBD 2, PSA 95.7, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCO2
InChIKey: WCTQMHIHVIKMIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.35, ALogP 4.48, HBA 5, HBD 1, PSA 73.59, QED 0.58
Compound (SMILES): NNC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1
InChIKey: QCZYAFUFZRQIOK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.3, ALogP 2.95, HBA 4, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)C2CCCCC2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: ANCXOVJAQQOZQH-AONPBBLGSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.58, ALogP 2.12, HBA 6, HBD 1, PSA 96.02, QED 0.49
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ccccc4)CC3)nc2-c2ccccc2)cc1
InChIKey: YYIDLQAYBASNCB-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 393.49, ALogP 4.53, HBA 5, HBD 0, PSA 45.15, QED 0.51
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)NCc3ccccc3)n2C)cc1
InChIKey: RHZFDUMRQYPADW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 3.11, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)cc3c2N1CCC3
InChIKey: SRABAKASUQOECH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 2.71, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CSc1ncc(C(=O)Nc2cc(Cl)ccc2C)c(-c2ccccc2)n1
InChIKey: HPFHVOHFNWYOSY-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 369.88, ALogP 5.08, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCc2nc(O)c3c(C)c(C)sc3n2)cc1
InChIKey: KMDXTGKHDKLQPD-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 461.57, ALogP 3.22, HBA 8, HBD 1, PSA 109.69, QED 0.58
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCCc1ccccc1
InChIKey: GIAVRLNCXXZEAL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.86, ALogP 3.31, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: ZHLGNCVJUWANCL-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 431.58, ALogP 1.77, HBA 5, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): C=CCNCCCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: RISHMVYPDWUNFS-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 284.2, ALogP 3.38, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(=O)Cc1ccccc1O2
InChIKey: WAWYAOFQOHKSNJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  86660 nM (pChEMBL 4.061999797821045)
Descriptors: MW 240.26, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): O=C(O)CSCC(=O)NCc1ccccc1Cl
InChIKey: MWFKAGWQAPBSSY-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 273.74, ALogP 1.77, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1cccs1)Nc1ccccn1
InChIKey: PVBQNJUAVAZGDS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.56, ALogP 3.34, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: SMVDCVHDAOBADH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.29, ALogP 3.91, HBA 7, HBD 1, PSA 107.88, QED 0.46
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(F)cc1Br
InChIKey: CMLQCWCKBLZJPS-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 344.21, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCn1c(SCC(=O)N2CCCC(C)C2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: VOIZHWUGSPDMNG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.7, ALogP 2.25, HBA 8, HBD 0, PSA 91.64, QED 0.53
Compound (SMILES): Br.COc1ccc(-c2csc(C3CCOC(C)C3)n2)cc1
InChIKey: NEINBEAAMHSBBV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.4, ALogP 4.1, HBA 4, HBD 0, PSA 31.35, QED 0.85
Compound (SMILES): CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
InChIKey: YBSFBOZIDDDLQC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.58, ALogP 4.8, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): Cc1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
InChIKey: GPSPWPSEXWUAEZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12
InChIKey: BKVWKJGNLCWZBA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.37, ALogP 3.27, HBA 8, HBD 0, PSA 104.66, QED 0.36
Compound (SMILES): Cc1cc(C(=N)NOC(=O)c2ccccc2Cl)no1
InChIKey: QECBWEUYVVJCJX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.68, ALogP 2.32, HBA 5, HBD 2, PSA 88.21, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: CFRVOTPAGNHEOM-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 519.4, ALogP 3.75, HBA 5, HBD 1, PSA 82.61, QED 0.56
Compound (SMILES): C/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O
InChIKey: KJIJUNHMBNVAJK-BMOLJKERSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.44, ALogP 1.56, HBA 5, HBD 2, PSA 114.09, QED 0.75
Compound (SMILES): CCn1c(C(C)NC(=O)c2cccc(C)c2)nc2ccccc21
InChIKey: KAHOSAYSNBETEF-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 307.4, ALogP 3.86, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1cccc(N2CC(NS(=O)(=O)c3cccs3)CC2=O)c1
InChIKey: XVZLSPNCLHKLGI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.44, ALogP 1.84, HBA 5, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCCN1CCCCC1C
InChIKey: RYUKQJDWWRKBMI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.54, ALogP 3.03, HBA 5, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): Oc1c(C(c2ccco2)N2CCOCC2)sc2ncnn12
InChIKey: NXQIRLYJSAYIKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.35, ALogP 1.51, HBA 8, HBD 1, PSA 76.03, QED 0.79
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIKey: SAPCUOAGJIIDAQ-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 305.38, ALogP 2.68, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COc1ccccc1-c1nccc(-n2ccnc2)n1
InChIKey: KKAGLUAFAYFPBI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): COC(=O)CCCNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: MZPBNHYQRZIECR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.35, ALogP 2.47, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): CC(C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: CXKIQNRYHZDZDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.55, ALogP 2.03, HBA 5, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CCN(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccccc1
InChIKey: HKCMNXXSODSIIC-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 466.61, ALogP 3.28, HBA 5, HBD 1, PSA 82.61, QED 0.55