lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1
InChIKey: JQZXAFCQUPVNCR-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 363.38, ALogP 3.68, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=Cc1nc(-c2ccccc2Cl)n2ccccc12
InChIKey: WLNJXLNGLGIZDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.69, ALogP 3.47, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): Clc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: ZFBCAPDBULKKPX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 250.75, ALogP 4.42, HBA 3, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccnc2)N1Cc1ccco1
InChIKey: CWMDVXRKGVXIDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.25, ALogP 4.29, HBA 5, HBD 0, PSA 76.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(C)n1CC1COc2ccccc2O1
InChIKey: DMJGWZLUEZKFHS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.53, ALogP 5.11, HBA 8, HBD 0, PSA 79.38, QED 0.27
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(Cl)cc2)N=C(N)c2ccccc21
InChIKey: VNTZJRCGIQLNFC-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 428.92, ALogP 5.04, HBA 5, HBD 1, PSA 82.48, QED 0.69
Compound (SMILES): CCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIKey: JTVROUJNGJVMLQ-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 309.37, ALogP 3.62, HBA 5, HBD 1, PSA 75.01, QED 0.82
Compound (SMILES): OCCOc1ccc(C2=NCCO2)cc1
InChIKey: NQDAXIZYJRXVHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 207.23, ALogP 0.83, HBA 4, HBD 1, PSA 51.05, QED 0.8
Compound (SMILES): O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)Nc1ccc(F)c(F)c1
InChIKey: JCCRJQAZJOTGEW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.9, ALogP 4.6, HBA 6, HBD 1, PSA 81.29, QED 0.37
Compound (SMILES): O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(F)cc1
InChIKey: DYPDDLXSYUSODN-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 434.47, ALogP 2.85, HBA 7, HBD 3, PSA 121.28, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(OC(=O)c3ccc(Cl)cc3)n2)c1
InChIKey: XDFHBSRFYYCUAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.79, ALogP 4.5, HBA 5, HBD 0, PSA 72.21, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NCC(=O)N3CCCCCC3)cc2)cc1
InChIKey: PRBHGTNRXIGHLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.5, ALogP 4.15, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=NN(CCc1ccncc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZFPGGPXGWDOUOI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 333.39, ALogP 4.39, HBA 4, HBD 0, PSA 54.79, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3OCC2C(C)(C)C)cc1
InChIKey: UGPISNQBZVKYNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.46, ALogP 3.7, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): Cc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1.[Cl-]
InChIKey: DJLQORYILYXRTR-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14216 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.85, ALogP 4.4, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): O=C(c1ccccc1)c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIKey: AXXSVDYQSVXNQJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.33, ALogP 3.31, HBA 4, HBD 0, PSA 67.59, QED 0.54
Compound (SMILES): FC(F)(F)c1nnc2ccc(NCc3cccnc3)nn12
InChIKey: JGDSCYIABDRGOA-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 294.24, ALogP 2.15, HBA 6, HBD 1, PSA 68, QED 0.8
Compound (SMILES): CC(c1ccon1)N(C)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: XUKNRRSIOHNVOH-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 397.48, ALogP 3.29, HBA 5, HBD 0, PSA 75.88, QED 0.75
Compound (SMILES): Cc1ccc2onc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: IDTLBUZBXKFOMT-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 353.4, ALogP 3.17, HBA 4, HBD 0, PSA 49.58, QED 0.73
Compound (SMILES): COc1ccc2nc(N=Nc3ccc(O)c4ccccc34)sc2c1
InChIKey: AHQVSLCYCQPFFF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.39, ALogP 5.58, HBA 6, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): CC(C)CN(C(=O)COC(=O)C1c2ccccc2Oc2ccccc21)C1CCS(=O)(=O)C1
InChIKey: NXNOUJGGDNXAEU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.55, ALogP 3.14, HBA 6, HBD 0, PSA 89.98, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2CCCCCCC2)cc1
InChIKey: YXSWGHDOGYIRBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.42, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3cc2C#N)no1
InChIKey: IZBREHPKPIGZRY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19300 nM (pChEMBL 4.714000225067139)
Descriptors: MW 324.37, ALogP 3.13, HBA 6, HBD 1, PSA 91.81, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)n2cnc3ccccc32)cc1C
InChIKey: QOVGDZNYVQVROH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 37720 nM (pChEMBL 4.420000076293945)
Descriptors: MW 250.3, ALogP 3.34, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)CC(C)C)c1
InChIKey: OTPKQPJKMVMCCD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.38, ALogP 2.75, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Cl)c2)c(OC)cc1NC(=O)CN1CCCCC1
InChIKey: VLPCTINBENSVHG-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 446.94, ALogP 4.43, HBA 5, HBD 3, PSA 91.93, QED 0.58
Compound (SMILES): CC1CC(c2ccccc2)=Nc2ccccc2N1
InChIKey: ZFYHRUSMZXQQFT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.32, ALogP 4.01, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CC(C)Cn1c(=O)c(-[n+]2ccccc2)c([O-])c2ccccc21
InChIKey: VCVMSXPINPKAGZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.35, ALogP 2.01, HBA 3, HBD 0, PSA 48.94, QED 0.69
Compound (SMILES): O=C(NC(=S)Nc1cccc2[nH]ncc12)c1ccccc1
InChIKey: VMCASUVLRCBGMP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.36, ALogP 2.69, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)NNC(=S)NC(=O)c1cccnc1
InChIKey: KPPXKEDAJBGRNP-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 314.37, ALogP 1.34, HBA 4, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): COC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RBCBGASUKQTMAS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.3, ALogP 1.67, HBA 6, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2snnc2C)C1
InChIKey: RAPARVRTPONPRJ-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 363.87, ALogP 3.54, HBA 5, HBD 0, PSA 63.16, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C(c2c(OC)cc(OC)cc2OC)=NO[C@H]1C(=O)OC
InChIKey: XSBBELCDTQDPOK-TZMCWYRMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.33, ALogP 0.78, HBA 9, HBD 0, PSA 101.88, QED 0.69
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)c1cc(O)nc2ccccc12
InChIKey: PWBLWVLXMGIXNP-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 350.37, ALogP 2.45, HBA 5, HBD 2, PSA 88.52, QED 0.69
Compound (SMILES): CC(C)CC(C)NNC(=O)c1cc2ccccc2[nH]1
InChIKey: IYGSNPHFEOKFDA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 259.35, ALogP 2.84, HBA 2, HBD 3, PSA 56.92, QED 0.72
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccccc1Br
InChIKey: SVAGCAFOMRRHDH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.23, ALogP 4.93, HBA 3, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CCCCCn1c(CCNC(=O)c2cccc(C)c2)nc2ccccc21
InChIKey: HLBVPDMVWVPUBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.48, ALogP 4.51, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1
InChIKey: QEOYQMHKJRHLLF-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 463.58, ALogP 4.99, HBA 6, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)cc1
InChIKey: DXBMLJMHVDRGOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 562.58, ALogP 3.76, HBA 8, HBD 2, PSA 120.66, QED 0.31
Compound (SMILES): O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1
InChIKey: CRDZHSJVIGWTMX-JXMROGBWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.5, ALogP 4.49, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): N#Cc1ncc(Cl)c2ccccc12
InChIKey: SAKHFRXAQUXSGH-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 188.62, ALogP 2.76, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): COCCCNC(=O)c1ccc2c(=O)n(C3CCCC3)c(=S)[nH]c2c1
InChIKey: YWHDRDQGHOSUFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 2.94, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): C=Cc1ccc(Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3c2c2cc(OC)ccc2n3C)cc1
InChIKey: HMDFUZAIDVASLQ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.53, ALogP 4.65, HBA 6, HBD 0, PSA 58.16, QED 0.39
Compound (SMILES): COc1ccccc1-n1cc(-c2ccc(Br)cc2)nc1S
InChIKey: MBJFEPWAYXQVGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.26, ALogP 4.6, HBA 4, HBD 1, PSA 27.05, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1
InChIKey: AZUWASSGAPBLGR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.34, ALogP 2.62, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccc2nsnc12
InChIKey: FXHPOKRVZPKWCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 398.42, ALogP 2.23, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: WGUHNRWZOYTWHC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.03, ALogP 2.98, HBA 6, HBD 2, PSA 93.19, QED 0.64
Compound (SMILES): O=C(c1cnc2ccccn2c1=O)N1CCCc2ccccc21
InChIKey: WFTDCVJBPHFZKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 2.29, HBA 4, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(O)c([N+](=O)[O-])c2)=C(O)C1
InChIKey: ATBBPWPICQGUMN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.47, ALogP 4.79, HBA 7, HBD 3, PSA 137.97, QED 0.46
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc3ccccc3n2)c(O)c1
InChIKey: NOOFIJSXSDSEBF-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 332.36, ALogP 4.58, HBA 5, HBD 1, PSA 68.38, QED 0.59
Compound (SMILES): CN(C)c1cc(N)c2c(n1)CCC2.O=C(O)c1cncc(O)c1
InChIKey: CVZIGABNOIBUST-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 316.36
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1
InChIKey: IIXUKXMJLFXJDH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.38, ALogP 2.71, HBA 7, HBD 0, PSA 65.19, QED 0.74
Compound (SMILES): COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2cc(OC)ccc2OC)c1
InChIKey: FTQLJJVFTDMHST-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 397.43, ALogP 2.98, HBA 5, HBD 3, PSA 97.92, QED 0.7
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1C
InChIKey: QKXHXAWPFNUHTJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.57, ALogP 3.07, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: YYIQGBOGKAWPBV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.49, ALogP 1.96, HBA 7, HBD 3, PSA 130.15, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3o2)c(OC)c1
InChIKey: QLBQSKCZGQWTBU-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 297.31, ALogP 3.7, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CCC2CCCCC2)c1
InChIKey: JODAUPGXICTAPE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.63, ALogP 3.85, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): CCC(C(=O)NCCc1ccc(C)cc1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIKey: KQOUUHUOTAGOKA-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 443.55, ALogP 3.82, HBA 6, HBD 1, PSA 81.81, QED 0.47
Compound (SMILES): CC1CCCCN1C(=O)Nc1cccc(Cl)c1
InChIKey: JQFOFZSXPBHNSU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.74, ALogP 3.75, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCn1c2ccc(F)cc2c2nc3ccccc3nc21
InChIKey: DRLSMVVPUURELG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.29, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3
InChIKey: DVVFBWOFBXMYAZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.4, ALogP 2.16, HBA 8, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)CC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NHQUXPNXAZTMFE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.52, ALogP 5.15, HBA 4, HBD 0, PSA 51.21, QED 0.55
Compound (SMILES): CCOc1ccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)cc1
InChIKey: GLSCOAMPEHRJGF-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 393.51, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1
InChIKey: LSMBAMRMFQXUMT-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 349.46, ALogP 4.64, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CN(CCOC(=O)c1cccc(F)c1)Cc1ccccc1.Cl
InChIKey: RTXIVLXJAQIKEY-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 287.33, ALogP 3.11, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1cc(NCCC(=O)c2cccs2)c(OC)cc1Cl
InChIKey: BFWINJRRTQLOKE-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.82, ALogP 4.1, HBA 5, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: NBGIVYLNVPEPFY-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 440.57, ALogP 2.15, HBA 5, HBD 3, PSA 121.93, QED 0.37
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)c3ccc(F)cc3)cc2c1
InChIKey: OHOYVLMIQYGWPT-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 384.41, ALogP 3.11, HBA 5, HBD 2, PSA 82.89, QED 0.65
Compound (SMILES): COc1cccc(Cn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIKey: CXBZVDGOWGPODJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.31, ALogP 2.15, HBA 5, HBD 1, PSA 81.42, QED 0.8
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N2CCN(C)CC2)o1
InChIKey: BRTLFBDQFIOCKY-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 330.38, ALogP 2.25, HBA 5, HBD 0, PSA 55.15, QED 0.84
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NC1CCCCCC1
InChIKey: UHJVWVUUNMUDGN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.47, ALogP 3.23, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)oc2N2CCOCC2)cc1
InChIKey: IISKYFNLZZBSGD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.48, ALogP 3.24, HBA 6, HBD 0, PSA 72.64, QED 0.66
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: MMYGPQXUOJCGNN-IHRRRGAJSA-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 576.35, ALogP -0.78, HBA 8, HBD 6, PSA 205.79, QED 0.15
Compound (SMILES): Cn1c(-c2ccccc2O)cc2ccccc21
InChIKey: SUCHQVYFSMMIHY-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 223.28, ALogP 3.55, HBA 2, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1cccc(Cl)c1
InChIKey: NRLQQVYHXVOSAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.81, ALogP 4.14, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C)cc1C
InChIKey: HXQZMXAPDUPSJT-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.89, ALogP 3.54, HBA 7, HBD 0, PSA 71.05, QED 0.5
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1
InChIKey: XSMJZROHHUHUNA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 520.61, ALogP 3.72, HBA 7, HBD 1, PSA 102.64, QED 0.36
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CCC(=O)OCC)C(=O)[C@H]3CC[C@H]12
InChIKey: MRWOZXSPTLWVMH-KLXXKMQASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.49, ALogP 0.48, HBA 8, HBD 2, PSA 125.73, QED 0.19
Compound (SMILES): Nc1nc(SCC(=O)NC2CCCCC2)nc(O)c1-c1ccccc1
InChIKey: MZKFIIQHKRRXIB-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 358.47, ALogP 2.97, HBA 6, HBD 3, PSA 101.13, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2nccnc2C(=O)O)cc(OC)c1
InChIKey: OQYXJAFJAIXRKH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.27, ALogP 1.44, HBA 6, HBD 2, PSA 110.64, QED 0.86
Compound (SMILES): C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AQWBPGOGCRRTSW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.86, ALogP 3.99, HBA 5, HBD 0, PSA 62.74, QED 0.49
Compound (SMILES): CC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
InChIKey: LJBSTVLTPUILCP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 335.43, ALogP 2.86, HBA 6, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1ccccc1
InChIKey: UQSDLPHLFWUCRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.28, ALogP 4.7, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1ccc(F)cc1
InChIKey: ZWMGFYJOQWRFLA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.3, ALogP 4.39, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: UQUGFARTVWSTCN-FBMGVBCBSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 461.53, ALogP 5.72, HBA 6, HBD 1, PSA 96.07, QED 0.35
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: DPLWHHAFNKDYDU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): O=CN1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1
InChIKey: QULOBZQMMRBRRB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.35, ALogP 1.81, HBA 3, HBD 0, PSA 57.69, QED 0.68