lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)CSCC2=O)cc1OC
InChIKey: BTTMLVBPDCEJPG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 267.31, ALogP 1.31, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): Cc1ccccc1Nc1c(C)c(C)nc2ncnn12
InChIKey: PZIKNCZQJPGDHV-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 253.31, ALogP 2.79, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): COc1ccc(C)cc1N(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccc(N2CCOCC2)cc1
InChIKey: UASCIPOHQLQJTQ-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 517.63, ALogP 4.88, HBA 6, HBD 1, PSA 84.25, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2cccc(Br)c2)cc1
InChIKey: UEWIDABTDHKTMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.22, ALogP 3.18, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccc2c(CN(C)Cc3ccc(Cl)cc3)cc(=O)oc2c1
InChIKey: INSHIWBSZBAHHT-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 327.81, ALogP 4.39, HBA 3, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: UUDCURWIGRWXLL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 2.77, HBA 7, HBD 0, PSA 73.24, QED 0.5
Compound (SMILES): COCCc1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)cn1
InChIKey: QTYIJKFBGNNQCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.52, ALogP 2.7, HBA 7, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): CCCC(C)c1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1
InChIKey: NRXSQGVATXCWLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.51, ALogP 3.61, HBA 5, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1Cc1ccc(OC)c(OC)c1
InChIKey: LTDYDEIMJGYYLO-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 336.39, ALogP 0.96, HBA 6, HBD 1, PSA 77.1, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C2=NNC(=O)CC2)cc1
InChIKey: DCXOGDFXYWSZPU-GORDUTHDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.27, ALogP 1.97, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1
InChIKey: FMTLCHMDCODKFY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12.Cl
InChIKey: VNVVFKOQTSLNHR-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 566.75, ALogP 5.11, HBA 7, HBD 0, PSA 83.05, QED 0.24
Compound (SMILES): CCC(C)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: UKHAMZBIMNTOHU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.36, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC12CCC(C(=O)NC3CCCC3)(CC1=O)C2(C)C
InChIKey: UCEYPXUDZFDONN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.38, ALogP 2.83, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1cccc2cc(CN(CCCO)C(=O)Nc3ccc(Cl)cc3)c(O)nc12
InChIKey: TWWZXKSBYYJYTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.88, ALogP 4.32, HBA 4, HBD 3, PSA 85.69, QED 0.58
Compound (SMILES): CC(C)CN(CCOc1cccc(N2C(=O)C3=C(CCCC3)C2=O)c1)CC(C)C
InChIKey: OYTKEIJLRHGTLK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.55, ALogP 4.42, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIKey: URSBOPHGBVVHIJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.38, ALogP 3.79, HBA 4, HBD 1, PSA 72.2, QED 0.56
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])ccc1Cl
InChIKey: DUXRWCAYEDSCKM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.73, ALogP 2.92, HBA 6, HBD 1, PSA 119.25, QED 0.67
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)NC3=N1
InChIKey: YLGLBGPCVQKLMK-SAZGQGMLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.43, ALogP 0.3, HBA 10, HBD 1, PSA 115.76, QED 0.53
Compound (SMILES): CC(=O)OC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: XDQDVCJNJFUBLE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 2.37, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): C#CCNc1c2c(nc3ncnn13)CC(C)CC2
InChIKey: ZMXMYXKICFIOOQ-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 241.3, ALogP 1.29, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2cc(C)cc(C)c2)cc1
InChIKey: ZVRBPQRCSFBOSR-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 460.57, ALogP 5.66, HBA 4, HBD 1, PSA 71.78, QED 0.49
Compound (SMILES): CC(C)CC(=O)NC(c1cccs1)c1ccc2cccnc2c1O
InChIKey: MDLWLVWPYPTEPB-UHFFFAOYSA-N
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 = 3706 nM (pChEMBL 5.429999828338623)
Descriptors: MW 340.45, ALogP 4.25, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CCCCCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1
InChIKey: PPAZSZDOURUFBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.82, ALogP 4.65, HBA 4, HBD 0, PSA 53.98, QED 0.64
Compound (SMILES): CC(C)CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GNXQJDDYSMMYSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.36, ALogP 1.28, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): COc1cccc(C2=NN(C(=O)c3ccccc3)C(O)(C(F)(F)F)C2)c1
InChIKey: ZTXONOJXMVSSIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.32, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): Cc1ccc(OCCn2cnc3ccccc3c2=O)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: WTTYNUPONJXFLF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.32, ALogP 2.69, HBA 6, HBD 0, PSA 87.26, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: KZNNGKUYBGZWFY-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 353.85, ALogP 4.22, HBA 4, HBD 0, PSA 28.6, QED 0.7
Compound (SMILES): O=C(CSc1nnc(C2CCCCC2)n1-c1ccccc1)NCc1ccco1
InChIKey: MQCWNKFOMCRVKV-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 396.52, ALogP 4.32, HBA 6, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2c(C)cc(C)cc2-n2cccn2)CC1
InChIKey: YTGGZTZJNBIMGR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92453 nM (pChEMBL 4.033999919891357)
Descriptors: MW 439.6, ALogP 4.59, HBA 6, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCOCC3)o2)cc1
InChIKey: XZEDXNSKZZMSDY-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 414.48, ALogP 3.41, HBA 7, HBD 0, PSA 81.87, QED 0.61
Compound (SMILES): CCc1ccccc1N1CN(Cc2cccnc2)CN=C1S
InChIKey: BMGBFUMRYLTPIW-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 312.44, ALogP 3.17, HBA 4, HBD 1, PSA 31.73, QED 0.88
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIKey: TUQIXKOXPUYACG-CPNJWEJPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.41, ALogP 3.55, HBA 3, HBD 0, PSA 35.91, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2ccc(Br)o2)cc1
InChIKey: MXZDTOYFXVGYLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.21, ALogP 2.57, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): COc1cc(-c2nc3ccccn3c2N)ccc1O
InChIKey: KLGHXLHELHJKEL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 2.3, HBA 5, HBD 2, PSA 72.78, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)O
InChIKey: INQCWEIRWMEEHN-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 221.28, ALogP 2.65, HBA 2, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): CN(C)c1ccc2nsnc2c1[N+](=O)[O-]
InChIKey: DREQNHIYBAZRBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.25, ALogP 1.67, HBA 6, HBD 0, PSA 72.16, QED 0.57
Compound (SMILES): N#CC(O)c1ccccc1
InChIKey: NNICRUQPODTGRU-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 133.15, ALogP 1.24, HBA 2, HBD 1, PSA 44.02, QED 0.59
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1
InChIKey: IUVZVQJMTNCJFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.42, ALogP 2.16, HBA 7, HBD 0, PSA 71.05, QED 0.55
Compound (SMILES): CC(C)Nc1nnc(SCc2cc(=O)n3ccsc3n2)s1
InChIKey: VTODCKGLXNORCM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.47, ALogP 2.72, HBA 9, HBD 1, PSA 72.18, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCOCC3)sc2c1
InChIKey: VFWLTERDEYTHEO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 0.97, HBA 7, HBD 1, PSA 88.6, QED 0.88
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(-c2ccc(F)cc2)o1
InChIKey: TWSHEHPASLJVLH-LFIBNONCSA-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 358.39, ALogP 3.39, HBA 5, HBD 0, PSA 55.04, QED 0.77
Compound (SMILES): COc1ccc(CSc2nc(O)cc(=O)n2CC(C)C)cc1F
InChIKey: IZFUUBIEZHRVKD-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.4, ALogP 3.04, HBA 6, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): Cn1c(SCC(=O)NC2CC2)nnc1-c1cccs1
InChIKey: BSAYFSNNJNVBOJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.41, ALogP 1.91, HBA 6, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1
InChIKey: ZZPQDIMMVWETEJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.38, ALogP 0.77, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): COc1ccc(-c2csc3ncnc(NCCCO)c23)cc1
InChIKey: AEWVNDBQKCKYFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.4, ALogP 3.16, HBA 6, HBD 2, PSA 67.27, QED 0.68
Compound (SMILES): NC(=NOC(=O)Cc1cccs1)c1cccc([N+](=O)[O-])c1
InChIKey: VEVNBVSNLIZRGS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.32, ALogP 2.06, HBA 6, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CCOc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: MOPXOUCQMKVGAY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.39, ALogP 2.76, HBA 6, HBD 1, PSA 59.51, QED 0.92
Compound (SMILES): CCOCCCN=C(S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1
InChIKey: XTAZKLRWQPNOIH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.6, ALogP 3.95, HBA 5, HBD 1, PSA 64.75, QED 0.33
Compound (SMILES): Cc1cc2nc(CSc3ccc(Cl)cc3)cc(O)n2n1
InChIKey: LXGGLQZWJHWJPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.79, ALogP 3.69, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)CC1
InChIKey: MOTOTQUKQKHMDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.89, ALogP 3.42, HBA 4, HBD 2, PSA 85.87, QED 0.65
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)/C(=C/C#N)N1
InChIKey: NWMOJBLCQMUUTA-SXGWCWSVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.33, ALogP 3.63, HBA 2, HBD 1, PSA 35.82, QED 0.72
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1ccccc1
InChIKey: CVFQTODNXGGXKJ-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 464.57, ALogP 4.48, HBA 6, HBD 2, PSA 87.16, QED 0.49
Compound (SMILES): O=S(=O)(CCc1nc2ccccc2s1)c1ccc2ccccc2c1
InChIKey: IQHFBCSZKYWXGT-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 353.47, ALogP 4.47, HBA 4, HBD 0, PSA 47.03, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(COC(=O)c3cccs3)cc2c1
InChIKey: MKZQTGYFCIZIKT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.35, ALogP 3.67, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): CC1(C)Cc2nc3sc(C(N)=O)c(N)c3cc2CO1
InChIKey: OGJFDLGNYPRTNK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.35, ALogP 1.83, HBA 5, HBD 2, PSA 91.23, QED 0.83
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: TYEFPKDQDVGYBI-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 452.56, ALogP 4.95, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIKey: NFOGCEURFJXCRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.75, ALogP 4.29, HBA 4, HBD 0, PSA 47.9, QED 0.72
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1
InChIKey: OKKPIGVGNNUGPT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.28, ALogP 3.07, HBA 4, HBD 1, PSA 85.38, QED 0.67
Compound (SMILES): CC(C)CNC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1
InChIKey: IXZLBERJHJGNJW-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 416.55, ALogP 2.43, HBA 7, HBD 1, PSA 93.01, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCN3CCOCC3)ccc2N2CCOCC2)cc1
InChIKey: PWLZOPKDHWHFNP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.64, ALogP 1.78, HBA 8, HBD 2, PSA 109.44, QED 0.46
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1
InChIKey: ILOWTOBIXUUION-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.4, ALogP 3.59, HBA 7, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1
InChIKey: AOFYQDCROMJMIF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.85, ALogP 3.3, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GSXWDYQASHDPLR-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 296.28, ALogP 3.14, HBA 6, HBD 0, PSA 66.61, QED 0.74
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccnc3)n2)cc1
InChIKey: XYPXKWFKOLIOOE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.38, ALogP 4.06, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1
InChIKey: DAKDJSMVEJGCER-XGMUFTHNSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 29824.7 nM (pChEMBL 4.53000020980835)
Descriptors: MW 504.57, ALogP 2.38, HBA 9, HBD 1, PSA 146.39, QED 0.38
Compound (SMILES): CCCc1nc(Nc2nc3ccccc3o2)nc(C)c1C(=O)OCC
InChIKey: JYZYGVPRZCICDF-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 340.38, ALogP 3.8, HBA 7, HBD 1, PSA 90.14, QED 0.68
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NC1CCCCCC1
InChIKey: JSYQTIHHWKDGKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.95, ALogP 4.39, HBA 4, HBD 1, PSA 78.19, QED 0.57
Compound (SMILES): C=CCn1c(=O)n(CCOC)c(=O)c2sc3ccccc3c21
InChIKey: JBSKHSQORPHOAK-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 316.38, ALogP 2.21, HBA 6, HBD 0, PSA 53.23, QED 0.68
Compound (SMILES): CC(C)OC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: MHPLVIDDEXFYHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 246.27, ALogP 1.29, HBA 6, HBD 0, PSA 69.9, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SC/C=C/c2ccccc2)o1
InChIKey: PCKCLAQSWPIHIX-KXKDPZRNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 4.95, HBA 6, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: SITVIVHADKOSMU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 492.67, ALogP 5.17, HBA 6, HBD 0, PSA 66.4, QED 0.39
Compound (SMILES): CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1cccc(OC)c1
InChIKey: KCQFIYBAIVAWDT-UHFFFAOYSA-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 434.49, ALogP 3.01, HBA 5, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): COc1ccc2c(CNCc3cccs3)c(C(=O)O)n(Cc3ccc(F)cc3Cl)c2c1
InChIKey: LKCDFQHFORRYQR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.94, ALogP 5.54, HBA 5, HBD 2, PSA 63.49, QED 0.36
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1
InChIKey: BTFXJTPKTCCICD-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 444.57, ALogP 5.37, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COCCNC(=O)C1(C(F)(F)F)C/C(=C\Cc2ccccc2)CCCO1
InChIKey: LBXBAZUHXKXJHD-YBEGLDIGSA-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 371.4, ALogP 3.42, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): CCc1ccc(S(=O)(=O)NCC(O)COc2ccc(OC)cc2)cc1
InChIKey: HMDQOVRQIRUHJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.45, ALogP 1.98, HBA 5, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC1
InChIKey: JSQJNXZXECHNSO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.42, ALogP 2.3, HBA 4, HBD 1, PSA 79.62, QED 0.9
Compound (SMILES): CC(C)CCOCc1nc(O)c2c3c(sc2n1)CC(C)CC3
InChIKey: UYQAOACITRHOIH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.46, ALogP 4.08, HBA 5, HBD 1, PSA 55.24, QED 0.84
Compound (SMILES): CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC3CC3)N21.O=C(O)C(F)(F)F
InChIKey: CHAXNIOSZQMRQD-SUUZZYOJSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.55, ALogP 2.31, HBA 7, HBD 0, PSA 79.28, QED 0.5
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: YVSFWYOBRXMEFS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.45, ALogP 5.43, HBA 3, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC2CN3C(CCC(C)C3c3ccc(Br)cc3)C(=O)O2)cc1
InChIKey: ZYDDNRNLNLHSNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 508.43, ALogP 4.23, HBA 6, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12
InChIKey: BYEIVLYEKGOYEE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.35, ALogP 4.89, HBA 5, HBD 1, PSA 60.33, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C(C)OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: JYJKZOAJTPLIOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.47, ALogP 1.99, HBA 6, HBD 2, PSA 113.93, QED 0.7
Compound (SMILES): Br.CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
InChIKey: QIWPLNCGUKEFHV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.27, ALogP 4.86, HBA 3, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): CSc1nc(N(C)C)c2ccccc2n1
InChIKey: KGOWOUCRJSTHHU-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 219.31, ALogP 2.42, HBA 4, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIKey: HZXOWBLBPRWBTK-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 392.5, ALogP 4.47, HBA 3, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): Cc1ccccc1Nc1scc(-c2ccc(Cl)cc2)[n+]1-c1ccccc1C.[Br-]
InChIKey: LKTZHDVFQOXWCR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 391.95, ALogP 6.71, HBA 2, HBD 1, PSA 15.91, QED 0.38
Compound (SMILES): CCc1nc(Nc2ccccc2OC)c2oc3ccccc3c2n1.Cl
InChIKey: BDZBRUXKRVYAOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.36, ALogP 4.69, HBA 5, HBD 1, PSA 60.18, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCC[n+]1ccc(C)cc1
InChIKey: JDKRQGOIZPRQRU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.51, ALogP 5.98, HBA 0, HBD 0, PSA 3.88, QED 0.31
Compound (SMILES): CCCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)NCCc1ccc(F)cc1
InChIKey: PLGUWQAELIKMMS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.46, ALogP 4.58, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1ccc(-c2cc(OC)ccc2OC)o1
InChIKey: OMYVVCMUBPVIEB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized analogues. (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 2332 (Dose response screen (S1P4 antagonists)), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.43, ALogP 5.09, HBA 4, HBD 1, PSA 60.7, QED 0.66
Compound (SMILES): S=P(c1ccccc1)(c1ccccc1)c1cnc2ccccn12
InChIKey: FPHKOMPAHWNIOS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 12324.3 nM (pChEMBL 4.909999847412109)
Descriptors: MW 334.38, ALogP 3.09, HBA 3, HBD 0, PSA 17.3, QED 0.54