lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: ZVIRBIDBBYOSHU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.37, ALogP 2.07, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)c1ccccc1
InChIKey: AFLJBISTDPDSFK-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 318.76, ALogP 2.74, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: RTEOQJDXTSPWRE-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 481.38, ALogP 1.92, HBA 9, HBD 1, PSA 86.32, QED 0.52
Compound (SMILES): CCC1CN(C(=O)Nc2ccc(C)c(F)c2)c2ccccc2S1
InChIKey: NDUSSPHRTIFZGR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.43, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: QGJMEBLBQUXRJV-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 401.44, ALogP 3.35, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1
InChIKey: AUGUBBXUTRDLNA-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 489.02, ALogP 4.25, HBA 6, HBD 1, PSA 87.91, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cncc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JIHMIOCYDYEKOV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.38, ALogP 3.5, HBA 6, HBD 1, PSA 99.29, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: DMKYIMQDGCLXOD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.54, ALogP 1.81, HBA 5, HBD 0, PSA 91.14, QED 0.7
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1
InChIKey: SWNVOLFQBPAHDX-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 378.44, ALogP 0.38, HBA 6, HBD 5, PSA 150.06, QED 0.29
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC
InChIKey: NNXXHJKYGRVJMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.51, ALogP 3.83, HBA 8, HBD 0, PSA 86.92, QED 0.51
Compound (SMILES): O=C(NCC1CCCO1)c1ccccn1
InChIKey: SXSPPGZKJKBIAU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 206.25, ALogP 0.99, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIKey: VJOLIJAISGEYRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.24, ALogP 3.26, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CC1=C(C(=O)OCCC(C)C)C(c2ccc3c(c2)OCO3)NC(=O)N1
InChIKey: CKIITAMTFZJNHS-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 346.38, ALogP 2.63, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: LALVDEWNMDWZIS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.38, ALogP 3.18, HBA 7, HBD 0, PSA 70.15, QED 0.51
Compound (SMILES): C[N+](C)(N)CCC[N+](C)(C)N
InChIKey: QTEHRLBEFQGPKD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 162.28, ALogP -0.72, HBA 2, HBD 2, PSA 52.04, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: WFXUGQUBKSHLLG-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 316.34, ALogP 3.45, HBA 6, HBD 2, PSA 89.28, QED 0.77
Compound (SMILES): CCCc1n[nH]c2c1C(CCC)C(C#N)=C(N)O2
InChIKey: LCTPTGIUIWNNDO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 246.31, ALogP 2.33, HBA 4, HBD 2, PSA 87.72, QED 0.85
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: VNCUTURSQHVXNR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.41, ALogP 2.96, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: HCDCRPHCBMMLOZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.4, ALogP 4.63, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): CCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1ccccc1
InChIKey: KUFARVJVCDJSND-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 490.63, ALogP 2.87, HBA 8, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): COc1ccc(Cn2ccn(Cc3cccc(OC)c3)c(=O)c2=O)cc1
InChIKey: YHZUHZFDURMYSS-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 352.39, ALogP 2.12, HBA 6, HBD 0, PSA 62.46, QED 0.64
Compound (SMILES): O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RYJDOSORDXMJJC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 1.65, HBA 7, HBD 0, PSA 105.84, QED 0.59
Compound (SMILES): Cc1sc2ncnc(NCCCN3CCCC3=O)c2c1C
InChIKey: SEBLKXJVKCMRHF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.42, ALogP 2.73, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2cccnc2)n[nH]1
InChIKey: LVQICQZMWDQLLJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.27, ALogP 1.67, HBA 5, HBD 1, PSA 91.84, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1
InChIKey: DUVMCXUWAGFIJI-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 308.36, ALogP 1.12, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: QWWNNUPMYBPMLX-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 = 11522 nM (pChEMBL 4.940000057220459)
Descriptors: MW 414.4, ALogP 3.13, HBA 10, HBD 2, PSA 149.07, QED 0.2
Compound (SMILES): COc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)cc1OC
InChIKey: QIRDGQYTVOOVCC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.46, ALogP 4.35, HBA 6, HBD 0, PSA 60.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Br
InChIKey: AFDJHXIOALGLQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.29, ALogP 3.29, HBA 5, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc2c3c(cccc13)CC2
InChIKey: IHZMVAXOWJFFHV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 366.44, ALogP 3.15, HBA 3, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCOCC1
InChIKey: SXKOSUSBZLANOA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.43, ALogP 3.01, HBA 6, HBD 0, PSA 72.64, QED 0.7
Compound (SMILES): COc1ccc(OC)c(Nc2cc(C)nc3ccccc23)c1
InChIKey: XAFFCERJMHIDRK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.35, ALogP 4.3, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIKey: RAHUOJTWCHPLKH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.62, ALogP 2.98, HBA 9, HBD 1, PSA 107.19, QED 0.36
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: ILXXNBNMMSTRRC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 2.94, HBA 8, HBD 0, PSA 74.29, QED 0.47
Compound (SMILES): CCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: IUZQRMQBPYSNOP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.4, ALogP 4.18, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccncc1
InChIKey: RDDACFLURLFRFC-LGMDPLHJSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 306.37, ALogP 2.77, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: QTAGQHZOLRFCBU-CYBMUJFWSA-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 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): c1cnc(N2CCC3(CCNCC3)CC2)nc1
InChIKey: APPLLDWQZMYSRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.33, ALogP 1.45, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)cc(OC)c1OC
InChIKey: MTCZKDYCMPZPGI-JXMROGBWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.38, ALogP 3.67, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O
InChIKey: VSOZBRCUSSEVMA-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 331.44, ALogP 3.18, HBA 4, HBD 0, PSA 56.14, QED 0.81
Compound (SMILES): COc1cccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc12
InChIKey: ZZQSNDFCESSYII-RMKNXTFCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 3.27, HBA 5, HBD 0, PSA 62.99, QED 0.61
Compound (SMILES): N#CC(NCCO)=C1C(=O)c2ccccc2C1=O
InChIKey: VLQIVCKNXQBXQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 242.23, ALogP 0.43, HBA 5, HBD 2, PSA 90.19, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1CCCC1
InChIKey: IYDIVTPTFGMDBE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.24, ALogP 3.96, HBA 4, HBD 1, PSA 67.53, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(C)C(=O)N3CCCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: GZODQQAJOKVOCZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.43, ALogP 1.83, HBA 4, HBD 0, PSA 36.02, QED 0.85
Compound (SMILES): COc1ccccc1Nc1nc(C2(C)CCC(=O)O2)cs1
InChIKey: YWYWKRUAONUPOT-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 = 4381 nM (pChEMBL 5.360000133514404)
Descriptors: MW 304.37, ALogP 3.45, HBA 6, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: KTJQGFGPGFRUQR-KEBDBYFISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.43, ALogP 3.3, HBA 6, HBD 3, PSA 146.01, QED 0.37
Compound (SMILES): COc1ccccc1-c1nc2ccccc2nc1-c1ccccc1OC
InChIKey: NVDKWWZFPXPNLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 4.98, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ODMCWJRQUMRGMT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.43, ALogP 3.55, HBA 6, HBD 0, PSA 110.06, QED 0.31
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)cc1
InChIKey: CQTGPQYEYYLLRH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.55, ALogP 2.93, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): Cl.N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIKey: JUQPZRLQQYSMEQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): CC1CCCCC1NC(=O)c1cc2c(=O)n3ccccc3nc2n1C
InChIKey: LXBNBEUAGNLAPR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.41, ALogP 2.49, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)cc1
InChIKey: VTZFQICGFIQGLW-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 317.35, ALogP 2.5, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2CCCC2)c1
InChIKey: IQHOEYITCUABKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.89, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1-c1ccccc1
InChIKey: DLHFETUGSYTIOJ-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 277.32, ALogP 3.88, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): CN1C(=O)/C(=N\N=C(\Nc2ccccn2)c2ccccn2)c2cc(Br)ccc21
InChIKey: YRWAISWFZGRWLP-BWAHOGKJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.29, ALogP 3.48, HBA 5, HBD 1, PSA 82.84, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1
InChIKey: PYBIFQDSTAUTOB-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 336.44, ALogP 3.29, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c(C)c1
InChIKey: DUSMPJPGAVRNID-DHDCSXOGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.37, ALogP 2.89, HBA 3, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): CCCC(C)NC(=O)c1ccc(F)cc1
InChIKey: OUFYAVNREBEKGV-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 209.26, ALogP 2.74, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Nc1nc(S)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIKey: OCJSLYFNHADSHA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.4, ALogP 3.38, HBA 4, HBD 2, PSA 51.8, QED 0.58
Compound (SMILES): CN(C)c1ccc(CN(C(=O)COc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: FVIYCVPEWPIVJE-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 420.51, ALogP 2.49, HBA 5, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CC1Cc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc2N1S(C)(=O)=O
InChIKey: WURKMBQZYDWJSK-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85421 nM (pChEMBL 4.067999839782715)
Descriptors: MW 427.55, ALogP 3.7, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Fc1ccc(NC(=S)N2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: FAXQEUBNBWDDQX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.41, ALogP 4.06, HBA 1, HBD 2, PSA 31.06, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3C)c2)nn1
InChIKey: KYIHMPBWNJTZIA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.5, ALogP 3.89, HBA 6, HBD 1, PSA 90.41, QED 0.66
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
InChIKey: YSSZCWYOIJUSDN-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 327.78, ALogP 2.82, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: FHHHFZHLCTZCSZ-VQHVLOKHSA-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 475.52, ALogP 2.08, HBA 8, HBD 3, PSA 116.38, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)c2ncccc12
InChIKey: MJKNJLAZNNSLRM-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.29, ALogP 3.13, HBA 4, HBD 0, PSA 59.27, QED 0.61
Compound (SMILES): CCOc1ccc(CN(C)CCc2ccccn2)cc1.O=C(O)C(=O)O
InChIKey: UDVJPDITZGZPHL-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): Oc1nc(N2CCN(c3ccccc3)CC2)nc2c1CCCC2
InChIKey: IUHUYCJRJLWYHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 310.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): Cc1ccc2c(CSc3nnc(N)s3)cc(=O)oc2c1
InChIKey: PHFUWZRYKHXYIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.38, ALogP 2.83, HBA 7, HBD 1, PSA 82.01, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(-[n+]2ccc3ccccc3c2)c([N+](=O)[O-])c1.[Cl-]
InChIKey: XKODWENIEJBEMB-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.26, ALogP 2.93, HBA 4, HBD 0, PSA 90.16, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIKey: UFNHAFHXTMSVPX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 2.15, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): COc1ccc(C2CC(=O)N(C)c3ccccc3S2)cc1OC
InChIKey: ZJWCOLQBMCCBOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.42, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1ccc(-c2csc(Nc3cccnc3)n2)cc1OC
InChIKey: YVCHHZVCQCZRBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.38, ALogP 3.97, HBA 6, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): CCC(C)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIKey: FRTZHUYOLKQDSU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 253.26, ALogP 3.02, HBA 5, HBD 1, PSA 98.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2cnn(-c3cccc([N+](=O)[O-])c3)c2N)cc1
InChIKey: ZJRPZJNFUUXQMR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 3.34, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1
InChIKey: IGGSTPUDZLJTTJ-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 = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 481.44, ALogP 4.12, HBA 11, HBD 1, PSA 143.03, QED 0.18
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: IBRMXGGWRBVFMS-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  53340 nM (pChEMBL 4.2729997634887695)
Descriptors: MW 402.45, ALogP 2.5, HBA 7, HBD 1, PSA 86.33, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(O)c2)cc1
InChIKey: RXCUCOIAFYSJFU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 4.18, HBA 3, HBD 2, PSA 62.46, QED 0.74
Compound (SMILES): CCOc1ccc(CNC(=O)CCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: CRWSXMFTZSQAPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.52, ALogP 3.3, HBA 7, HBD 1, PSA 91.04, QED 0.45
Compound (SMILES): COc1cccc(OC)c1CNC(=O)CCSCc1ccccc1F
InChIKey: MCFPLILXZDGAHF-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 363.45, ALogP 3.78, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: JWPLWTDHHYWSQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.52, ALogP 2.72, HBA 7, HBD 1, PSA 110.85, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21
InChIKey: SUDSASVRROTXIY-YPKPFQOOSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 396.45, ALogP 1.97, HBA 6, HBD 1, PSA 82.61, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1-n1nnc2ccccc21
InChIKey: GPASAOIPUJJXRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.4, ALogP 4.15, HBA 7, HBD 1, PSA 120.02, QED 0.35
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCOCC2)cc1
InChIKey: SBBGUWBXXPNMKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.44, ALogP 1.58, HBA 5, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1
InChIKey: YBAMZAFGTQQHMU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.51, ALogP 2.77, HBA 9, HBD 3, PSA 149.49, QED 0.39
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCOCC1
InChIKey: VOZOBWDAKWUGOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.13, ALogP 2.16, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CC(=O)NC(c1ccco1)c1cc(Br)c2cccnc2c1O
InChIKey: NWMYCGQBLDZOTE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.2, ALogP 3.52, HBA 4, HBD 2, PSA 75.36, QED 0.75
Compound (SMILES): CNc1nnc(-c2ccc(OC)cc2)s1
InChIKey: UXCIZAXCEPLKGE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.28, ALogP 2.26, HBA 5, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): CCC(CC)C(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: BMBUAGHYIDMJNF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.39, ALogP 3.54, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@H]4C[C@H]5C[C@@H](C4)C[C@H]3C5)no2)c1
InChIKey: GUTFVUHWTKMXNP-DQMAVYJBSA-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 394.47, ALogP 4.11, HBA 5, HBD 0, PSA 72.64, QED 0.71