lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCN2CCN(Cc3ccccc3)CC2)CC1
InChIKey: PAQKGNKIEUYUOB-FVNHVHOESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.59, ALogP 1.21, HBA 8, HBD 2, PSA 101.2, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2[nH]1)c1ccncc1
InChIKey: FXOYCSNHVKWTTR-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.4, ALogP 2.59, HBA 5, HBD 2, PSA 83.03, QED 0.43
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N/N=C/c2ccccc2OCC(=O)O)nc2ccccc2c1=O
InChIKey: NPICNOVWUGADCD-MZJWZYIUSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.55, ALogP 3.4, HBA 8, HBD 2, PSA 122.88, QED 0.16
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)cc1
InChIKey: DSFDXSJRMCRMTL-XSFVSMFZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.44, ALogP 2.76, HBA 4, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): COc1ccc(/C=N/OC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIKey: YHSICSXXRCJROM-MHWRWJLKSA-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 315.29, ALogP 3.19, HBA 6, HBD 1, PSA 103.06, QED 0.39
Compound (SMILES): O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: MKNXAZKOFZVPTJ-DJKKODMXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.19, ALogP 4.77, HBA 3, HBD 0, PSA 38.66, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)/N=c3\sccn3CC(N)=O)cc2)cc1
InChIKey: ZBTYRLKRNJXFIM-GFMRDNFCSA-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 459.55, ALogP 1.68, HBA 7, HBD 3, PSA 135.65, QED 0.47
Compound (SMILES): O=C(CN1CCSCC1)N/N=C/c1ccc(Cl)cc1
InChIKey: YLBMXMIRAXVCPQ-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.81, ALogP 1.84, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1OC
InChIKey: LVNLWCCVSQOFEF-LMTJQJACSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 5.38, HBA 5, HBD 0, PSA 51.13, QED 0.46
Compound (SMILES): COc1cc(/C=N/CC2OCCc3ccccc32)cc(OC)c1
InChIKey: IPTZVBJMDLXKST-UDWIEESQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 618.36 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.38, ALogP 3.44, HBA 4, HBD 0, PSA 40.05, QED 0.79
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)s1
InChIKey: IFEVAPPPBQOISG-DEDYPNTBSA-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 356.5, ALogP 2.32, HBA 5, HBD 1, PSA 47.94, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(/C=N/N2C(C)CCCC2C)cc1
InChIKey: ANKWRWPTZIYQHN-GZTJUZNOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): O/N=C/c1ccc2ccccc2n1
InChIKey: BOHDZKSQXXJHBO-YRNVUSSQSA-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 172.19, ALogP 2.04, HBA 3, HBD 1, PSA 45.48, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1
InChIKey: KCNVABCHNAWYPA-QOCHGBHMSA-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 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21
InChIKey: JRVBSVVWLCMZAI-DQSJHHFOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 551.65, ALogP 3.37, HBA 8, HBD 0, PSA 107.27, QED 0.34
Compound (SMILES): CCCCc1ccc(/C(C)=N/Nc2cc(N3CCOCC3)nc(C)n2)cc1
InChIKey: QBFALBLSXWEBNQ-LFVJCYFKSA-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 367.5, ALogP 3.8, HBA 6, HBD 1, PSA 62.64, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1
InChIKey: UGZPXYGJTXVIML-DEDYPNTBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.38, ALogP 3.16, HBA 4, HBD 0, PSA 52.98, QED 0.63
Compound (SMILES): Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: MHKCQMPQYINNOE-ZMOGYAJESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.46, ALogP 3.7, HBA 7, HBD 2, PSA 111.33, QED 0.51
Compound (SMILES): CCCCCCC1CC(C)(/C(C)=N/NC(N)=O)OC1=O
InChIKey: MCGPENDGLIEHJX-MHWRWJLKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 283.37, ALogP 2.32, HBA 4, HBD 2, PSA 93.78, QED 0.32
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: JDBVPCOXRNSLLB-AWQFTUOYSA-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 354.44, ALogP 3.27, HBA 6, HBD 2, PSA 89.6, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)Nc1ccccc1)c1ccc2ccccc2c1
InChIKey: GLUAOZKOYNUASJ-KGENOOAVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.37, ALogP 4.39, HBA 2, HBD 2, PSA 53.49, QED 0.55
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1
InChIKey: YWEWTZSURKJYGT-UFWORHAWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.77, ALogP 3.22, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3
InChIKey: ZVFUTTWUTZPNCL-CNHKJKLMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.25, ALogP 3.57, HBA 6, HBD 0, PSA 60.39, QED 0.64
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/C1=C(O)c2ccccc2CC1
InChIKey: YVQWRSIXCPHLGE-YBFXNURJSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.34, ALogP 4.52, HBA 4, HBD 1, PSA 75.73, QED 0.51
Compound (SMILES): CN(/N=C/c1ccncc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: KWCSDJJCMRBRLF-MHWRWJLKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.34, ALogP 1.5, HBA 5, HBD 0, PSA 74.99, QED 0.62
Compound (SMILES): COc1ccc(/C=N/CCC2(O)CC(C)N(C)CC2C)cc1
InChIKey: WOAIYBQMKKZABM-XDHOZWIPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.43, ALogP 2.6, HBA 4, HBD 1, PSA 45.06, QED 0.85
Compound (SMILES): CC/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1
InChIKey: VLLKAGFSNNHPGB-XUTLUUPISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 4.75, HBA 4, HBD 0, PSA 47.89, QED 0.44
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: ABHBFRWEFQZMLB-VAWYXSNFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.48, ALogP 3.91, HBA 7, HBD 2, PSA 110.53, QED 0.41
Compound (SMILES): Br.O=C(/N=c1\nc2ccccn2s1)c1ccccc1
InChIKey: JKCXNLLPBZUAIB-GVYCEHEKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.3, ALogP 2.14, HBA 4, HBD 0, PSA 46.73, QED 0.67
Compound (SMILES): C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: WRKFUTGCRZAWRB-BUVRLJJBSA-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 376.42, ALogP 4.14, HBA 7, HBD 2, PSA 105.34, QED 0.36
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: NGFWSSLLFGYAJC-HZHRSRAPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.48, ALogP 3.53, HBA 8, HBD 1, PSA 137.2, QED 0.22
Compound (SMILES): CC(C)C12CN3CCN(CC(C3)/C1=N\O)C2
InChIKey: LMHINNNBCHWPEB-ACCUITESSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 223.32, ALogP 0.72, HBA 4, HBD 1, PSA 39.07, QED 0.53
Compound (SMILES): CC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1
InChIKey: ABWQSUMBSFDROA-YECQTARSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.35, ALogP 3.25, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): O=C(CSc1ccccn1)N/N=C/C=C/c1ccccc1
InChIKey: GTHBIDPZLIYMBG-PXYULHTISA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.38, ALogP 2.99, HBA 4, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): Cc1c(/C=N/n2cnnc2)c2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: BAGWDNCWRTVDBN-WYMPLXKRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.85, ALogP 4.16, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): O=C(COc1ccccc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1
InChIKey: NDXJOZLVYZKSRJ-VXPUYCOJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 402.5, ALogP 2.37, HBA 5, HBD 0, PSA 76.04, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccncc1
InChIKey: LWGFBWMAJBIBAJ-CPNJWEJPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 66.82, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1
InChIKey: KHSSMWYODSZZSL-SSDVNMTOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.32, ALogP 3.38, HBA 5, HBD 2, PSA 88.38, QED 0.56
Compound (SMILES): CN1C(=O)CC(C(=O)O)S/C1=N\c1cc(Cl)cc(Cl)c1
InChIKey: NMSFGLSIKFCNBA-QINSGFPZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.2, ALogP 3.03, HBA 4, HBD 1, PSA 69.97, QED 0.9
Compound (SMILES): O=C(C/C=N\OCc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1Cl
InChIKey: ZVUUOWQEGNKERE-YXSASFKJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.08, ALogP 5.8, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2c(Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1OC
InChIKey: DWBNMUXKKSNVTN-LQKURTRISA-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 488.54, ALogP 3.81, HBA 8, HBD 1, PSA 96.2, QED 0.27
Compound (SMILES): CO/N=C\CC(=O)Nc1ccc(F)cc1
InChIKey: QKEGANLGAJLDOT-GHXNOFRVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.21, ALogP 1.79, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)o1
InChIKey: MSLKYUFDJZPCDK-LDADJPATSA-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 293.33, ALogP 3.14, HBA 4, HBD 1, PSA 59.53, QED 0.59
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3ccccn3)n2n1
InChIKey: DRGFOMUSGSENTQ-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.3, ALogP 1.41, HBA 6, HBD 0, PSA 71.57, QED 0.53
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)Cc1ccc(Cl)cc1
InChIKey: DULIIBINJJDACZ-HYARGMPZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 357.84, ALogP 2.73, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1ccccc1
InChIKey: BJLFTRHFCPKDBI-RCCKNPSSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.51, ALogP 2.78, HBA 7, HBD 1, PSA 111.13, QED 0.32
Compound (SMILES): CC1=Nc2ncnn2C(c2cccnc2)/C1=C(\O)OC1CCCCC1
InChIKey: MJFQQSNRQAJFKJ-BMRADRMJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.4, ALogP 3.49, HBA 7, HBD 1, PSA 85.42, QED 0.87
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccs2)cc1
InChIKey: MHMAIACDKOOBRS-XXDDWHJSSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.41, ALogP 2.04, HBA 5, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1ccc(C)cc1
InChIKey: TZAZBMJQVBYWGK-LICLKQGHSA-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 316.31, ALogP 2.66, HBA 7, HBD 0, PSA 90.99, QED 0.37
Compound (SMILES): COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1)/C(=C(\O)OC1CCCCC1)C(C)=N2
InChIKey: VIYWPPNRIJIKIB-DYTRJAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.5, ALogP 3.9, HBA 10, HBD 1, PSA 117.29, QED 0.51
Compound (SMILES): Cc1snc(S(=O)(=O)/C(C#N)=N\Nc2ccccc2)c1C#N
InChIKey: COSPWTAAFRFUFT-ATVHPVEESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 2.05, HBA 8, HBD 1, PSA 119, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc2c(c1)OCO2
InChIKey: XASREJOFUMHHHU-LZYBPNLTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.26, ALogP 1.57, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): C/C(CC(=O)NC1CCCC1)=N\NC(=O)C1CCCCC1
InChIKey: HLSGYFKLXVDLMD-LDADJPATSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.41, ALogP 2.51, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): CCn1ncc(/C=N/O)c1C
InChIKey: NGWDPILMOAAZCI-WEVVVXLNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 153.18, ALogP 1.02, HBA 4, HBD 1, PSA 50.41, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc(F)cc1
InChIKey: NVCZGFYFWYNHFF-CIAFOILYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.39, ALogP 3.87, HBA 5, HBD 1, PSA 67.76, QED 0.32
Compound (SMILES): COc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1
InChIKey: QLJSQCADIANHJF-VBKFSLOCSA-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 295.36, ALogP 2.16, HBA 6, HBD 1, PSA 91.55, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1sccc1C)c1cccnc1
InChIKey: RFKQFMTXGRAMIT-XNTDXEJSSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 259.33, ALogP 2.61, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)/C=C/c1ccco1)c1ccc(Cl)cc1
InChIKey: MDVRIICLPWHXOJ-DERKEVEESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.79, ALogP 2.6, HBA 4, HBD 2, PSA 83.7, QED 0.48
Compound (SMILES): Cc1cccc(/C=N\NC(=O)c2sccc2-n2cccc2)c1
InChIKey: CFWXNDFXMPDHJP-PDGQHHTCSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.39, ALogP 3.61, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1
InChIKey: YPTZRPSGOPCLLG-JFLMPSFJSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.64, ALogP 4.58, HBA 5, HBD 2, PSA 75.19, QED 0.23
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccco1
InChIKey: KZEFMEMMVOXWHL-TURZUDJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 519.61, ALogP 4.51, HBA 11, HBD 1, PSA 118.21, QED 0.19
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1
InChIKey: BSQOFEVOCNNGOR-WGOQTCKBSA-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 482.56, ALogP 3.86, HBA 7, HBD 1, PSA 103.29, QED 0.27
Compound (SMILES): Cc1ccc(/C=N\NC(=O)C2CC(=O)N(c3ccccc3)C2)o1
InChIKey: OCWYQDBFUWVCKT-ZDLGFXPLSA-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 311.34, ALogP 2.09, HBA 4, HBD 1, PSA 74.91, QED 0.69
Compound (SMILES): Cc1cc(C)c2nc3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1
InChIKey: YUTWQOUWDPILBV-LICLKQGHSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 390.47, ALogP 2.26, HBA 7, HBD 0, PSA 61.3, QED 0.44
Compound (SMILES): CC1=NC2=C(C(=O)CCC2)C(c2cccs2)/C1=C(\O)OC(C)C
InChIKey: WTMARHGBLDWSET-OBGWFSINSA-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 331.44, ALogP 4.51, HBA 5, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): CC(C)c1ccc(/C=N/n2cnnc2)cc1
InChIKey: MHZVCDJGINXKCH-VIZOYTHASA-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 214.27, ALogP 2.28, HBA 4, HBD 0, PSA 43.07, QED 0.74
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C1CC1
InChIKey: KNBLJJODYPYIBK-FRKPEAEDSA-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 306.16, ALogP 2.79, HBA 2, HBD 2, PSA 57.25, QED 0.66
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)s1
InChIKey: OBGQBWGDQMUTCI-AWNIVKPZSA-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 313.18, ALogP 3.18, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): COCC(C)/N=C\C1=C(O)CC(C)(C)CC1=O
InChIKey: FHECNLNBOJVOJY-AUWJEWJLSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.31, ALogP 2.29, HBA 4, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): COC(=O)C(=N/Nc1ccccc1C(=O)OC)/C(C)=N/O
InChIKey: YFNRSPVUDJSCGH-ZYHSJPTQSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71500 nM (pChEMBL 4.145999908447266)
Descriptors: MW 293.28, ALogP 1.26, HBA 8, HBD 2, PSA 109.58, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1C
InChIKey: VYDGSHGRAYPMSG-HMMYKYKNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.41, ALogP 3.52, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCn1c(=O)[nH]c2ccccc2/c1=N/C(=O)c1ccc(F)cc1
InChIKey: AZCZVJJMFOUNKQ-HKWRFOASSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.32, ALogP 2.23, HBA 3, HBD 1, PSA 67.22, QED 0.79
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccccn1
InChIKey: MICCKDHYGHOYBY-GIJQJNRQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.3, ALogP 1.58, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RYIMZCLYQWHUKG-LPYMAVHISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.44, ALogP 2.07, HBA 6, HBD 1, PSA 97.3, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1O
InChIKey: DUCAOPRNTQGWOQ-OVCLIPMQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.28, ALogP 2.07, HBA 5, HBD 2, PSA 84.06, QED 0.66
Compound (SMILES): O=C(O)c1ccc(/C=N/O)cc1
InChIKey: UYCPLAQBBAOCGQ-WEVVVXLNSA-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 165.15, ALogP 1.19, HBA 3, HBD 2, PSA 69.89, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc2[nH]cnc2c1
InChIKey: FNCMTJQTPCSTJV-QGMBQPNBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.29, ALogP 2.23, HBA 5, HBD 2, PSA 113.28, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)/N=C2/C(=O)N(CC(=O)O)c3ccccc32)cc1
InChIKey: KQGSZHXLYSHZON-HTXNQAPBSA-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 387.42, ALogP 1.45, HBA 5, HBD 1, PSA 107.35, QED 0.78
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCCCC1
InChIKey: JUSMNEVKVQGNRX-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.28, ALogP 1.44, HBA 4, HBD 0, PSA 57.21, QED 0.56
Compound (SMILES): CNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIKey: CFQHWPNPVPDKNP-ATJXCDBQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.45, ALogP 2.82, HBA 6, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): C/C(=N\NC(=O)C(=O)Nc1cc(Cl)ccc1Cl)c1ccncc1
InChIKey: XTDRFEXKSJPTMX-AWQFTUOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.19, ALogP 2.87, HBA 4, HBD 2, PSA 83.45, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)C1CC1(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: YQQYCKGWRWVDIJ-KOEQRZSOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.45, ALogP 4.44, HBA 4, HBD 1, PSA 84.6, QED 0.38
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1/C(O)=C(C#N)/C=N/c1ccccc1
InChIKey: WVLJCDHMLKOGCQ-XMLAWWABSA-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 362.82, ALogP 6.1, HBA 4, HBD 1, PSA 69.52, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccs2)[nH]n1
InChIKey: XSDKEFDGLQVGGK-IZZDOVSWSA-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 234.28, ALogP 1.54, HBA 4, HBD 2, PSA 70.14, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: GNWZJSPOMQTPTG-YDZHTSKRSA-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 425.56, ALogP 4.41, HBA 7, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): COc1ccc(CCN2/C(=N/C(=O)CC(C)C)SC3CS(=O)(=O)CC32)cc1
InChIKey: SPTLSWGCVONJKD-VXPUYCOJSA-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 410.56, ALogP 2.38, HBA 5, HBD 0, PSA 76.04, QED 0.72
Compound (SMILES): CCCCOC(=O)N/N=C/C=C/c1ccccc1
InChIKey: FCGRHKAUONETBL-UNRYZTPYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 246.31, ALogP 3.21, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)c1
InChIKey: RLMSKOKRNYGMRY-DHRITJCHSA-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 445.5, ALogP 4.09, HBA 8, HBD 1, PSA 116.37, QED 0.42
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2ccc(C/N=c3/c(N4CCOCC4)c(O)c3=O)cc2)c1
InChIKey: ZGGNGLWSAFQBHA-QYQHSDTDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.53, ALogP 2.62, HBA 8, HBD 2, PSA 109.69, QED 0.49
Compound (SMILES): COc1cc(OC)nc(/N=C/N(C)C)n1
InChIKey: VCLIUOYMFUWPAR-UXBLZVDNSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 210.24, ALogP 0.72, HBA 5, HBD 0, PSA 59.84, QED 0.54
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1
InChIKey: RSMRKTZRINMNOL-LDADJPATSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.41, ALogP 2.52, HBA 6, HBD 1, PSA 86.22, QED 0.63
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1
InChIKey: WHKZYEUXJCTYGB-YBFXNURJSA-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  62790 nM (pChEMBL 4.202000141143799)
Descriptors: MW 329.33, ALogP 2.4, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): O=C1CSC(N/N=C/c2ccncc2)=N1
InChIKey: CDHXIFDLRKMPAV-VZUCSPMQSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 220.26, ALogP 0.63, HBA 5, HBD 1, PSA 66.71, QED 0.59
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=N/O
InChIKey: BFBMAYWZMKDZFY-KAQIVPQOSA-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 209.33, ALogP 4.31, HBA 2, HBD 1, PSA 32.59, QED 0.3
Compound (SMILES): CN(C)CCCNCCCNC(=O)/C=N/O
InChIKey: DDHXMDITSNVXAI-UKTHLTGXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.31, ALogP -0.51, HBA 5, HBD 3, PSA 76.96, QED 0.22