lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: YYVMBDLAXSTWTQ-LVGALYMUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.21, ALogP 2.04, HBA 4, HBD 2, PSA 82.92, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIKey: SBBRNOLXXNNKJH-HYARGMPZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.44, ALogP 2.9, HBA 5, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): COc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC
InChIKey: DJDHTRULUUTXOC-FYJGNVAPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.37, ALogP 4.36, HBA 6, HBD 0, PSA 61.26, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\Nc1nc(C(=O)NN)cs1
InChIKey: IDFQFWCLAOPALJ-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.4, ALogP 1.91, HBA 7, HBD 3, PSA 101.63, QED 0.45
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: CUWVWMPEWXQNBH-GZTJUZNOSA-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 332.36, ALogP 1.88, HBA 5, HBD 2, PSA 113.7, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: QSRNHJSEZACQMU-GZTJUZNOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.31, ALogP 2.76, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccoc1C)c1ccccc1O
InChIKey: FYOSVRCALVWUKM-OQLLNIDSSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 258.28, ALogP 2.45, HBA 4, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1
InChIKey: GLKFNAUHVYRMSI-BUVRLJJBSA-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 448.5, ALogP 2.8, HBA 6, HBD 1, PSA 100.43, QED 0.46
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: QXNSOMYTOBHFNR-DJKKODMXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 379.27, ALogP 4.33, HBA 6, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIKey: FELKRIVGYPOGKE-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.4, ALogP 3.26, HBA 3, HBD 3, PSA 85.93, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nccc2C)c1O
InChIKey: CXMFNTWAJPBSSM-VIZOYTHASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.3, ALogP 0.96, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)CCn1nnc2ccccc21
InChIKey: HICHQUGAMVZNPL-XIXYXBKTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 2.65, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): COc1ccccc1OCCn1cc(/C=N/NC(=O)c2ccncc2)c2ccccc21
InChIKey: RCAUGRPITBLVGW-WGOQTCKBSA-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 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): COc1ccc(/C=N/n2c(=S)n(C)c3ccccc32)cc1OC
InChIKey: ISRFCXKOBAXXCV-WOJGMQOQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 3.61, HBA 6, HBD 0, PSA 40.68, QED 0.54
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1cccs1
InChIKey: PPOKXSAWBMOOJF-BJMVGYQFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.27, ALogP 1.39, HBA 7, HBD 2, PSA 83.29, QED 0.62
Compound (SMILES): Cn1c2c(c3ccccc31)CC/C2=N\O
InChIKey: ASGHNSYRMFQMFU-JLHYYAGUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 200.24, ALogP 2.3, HBA 3, HBD 1, PSA 37.52, QED 0.51
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccccc4)c3O)cc2)n1
InChIKey: QYHWYOGDVNSSLH-ZVHZXABRSA-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 462.54, ALogP 3.84, HBA 8, HBD 2, PSA 122.36, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1ccc(N2CCOCC2)cc1
InChIKey: FMWGXWDKCYNOKT-PTGBLXJZSA-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 381.48, ALogP 3.06, HBA 5, HBD 1, PSA 63.16, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=O
InChIKey: WXDDRVZXGJFMCR-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.39, ALogP 2.78, HBA 6, HBD 2, PSA 129.08, QED 0.21
Compound (SMILES): Br.COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCCO)cc1
InChIKey: YKSJEAXFJYBECN-DCXSSQDFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.62, ALogP 2.86, HBA 8, HBD 1, PSA 93.36, QED 0.53
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIKey: GTGWHFHWRKWVFQ-HTXNQAPBSA-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 295.39, ALogP 3.3, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccco2)c1)c1ccco1
InChIKey: QWLYOMAXILCPFL-KVVJQUGZSA-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 350.38, ALogP 3.86, HBA 6, HBD 2, PSA 92.13, QED 0.52
Compound (SMILES): CC(C)c1cc(C(=O)N/N=C/c2ccco2)[nH]n1
InChIKey: XRMAKMJMCXXXJL-NTUHNPAUSA-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 246.27, ALogP 1.89, HBA 4, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccc1C(=O)O
InChIKey: WGHHJNWPDVVTIP-LGJNPRDNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.96, ALogP 4.68, HBA 6, HBD 2, PSA 96.58, QED 0.22
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: BDQXNFOOIXTMLS-YDZHTSKRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.41, ALogP 3.08, HBA 7, HBD 3, PSA 143.16, QED 0.28
Compound (SMILES): C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(O)cc1
InChIKey: DRVUOGLUTXJUTI-HYARGMPZSA-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 318.38, ALogP 3.99, HBA 5, HBD 2, PSA 70.4, QED 0.56
Compound (SMILES): C=CCn1c(=O)/c(=C\c2ccccn2)s/c1=C(/C#N)C(=O)NCC1CCCO1
InChIKey: MVCQQIBVPQLXKK-IJKLSFDZSA-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 396.47, ALogP 0.29, HBA 7, HBD 1, PSA 97.01, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)cc2c1
InChIKey: IPDMICMXMCUIAB-SRZZPIQSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.4, ALogP 2.97, HBA 6, HBD 2, PSA 94.17, QED 0.48
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Cc1ccccc1
InChIKey: CTMYZNZIVQEMHN-CPNJWEJPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.32, ALogP 4.16, HBA 2, HBD 1, PSA 32.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: NDMIRUGIQRERJD-VULFUBBASA-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 424.46, ALogP 4.34, HBA 6, HBD 1, PSA 77.74, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(N)=S)c1
InChIKey: ZARMHKNYUCZRSD-VGOFMYFVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.33, ALogP 1.2, HBA 3, HBD 3, PSA 79.51, QED 0.43
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/CCc1ccccc1
InChIKey: BVBFOUQMCJEBKN-GZTJUZNOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.74, ALogP 3.71, HBA 2, HBD 1, PSA 32.59, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: MPOUGMNWIJNSPC-JZJYNLBNSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.44, ALogP 4.02, HBA 7, HBD 2, PSA 116.82, QED 0.29
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1F
InChIKey: RJYRMQJGUMXQBO-KGENOOAVSA-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 389.45, ALogP 2.76, HBA 4, HBD 1, PSA 78.84, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(=O)COc2cc(C)c(Br)cc2Br)cc1
InChIKey: GKYREWWZDUTCFP-LGJNPRDNSA-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 554.24, ALogP 4.38, HBA 5, HBD 3, PSA 108.89, QED 0.33
Compound (SMILES): CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(F)cc1
InChIKey: WERBFKCUZXQZNG-OWBHPGMISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4373.65 nM (pChEMBL 5.360000133514404)
Descriptors: MW 316.38, ALogP 1.85, HBA 4, HBD 0, PSA 66.81, QED 0.85
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: XQRQJCBAJUIKDH-LICLKQGHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.31, ALogP 3.83, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): O=C(Oc1ccc(/N=C2\C(=O)c3ccccc3C(O)=C2Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: CSTHGXIJLUFNFH-QQTULTPQSA-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 448.82, ALogP 5.25, HBA 7, HBD 1, PSA 119.1, QED 0.25
Compound (SMILES): CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(C3CCCC3)c(C)nc21
InChIKey: NIDHHSFCUSRTSE-VULFUBBASA-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 404.47, ALogP 3.94, HBA 8, HBD 0, PSA 87.19, QED 0.38
Compound (SMILES): COc1cc(N2CN=c3s/c(=C\c4ccccn4)c(=O)n3C2)cc(OC)c1OC
InChIKey: MFCPOAYMWYJMOX-IUXPMGMMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.47, ALogP 1.21, HBA 9, HBD 0, PSA 78.18, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C3CC(=O)N(c4cccc(Br)c4)C3=O)CC2)=C(O)C1
InChIKey: YLBNZITVYABQTK-JVWAILMASA-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 531.45, ALogP 2.97, HBA 7, HBD 1, PSA 93.52, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)C(O)c1ccccc1
InChIKey: XXIOLIZYBNVTBX-VIZOYTHASA-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 339.21, ALogP 2.69, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: MNALUETZEMXSRD-MOSHPQCFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.46, ALogP 3.42, HBA 5, HBD 1, PSA 76.99, QED 0.66
Compound (SMILES): ClC(=C\c1ccccc1)/C=N/N1CCN(c2ccccn2)CC1
InChIKey: DIVHNASUCKLCEI-WANMUPLOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.83, ALogP 3.47, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(C)c(Cl)c2)cc(OC)c1OC
InChIKey: UVRAZDREJLUWDD-MZJWZYIUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.92, ALogP 4.66, HBA 7, HBD 1, PSA 95.45, QED 0.22
Compound (SMILES): Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/NC(=O)c2cccnc2)o1
InChIKey: BGVUOZUHJNDGSD-SRZZPIQSSA-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 364.36, ALogP 3.63, HBA 6, HBD 1, PSA 110.63, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)CC(C)C)c1ccc(N2CCCCC2)cc1
InChIKey: IDNCAOFUIZKWIP-XDJHFCHBSA-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 301.43, ALogP 3.56, HBA 3, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): CN(Cc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N)c1ccccc1
InChIKey: JNTCGBJYWWFMNR-KEBDBYFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.46, ALogP 1.69, HBA 11, HBD 2, PSA 140.35, QED 0.34
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)N1CCCC1
InChIKey: YDRNAKZWZGUISL-KEBDBYFISA-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 385.25, ALogP 2.44, HBA 4, HBD 2, PSA 90.87, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1
InChIKey: PLAHKHBHZRLPII-LICLKQGHSA-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 318.17, ALogP 3.95, HBA 3, HBD 0, PSA 38.66, QED 0.49
Compound (SMILES): CC(C)NC(=S)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: LFIVMGUCFBJSES-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.33, ALogP 1.8, HBA 4, HBD 2, PSA 79.56, QED 0.38
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O
InChIKey: GLKKKGCVBGIVLP-WGOQTCKBSA-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 424.46, ALogP 4.29, HBA 6, HBD 2, PSA 96.7, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2Cl)n[nH]1
InChIKey: GYURXRSEDUYWHF-VXLYETTFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.76, ALogP 2.89, HBA 4, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: QLKDSBPPFVLSPJ-FYJGNVAPSA-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 402.32, ALogP 3.9, HBA 4, HBD 1, PSA 71, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccccc1Br
InChIKey: FTNLIDKYXPBJMD-ZMOGYAJESA-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 454.28, ALogP 3.84, HBA 6, HBD 1, PSA 89.88, QED 0.26
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccccc1)CN=3)C(=O)N2
InChIKey: FHWHSXLJJXUTPV-VLGSPTGOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.47, ALogP 1.73, HBA 6, HBD 1, PSA 66.7, QED 0.69
Compound (SMILES): COCC/N=C1/Sc2nc3ccc(C)cc3cc2CN1Cc1cccs1
InChIKey: JGGAZCMRXUBPAS-QZQOTICOSA-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 383.54, ALogP 4.72, HBA 5, HBD 0, PSA 37.72, QED 0.6
Compound (SMILES): Cc1ccc(N/N=C/c2cccnc2)cc1.Cl
InChIKey: RAPWNSSIUAPRRS-GYVLLFFHSA-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 211.27, ALogP 2.84, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nncn1N.Cl
InChIKey: VLTDISXDEQPOHN-JSSTZBRYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.29, ALogP 1.23, HBA 6, HBD 3, PSA 96.91, QED 0.37
Compound (SMILES): CN1CCN(c2ccccc2/C=N/NC(=O)c2cccnc2)CC1
InChIKey: GWFAFMMDWZWCKQ-XSFVSMFZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.4, ALogP 1.6, HBA 5, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): COc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(O)c1Br
InChIKey: OUCONWFDDMSUDD-UFWORHAWSA-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 484.17, ALogP 4.36, HBA 7, HBD 2, PSA 72.53, QED 0.43
Compound (SMILES): CC(=O)N(C)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: PGOPGDACDQVNKB-FYJGNVAPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.38, ALogP 4.28, HBA 3, HBD 1, PSA 52.9, QED 0.73
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: NSDBZZSYNCOFJH-MMWWNLEXSA-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 294.35, ALogP 3.19, HBA 3, HBD 1, PSA 50.69, QED 0.66
Compound (SMILES): Cc1cc2ncn(/N=C/c3ccc([N+](=O)[O-])s3)c2cc1C
InChIKey: YPXFGESVIKJONY-FRKPEAEDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.34, ALogP 3.51, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccc(Br)cc1
InChIKey: XNKPVKFOSIDOIX-UDWIEESQSA-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 380.29, ALogP 3.39, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): C[n+]1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1.[I-]
InChIKey: MHRLVUOUDLEEFT-OHGISNTKSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 284.3, ALogP 1, HBA 4, HBD 1, PSA 63.8, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: WHQVUQZVIMLTTA-HYARGMPZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.41, ALogP 3.1, HBA 7, HBD 1, PSA 107.99, QED 0.35
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cccnc2)cc(C#N)n1C
InChIKey: PROKYNFAJVHADH-RQZCQDPDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.29, ALogP 1.36, HBA 5, HBD 1, PSA 83.07, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2ccccc2C)nc2ccccc12)c1cccnc1
InChIKey: BUEWRJYXQXHAPW-WPWMEQJKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.45, ALogP 4.76, HBA 4, HBD 1, PSA 67.24, QED 0.41
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIKey: RVOOLNVVFOCGTD-FSJBWODESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.52, ALogP 3.65, HBA 9, HBD 2, PSA 123.46, QED 0.4
Compound (SMILES): Cc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccccn1
InChIKey: IQFGCAZATSKXLR-ZBJSNUHESA-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 316.36, ALogP 4, HBA 4, HBD 0, PSA 51.55, QED 0.42
Compound (SMILES): Cc1ccc(F)c(/N=C/C2=C(O)OC(C)(C)OC2=O)c1
InChIKey: WRTRSTAONBDIPV-FRKPEAEDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.27, ALogP 2.92, HBA 5, HBD 1, PSA 68.12, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: LKQWADDDIPXNAL-YBFXNURJSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): C/C(CC(=O)N1CCN(C=O)CC1)=N\NC(=O)c1cc2ccccc2cc1O
InChIKey: FEVGHCUIIGYNQW-KGENOOAVSA-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 = 42537 nM (pChEMBL 4.369999885559082)
Descriptors: MW 382.42, ALogP 1.34, HBA 5, HBD 2, PSA 102.31, QED 0.46
Compound (SMILES): CC1(CC(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)OCCO1
InChIKey: LYHSTEAWGQQMAT-VGOFMYFVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.28, ALogP 0.61, HBA 8, HBD 3, PSA 143.52, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)s2)n[nH]1
InChIKey: UJHYFHCCJUBBOS-CAOOACKPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.24, ALogP 3.06, HBA 5, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: LTHPCPFIMLNBFX-YDZHTSKRSA-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 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): CCOC(=O)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: QQBHYGJZFSQZCQ-JYRVWZFOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.27, ALogP 2.24, HBA 8, HBD 1, PSA 136.97, QED 0.35
Compound (SMILES): O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1CCCN=2
InChIKey: BUSMPEGMXHJTDS-KPKJPENVSA-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 288.33, ALogP 0.49, HBA 6, HBD 0, PSA 52.82, QED 0.77
Compound (SMILES): O=C(N/N=C1\CCCc2c1[nH]c1ccc([N+](=O)[O-])cc21)c1ccncc1
InChIKey: BAVUMXJNNFZFPE-LTGZKZEYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.35, ALogP 2.94, HBA 5, HBD 2, PSA 113.28, QED 0.56
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccccc2OCc2cccc(Br)c2)n1
InChIKey: LLFRTMATWQEABT-YDZHTSKRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 424.3, ALogP 4.5, HBA 4, HBD 1, PSA 63.58, QED 0.47
Compound (SMILES): Cc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CVXPXYVYBNBCQK-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.4, ALogP 2.96, HBA 3, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc(-c3ccc(F)cc3)o2)n1
InChIKey: BFERMMVCYHYVSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.3, ALogP 3.34, HBA 6, HBD 2, PSA 83.54, QED 0.57
Compound (SMILES): Oc1c(Br)cc(/C=N/c2ccc3[nH]c(-c4ccccc4)nc3c2)c(O)c1Br
InChIKey: MMXDBPXQWPQIGR-AUEPDCJTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.15, ALogP 5.92, HBA 4, HBD 3, PSA 81.5, QED 0.31
Compound (SMILES): CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1c(Cl)cccc1[N+](=O)[O-]
InChIKey: AVTPFCSTXKXMSO-CNHKJKLMSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.61, ALogP 4.73, HBA 5, HBD 1, PSA 78.97, QED 0.48
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1Cc1ccccc1
InChIKey: SJQLASXYMUQVBO-NBVRZTHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.38, ALogP 2.76, HBA 5, HBD 1, PSA 93.18, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: KGTHULDLCTZUMW-UFWORHAWSA-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 455.11, ALogP 3.64, HBA 4, HBD 3, PSA 90.79, QED 0.49
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1)S(C)(=O)=O
InChIKey: VPBMEACZJBSLQH-JFLMPSFJSA-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 494.57, ALogP 2.59, HBA 6, HBD 2, PSA 131.16, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c1O
InChIKey: QENFGZLLWWLTAV-UFWORHAWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.31, ALogP 2.04, HBA 5, HBD 3, PSA 99.6, QED 0.51
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: ULZOVHDYBVKSJL-HYARGMPZSA-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 463.51, ALogP 1.5, HBA 8, HBD 1, PSA 115.76, QED 0.47
Compound (SMILES): CNC(=O)C(=O)N/N=C/c1ccccn1
InChIKey: BPUNMASBOCCUNB-WUXMJOGZSA-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 206.21, ALogP -0.72, HBA 4, HBD 2, PSA 83.45, QED 0.38
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1c1ccc(O)cc1
InChIKey: DSFPSLXHHMJFIV-LVZFUZTISA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.42, ALogP 3.93, HBA 6, HBD 2, PSA 88.35, QED 0.43
Compound (SMILES): C/N=C(/c1ccco1)n1c(=S)nc(-c2ccco2)n(C)c1=S
InChIKey: MMXXOTUUIBIPNE-PTNGSMBKSA-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 332.41, ALogP 3.46, HBA 8, HBD 0, PSA 61.39, QED 0.41
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1ccncc1
InChIKey: JPFPGPIRWSLVLC-RGVLZGJSSA-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 322.39, ALogP 2.87, HBA 5, HBD 1, PSA 67.24, QED 0.45
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n1
InChIKey: CHLFPMYIXGMJGW-SYZQJQIISA-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 396.16, ALogP 1.58, HBA 8, HBD 1, PSA 120.88, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1O
InChIKey: FHMBUCAZNBSCNG-LQKURTRISA-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 455.51, ALogP 5.17, HBA 6, HBD 2, PSA 93.04, QED 0.3
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(O)cc1
InChIKey: FXOVBPVLTRSFIK-NTEUORMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.35, ALogP 1.23, HBA 4, HBD 3, PSA 65.88, QED 0.31
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(F)cc2)CC1
InChIKey: LWVSXIDNTIJGIW-FYJGNVAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4660.25 nM (pChEMBL 5.329999923706055)
Descriptors: MW 385.4, ALogP 2.25, HBA 6, HBD 1, PSA 91.08, QED 0.48