lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N
InChIKey: GEYQVKFQQIYITE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.34, ALogP 3.09, HBA 7, HBD 0, PSA 93.94, QED 0.67
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(Br)cc4)CC3)ccc21
InChIKey: NWQBQSOEHWICAQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.44, ALogP 5.89, HBA 3, HBD 0, PSA 11.41, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)C2(C(F)(F)F)C/C(=C\Cc3ccccc3)CCCO2)o1
InChIKey: DIUULQKYRSUVGA-WQRHYEAKSA-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 407.43, ALogP 4.87, HBA 3, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)C(c2cc3ccccc3oc2=O)=N1
InChIKey: HOPYKEDKCXFOLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.42, ALogP 5.12, HBA 3, HBD 0, PSA 42.57, QED 0.45
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIKey: OLNLUYUTPMOILY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.32, ALogP 3.47, HBA 6, HBD 0, PSA 106.82, QED 0.23
Compound (SMILES): COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccccc3F)n2)cc1.Cl
InChIKey: RUHYEKIDDMNWFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.52, ALogP 4.56, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OVVCCYKSBNDQHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.34, ALogP 1.4, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCCCCC1)OCO2.O=C(O)C(=O)O
InChIKey: PIOTZFGYCXKEGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.37, ALogP 2.43, HBA 5, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): COc1ccccc1C1CN(c2ccc(F)cc2F)N=C1c1cccs1
InChIKey: CSXDJDQEQGACBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.42, ALogP 5.04, HBA 4, HBD 0, PSA 24.83, QED 0.64
Compound (SMILES): Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1cccnc1
InChIKey: YQPQBWSCKZVPHH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.44, ALogP 2.09, HBA 5, HBD 0, PSA 58.44, QED 0.47
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: KSKHWQGLBMCMKE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.27, ALogP 2.9, HBA 4, HBD 1, PSA 88.89, QED 0.45
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: XWALNWXLMVGSFR-HLXURNFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 300.44, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1ccccc1-n1cnc2cc(NCc3cccs3)ccc21
InChIKey: JFJUSNBJRHZBJD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.43, ALogP 5.01, HBA 4, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): CCCc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N
InChIKey: HHAMABPQWJFFMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.42, ALogP 4.32, HBA 5, HBD 1, PSA 66.01, QED 0.59
Compound (SMILES): CCOC(=O)C1C(=O)CC(O)(c2ccccc2)CC1c1ccccc1
InChIKey: HNXOOFNMQBRBRM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.4, ALogP 3.2, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC
InChIKey: MPTXLVRHYGBOQY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 2.09, HBA 5, HBD 2, PSA 94.09, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1CCN(c2ccccc2F)CC1
InChIKey: QBCITBOVZPWISQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.39, ALogP 1.87, HBA 6, HBD 0, PSA 79.54, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: ZGMLRCOUHVVZNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 4.43, HBA 4, HBD 0, PSA 49.74, QED 0.67
Compound (SMILES): O=C(/C=C/NCC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: RUCFERPZNMQJAP-ZHACJKMWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.21, ALogP 3.62, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): COCCNC(=O)C(=O)NNC(=O)c1ccccc1OC
InChIKey: CWHSVOUFCFSKDU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 14720 nM (pChEMBL 4.829999923706055)
Descriptors: MW 295.3, ALogP -0.78, HBA 5, HBD 3, PSA 105.76, QED 0.38
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nc2ccccc21
InChIKey: JTRZLDOUDCRSOR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.54, ALogP 2.07, HBA 8, HBD 2, PSA 125.54, QED 0.48
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3c(C)noc3C)C2)C1
InChIKey: UQTBKSWZOXOTSS-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.49, ALogP 3.43, HBA 5, HBD 0, PSA 58.81, QED 0.81
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: LMBAUGFGWDFXIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.94, ALogP 4.77, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): O=C(O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(OC2CCCC2)cc1
InChIKey: GJJPUMALIUKIFJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.53, ALogP 5.58, HBA 4, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1
InChIKey: BSDWGNRHMVNAMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.35, ALogP 3.87, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1
InChIKey: OTNSMZRSMCHOSW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.48, ALogP 3.54, HBA 8, HBD 0, PSA 79.38, QED 0.37
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1
InChIKey: MVTODTKEHVENBE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.37, ALogP 2.61, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1C
InChIKey: NDZXKKYQGGCPEV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.48, ALogP 3.59, HBA 6, HBD 2, PSA 89.27, QED 0.48
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIKey: GMERFNQWMZJABL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(NC(=S)Nc1cccc(CO)c1)c1ccc(-c2ccccc2)cc1
InChIKey: JBJANFNKRULZHU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.45, ALogP 3.97, HBA 3, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccco1
InChIKey: MUEWKGLVZCRZPN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.38, ALogP 3.86, HBA 5, HBD 2, PSA 89.8, QED 0.72
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIKey: BJPNGZUNAQNPIJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.53, ALogP 3.26, HBA 6, HBD 1, PSA 68.5, QED 0.7
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4cccnc4)cc3nc2s1
InChIKey: HRZICWHFOFMEDM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.5, ALogP 3.38, HBA 9, HBD 2, PSA 110.51, QED 0.4
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: MOINIBIZINWBIH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.55, ALogP 4.2, HBA 10, HBD 1, PSA 112.14, QED 0.3
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)CS1
InChIKey: WOIRLRMNXMMSBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.67, ALogP 5.02, HBA 8, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O
InChIKey: GQOVZUDFQBBMGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.51, ALogP 4.88, HBA 5, HBD 2, PSA 90.65, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1
InChIKey: XNQAYXYTDYXNEZ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 293.73, ALogP 3.67, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCCN=C(S)NNc1c(Cl)cc(Cl)cc1Cl
InChIKey: ZNXWAZUVHCSKMI-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.68, ALogP 4.65, HBA 2, HBD 3, PSA 36.42, QED 0.24
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2
InChIKey: KVTWMYWRYGBQQW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.84, ALogP 4.78, HBA 3, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): CCCCCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: YVAPXGXJNJNEEP-FOCLMDBBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.44, ALogP 5.79, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cn2ccsc2n1
InChIKey: BWEYTZJCQCZCEZ-UHFFFAOYSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.53, ALogP 3.21, HBA 8, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): COc1ccc(-c2[nH]c(N3CCOCC3)nc3nnc(N)c2-3)cc1
InChIKey: PIEOTSZAHNFSBP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 326.36, ALogP 1.4, HBA 7, HBD 2, PSA 102.18, QED 0.75
Compound (SMILES): O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-CQSZACIVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
InChIKey: GARBLMXFSNEPTJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.27, ALogP 3.72, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)c(Nc3ccccc3C)n2c1
InChIKey: RUKTTYRDMIRNMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(N(C)C)nc3ccccc23)CC1.Cl
InChIKey: DRCKOFHFVVREJB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.43, ALogP 1.49, HBA 5, HBD 1, PSA 51.71, QED 0.92
Compound (SMILES): Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2n1C
InChIKey: PYWSAZSJJTYYLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.81, HBA 2, HBD 2, PSA 46.06, QED 0.76
Compound (SMILES): c1ccc(COC2CCCN(Cc3nc(-c4cnccn4)no3)C2)nc1
InChIKey: KBGPYGNAHGQBHL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.4, ALogP 2.1, HBA 8, HBD 0, PSA 90.06, QED 0.67
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1
InChIKey: IHQHELNRDABFLX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: MXMQGOVISCLRBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(OC)cc2)n(CCCOC)c1C
InChIKey: JSRDOPXCIJOFRQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.46, ALogP 3.65, HBA 4, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): O=C1/C(=C\c2cccnc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: SPNNEPQLTTUSOV-IZZDOVSWSA-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 340.45, ALogP 1.47, HBA 6, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1
InChIKey: NHKSPHJNVYFWPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.6, ALogP 5.53, HBA 6, HBD 1, PSA 73.22, QED 0.27
Compound (SMILES): Cc1nnc(N2CCCC(C(=O)Nc3cc(F)ccc3F)C2)c2nn(-c3ccccc3)c(C)c12
InChIKey: HOPNSXHEAQCPEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.5, ALogP 4.57, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCCCC4)c-3nc2c1
InChIKey: KQINGSCZJGZKKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.32, ALogP 3.05, HBA 3, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C(C[N+]1(CC#Cc2ccccc2)CCCCC1)c1ccccc1.[Br-]
InChIKey: XAZJOAUHSQDACE-UHFFFAOYSA-M
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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.44, ALogP 3.92, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C=O)c3ccccc32)cc1
InChIKey: OIPHRFQIBIQGJF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.35, ALogP 3, HBA 4, HBD 0, PSA 56.14, QED 0.7
Compound (SMILES): Cc1cccc(NC(=S)N2CCCCC2)c1
InChIKey: DFNRVNDJBYIVCS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 234.37, ALogP 3.18, HBA 1, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(Cl)cn1
InChIKey: NAMGTHCEOISQNQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.92, ALogP 3.28, HBA 6, HBD 1, PSA 105.67, QED 0.55
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)N2CCCCC2)c(C(=O)OC)c1C
InChIKey: FCRPXYIROLAYOA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.44, ALogP 1.8, HBA 7, HBD 0, PSA 89.98, QED 0.76
Compound (SMILES): CCn1c(O)c(C2=NCCCC2)c2ccccc21
InChIKey: OYIKBEGJVACNMN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.32, ALogP 3.34, HBA 3, HBD 1, PSA 37.52, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nnc(CC(C)(C)C)s2)cc(OC)c1OC
InChIKey: ROSVCDGXOHSIEE-BQYQJAHWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.49, ALogP 3.8, HBA 7, HBD 1, PSA 82.57, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1
InChIKey: KGJOEFLJJDLLOW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIKey: VEPGZIDRICBAHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.97, ALogP 5, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1
InChIKey: YLGZIYIYMFKLCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.54, ALogP 3.37, HBA 5, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): O=C(CNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIKey: SHTCRVFTCYKXRX-JCMHNJIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.36, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): O=S(=O)(NCCSc1nc2ccccc2o1)c1ccccc1
InChIKey: GTYXRBCWTYPUKD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 2.9, HBA 5, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1Cl
InChIKey: SNQIEHKZWYBYOH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.88, ALogP 4.33, HBA 6, HBD 1, PSA 68.45, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)ccc1OC(C)=O
InChIKey: JJLYRAOLAQFCPR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.39, ALogP 4.18, HBA 8, HBD 1, PSA 116.69, QED 0.37
Compound (SMILES): CCCCc1nc(SCCOC)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AQAXLBKJHOGQJM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.43, ALogP 1.11, HBA 8, HBD 0, PSA 79.01, QED 0.43
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CSc3nc(N)cc(N)n3)C(c3ccco3)C2)cc1
InChIKey: UPKMWUIJOYVDIR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.49, ALogP 3.01, HBA 8, HBD 2, PSA 123.63, QED 0.49
Compound (SMILES): COCCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIKey: WLKUOYJZJXWKJH-XMHGGMMESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.39, ALogP 3.07, HBA 6, HBD 0, PSA 78.9, QED 0.18
Compound (SMILES): C=CCNC1=N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIKey: HTFDUDVSQDRDFH-NRFANRHFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.37, ALogP 4.58, HBA 5, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: WYLRLBSGMORORD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.47, ALogP 5.84, HBA 6, HBD 1, PSA 74.61, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(C)c2)cc1OC
InChIKey: GDDPOXUJMBMWTJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.6, ALogP 4.19, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): COC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YQGLXHXYFGGBQS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.26, ALogP 3.66, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: HYQVNMDGTSCSFZ-FOCLMDBBSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.44, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1
InChIKey: CDMVGWJCNSKNQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.4, ALogP 3.29, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1cccc(Cl)c1Cl
InChIKey: PHHLYNIUZKJDFR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.28, ALogP 4.1, HBA 4, HBD 1, PSA 41.9, QED 0.65
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1
InChIKey: XEDVYHMXXODCLR-FMIVXFBMSA-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 271.4, ALogP 4.23, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: BEIXIFCCRCXBDF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.41, ALogP 3.35, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): C=C(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: VWSOGWYHWFMHSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.34, ALogP 4.83, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2cc(OC)ccc2OC)cc1
InChIKey: XTGMQJBTBHLAGW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.56, ALogP 2.24, HBA 7, HBD 0, PSA 77.54, QED 0.55
Compound (SMILES): CCc1cc(OCCCSc2nc(C)cc(O)n2)ccc1Cl
InChIKey: DRWCQRMBGFMRSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.86, ALogP 4.27, HBA 5, HBD 1, PSA 55.24, QED 0.46
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1
InChIKey: FQMOLCNZCLNJKB-GGAORHGYSA-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 434.46, ALogP 2.78, HBA 6, HBD 1, PSA 102.63, QED 0.62
Compound (SMILES): Cc1ccc(C)c(C(C)NC(=O)c2ccc(Br)o2)c1
InChIKey: WQWSRQOIGLOXTM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.2, ALogP 4.15, HBA 2, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1NN
InChIKey: FMKVZGXGGANQCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.28, ALogP 0.31, HBA 8, HBD 2, PSA 108.47, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)cc1
InChIKey: OSSVOSXYIBUBRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.58, ALogP 5.31, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCc1ccccc1
InChIKey: LWQVIKGBOOHCAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.45, ALogP 3.03, HBA 5, HBD 1, PSA 92.55, QED 0.59
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc12
InChIKey: VFPQTKCMEUCEOP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.61, ALogP 3.75, HBA 6, HBD 0, PSA 70.58, QED 0.5
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: SQXZHUXAQCAIPK-CSKARUKUSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.28, ALogP 3.03, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): O=c1sc2ccccc2c(N2CCOCC2)c1[N+](=O)[O-]
InChIKey: QDDWUXMLUIAZJR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.32, ALogP 2.01, HBA 6, HBD 0, PSA 72.68, QED 0.63
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccccc1)N1CCSCC1
InChIKey: GLTCMKZKHZVDCB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.46, ALogP 2.47, HBA 6, HBD 0, PSA 46.84, QED 0.85