lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=S)N(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1
InChIKey: LPQXDVHVDMLDIL-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 375.49, ALogP 3.21, HBA 5, HBD 2, PSA 66.85, QED 0.78
Compound (SMILES): Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2
InChIKey: WOPUGMNDPRRTGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.44, ALogP 4.11, HBA 4, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): CCc1cccc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)nc12
InChIKey: BGUCDOFVCGFOHV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.44, ALogP 3.76, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1
InChIKey: ZNHPUCRSOIGSMH-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 281.36, ALogP 3.85, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1[nH]c2nc(NCc3ccc(Br)cc3)nn2c(=O)c1Cc1ccccc1
InChIKey: VBKNJOZUFMIQSM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.3, ALogP 3.69, HBA 5, HBD 2, PSA 75.08, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: MMCVGMMTBXXTBF-RSXGOPAZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.56, ALogP 4.84, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)ccc1[N+](=O)[O-]
InChIKey: LFKFELOVNKYCMZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.27, ALogP 2.32, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: TUDSQVSFYXACCF-VQHVLOKHSA-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 432.45, ALogP 1.86, HBA 7, HBD 1, PSA 111.24, QED 0.53
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1)C1CC1
InChIKey: MUFMIXGNRSOIJM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.41, ALogP 3.5, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: SDJMAZISYMTRMM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 579.7, ALogP 4.58, HBA 8, HBD 1, PSA 114.9, QED 0.23
Compound (SMILES): CCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1
InChIKey: JQSPHHMGUFYDRZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.41, ALogP 2.9, HBA 4, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): Nn1c(SCc2ccccc2)nc2c(cnn2-c2ccccc2)c1=O
InChIKey: ODZKDVCDRZRHOR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.42, ALogP 2.59, HBA 7, HBD 1, PSA 78.73, QED 0.35
Compound (SMILES): CC(C)C(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12
InChIKey: XDKCWAFOHBGELE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.47, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): COc1ccc(/C=C2/C(=O)N=C(N)N2C)cc1OC
InChIKey: CZWAUTLDAMSCLA-TWGQIWQCSA-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 261.28, ALogP 0.83, HBA 5, HBD 1, PSA 77.15, QED 0.82
Compound (SMILES): C=CCNC(=S)NCc1ccccc1
InChIKey: IXQQHCOKZBBPQH-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 206.31, ALogP 1.84, HBA 1, HBD 2, PSA 24.06, QED 0.58
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1
InChIKey: WLJKCPIOUKNTGL-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 311.32, ALogP 0.78, HBA 7, HBD 2, PSA 115.21, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)c1cc(C(=O)C2CC2)c[nH]1
InChIKey: IMJJIGLERUDNGQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 1.93, HBA 3, HBD 2, PSA 74.85, QED 0.81
Compound (SMILES): Fc1ccc(-n2ncc3c(SCc4cccnc4)ncnc32)cc1
InChIKey: SYAXGWYHKCFRTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.38, ALogP 3.64, HBA 6, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1
InChIKey: REQFRMWYNRMKSZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.42, ALogP 0.63, HBA 5, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): CCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIKey: VPKMGDRERYMTJX-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 206.33, ALogP 3.9, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(CC(C)C)oc1C
InChIKey: WYTBYQZYJIGCBO-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 301.39, ALogP 4.44, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N
InChIKey: FAHCTYRHTAHFPD-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 424.42, ALogP 1.17, HBA 9, HBD 3, PSA 142.62, QED 0.51
Compound (SMILES): O=C(/C=C/Nc1ccccc1F)c1ccc(Br)cc1
InChIKey: NTXJZQOYBQSUBF-MDZDMXLPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT3 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(NCC(=O)N(c1cnc2ccccc2c1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1
InChIKey: XEWNVIRVTFORAY-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 497.56, ALogP 3.79, HBA 6, HBD 2, PSA 117.43, QED 0.38
Compound (SMILES): Cc1ccc2nc(-c3ccc(C)c(NC(=O)Cc4ccccc4)c3)oc2c1
InChIKey: YPHYPSLLWWYMEN-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 356.43, ALogP 5.29, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): CN(C)c1cc(-c2ccc([N+](=O)[O-])cc2)oc(=O)c1Cl
InChIKey: YLGLLBKYWYGNFU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.69, ALogP 2.93, HBA 5, HBD 0, PSA 76.59, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIKey: GQYVNBZYWISKPY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.41, ALogP 2.61, HBA 6, HBD 1, PSA 87.95, QED 0.64
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc12
InChIKey: AKSUFPLVSBMMGW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.34, ALogP 2.69, HBA 6, HBD 1, PSA 94.84, QED 0.56
Compound (SMILES): CCC(=O)Nc1c(-c2ccc(C)cc2)nc2ccc(C)cn12
InChIKey: IYUZKWKKGSCNAL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.37, ALogP 3.97, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C1OC(=O)c2ccccc21
InChIKey: LGRFSURHDFAFJT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 148.12, ALogP 1, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): c1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: HAIKOEYFKVLEMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.33, ALogP 4.48, HBA 4, HBD 0, PSA 47.9, QED 0.56
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCC1
InChIKey: DJMBZMZTQOCIMD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.41, ALogP 2.45, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)cc2)c(C)c1
InChIKey: URHMXWPKHKUPTM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 453.4, ALogP 4.41, HBA 4, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)cc1
InChIKey: XFFCJLNCGIGQPK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 1.44, HBA 6, HBD 2, PSA 87.05, QED 0.8
Compound (SMILES): N#C[C@@H](/N=N\c1ccccc1C(=O)O)C(N)=O
InChIKey: UNDKEVCLMKXDGZ-NFFZSNBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 232.2, ALogP 0.85, HBA 5, HBD 2, PSA 128.9, QED 0.74
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=S
InChIKey: XZBJXBIBCDZGFL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.47, ALogP 2.9, HBA 5, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C
InChIKey: ZYPIJMZFZOOYKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.26, ALogP 2.73, HBA 4, HBD 0, PSA 56.51, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: CFMJUIGUPGIMIX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.33, ALogP 3.09, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCC3)C=C2C1=O
InChIKey: ZROAWLPMPOAQCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.58, ALogP 5.05, HBA 6, HBD 0, PSA 87.47, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O
InChIKey: XLCGEIBTTFMGSS-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 425.44, ALogP 2.61, HBA 8, HBD 0, PSA 103.12, QED 0.49
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: KVUXKYSTSCKLSR-GZTJUZNOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 3.17, HBA 3, HBD 2, PSA 90.19, QED 0.65
Compound (SMILES): c1ccc2nc(CC[C@@H]3CCCCN3)ccc2c1
InChIKey: YSBPMMIOSDLMAM-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.35, ALogP 3.31, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): Cn1nc(CC(=O)NCCN2C(=O)CSC2=O)c2ccccc2c1=O
InChIKey: WPEXZGYFMDWGNP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.4, ALogP 0.29, HBA 7, HBD 1, PSA 101.37, QED 0.82
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCOCC1
InChIKey: MEICQWBVOFQWMB-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 386.4, ALogP 1.33, HBA 7, HBD 0, PSA 89.29, QED 0.45
Compound (SMILES): Cl.O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12
InChIKey: XNSXHILCMIUBNA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 335.4, ALogP 4.15, HBA 4, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): COC(=O)c1sc(=S)sc1C(=O)OC
InChIKey: UZKKFHMMXWDIPD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 250.32, ALogP 2.11, HBA 7, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): O=C1OCc2cccc([N+](=O)[O-])c21
InChIKey: BFIGXRQYMBKAIR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 179.13, ALogP 1.27, HBA 4, HBD 0, PSA 69.44, QED 0.37
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2OC)s1
InChIKey: YGTJGTVRGHXCQN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIKey: GFBWSSKAYMIFBC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.42, ALogP 3.47, HBA 7, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): COc1ccccc1OCCOCCOc1ccccc1Cl
InChIKey: OOUHRFYTPVYXCY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.79, ALogP 3.82, HBA 4, HBD 0, PSA 36.92, QED 0.66
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: ORGHGNMHPIIUII-NINBPYEZSA-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 578.16, ALogP 8.96, HBA 3, HBD 0, PSA 39.92, QED 0.19
Compound (SMILES): CNc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: ZQAGHCJCBPNEIA-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 248.4, ALogP 3.65, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc4c(c(Nc5ccccc5OC)c3c2)CCCC4)cc1
InChIKey: SDXKOTQBFNENTH-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 467.57, ALogP 6.52, HBA 5, HBD 2, PSA 72.48, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(OC)c1
InChIKey: GFTKXFOYAVYDRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.52, ALogP 4.33, HBA 8, HBD 1, PSA 91.41, QED 0.38
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3csc(C(N)=O)c3)CC2)c1
InChIKey: GLPAMYJJHFEENM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.51, ALogP 1.97, HBA 5, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: IQVOYBFAXFADTF-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 500.6, ALogP 1.46, HBA 6, HBD 1, PSA 116.75, QED 0.53
Compound (SMILES): COc1ccc(CCNC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)cc1OC
InChIKey: ITSUBXAJKLJOMM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.47, ALogP 4.45, HBA 5, HBD 1, PSA 77.77, QED 0.47
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: ONCDIRFZSBSJNK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.46, ALogP 1.58, HBA 9, HBD 2, PSA 145.81, QED 0.53
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2cccnc2)CC1
InChIKey: YUAIFVXBZCIYFO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 2.6, HBA 4, HBD 0, PSA 62.74, QED 0.7
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc21
InChIKey: ICCSNIJOYRMWPQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.48, ALogP 3.58, HBA 6, HBD 0, PSA 46.84, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: XSLYKIOJGJDUTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): N#CCC(=O)Nc1ncn(Cc2ccccc2Cl)n1
InChIKey: VPTNJYFEFYVWSS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.7, ALogP 1.83, HBA 5, HBD 1, PSA 83.6, QED 0.92
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1)N1CCc2ccccc21
InChIKey: JGJCKOLTCQKIOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 445.98, ALogP 5.56, HBA 4, HBD 0, PSA 46.09, QED 0.38
Compound (SMILES): COC(=O)c1cnc(NNC(=O)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIKey: XKQGDDSLBNWDAO-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 408.26, ALogP 3.06, HBA 6, HBD 2, PSA 93.21, QED 0.46
Compound (SMILES): CC1CCN(CCCCOc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KLIDTYATYPHMNC-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.38, ALogP 3.49, HBA 4, HBD 0, PSA 55.61, QED 0.44
Compound (SMILES): CCCCSc1ccc2nc(-c3ccc(C#N)cc3)cn2c1
InChIKey: LGHHRSAZFFXDJG-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 307.42, ALogP 4.77, HBA 4, HBD 0, PSA 41.09, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N2CCC(C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: JVCUAMLCZGTDAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.51, ALogP 3.04, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Clc1ccc(/C=C/c2nc3ccccc3[nH]2)c(Cl)c1
InChIKey: ZUMIBXPTGMOQDK-SOFGYWHQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.17, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21
InChIKey: GPHAMDBKSWUEPZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.42, ALogP 1.4, HBA 5, HBD 1, PSA 73.1, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)CNCCO)sc(C)c1C
InChIKey: PJNJMDKDGAOKMV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.38, ALogP 1.06, HBA 6, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: HSVHPFMXSXCJCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.89, ALogP 3.26, HBA 5, HBD 2, PSA 68.06, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: HXBRMYIBKMKJEK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 500, ALogP 5.55, HBA 5, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): COc1cc(-c2nc(-c3ccncc3)no2)cc(OC)c1OC
InChIKey: SJAXWRFKCIWXOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.31, ALogP 2.82, HBA 7, HBD 0, PSA 79.5, QED 0.72
Compound (SMILES): C=CCNc1sc(C(=O)c2ccccc2)c(N)c1C#N
InChIKey: IMABUQMITAWBGJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.36, ALogP 3.03, HBA 5, HBD 2, PSA 78.91, QED 0.65
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc(OC)c1OC
InChIKey: KBHPWCWJYOWBDW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 482.54, ALogP 1.73, HBA 10, HBD 1, PSA 121.2, QED 0.63
Compound (SMILES): O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(F)cc1
InChIKey: XRAHZDGRXUZWFF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.38, ALogP 3.84, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2nc1O
InChIKey: VZYJEMXYCBICQL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.58, ALogP 3.14, HBA 10, HBD 1, PSA 107.65, QED 0.32
Compound (SMILES): CCCN(CCC)C(=O)SCC
InChIKey: GUVLYNGULCJVDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.32, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC(C)n1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: FXVTWQQOVDQSFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.35, ALogP 3.43, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): CCCCC(O)(CCCC)C(=O)NN(C(=O)CCl)c1ccccc1
InChIKey: XBDPOTMSYWVHJN-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 354.88, ALogP 3.4, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1
InChIKey: ULLPEYSMISLPSO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 1.44, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): NC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIKey: FQTGJARHBYNRQP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 209.2, ALogP 0.1, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2
InChIKey: MCRLNTWCRRLVFI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.43, ALogP 3.82, HBA 5, HBD 1, PSA 77.62, QED 0.78
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc(=O)c2c1
InChIKey: CGACRZHKSNKSBV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.84, ALogP 4.93, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1ccc(F)cc1
InChIKey: RCWUWFOMGXGEFU-RUDMXATFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.23, ALogP 4.24, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N1CCN(C(=O)c2oc(C(C)(C)C)cc2C)CC1
InChIKey: XGRZAMZYCBZPRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 4.68, HBA 4, HBD 0, PSA 66.9, QED 0.72
Compound (SMILES): CC(C)OC(=O)C1C2C=CC3(CN(CC4CCCO4)C(=O)C13)O2
InChIKey: ODFODHMLWHLQBT-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 321.37, ALogP 0.9, HBA 5, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N2CCc3ccccc32)cc1
InChIKey: HHQOFVLYUPEKNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.3, ALogP 3.2, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(CCSc1nnc(-c2ccco2)o1)Nc1ccc(Cl)cc1
InChIKey: RYAURKIEWGFUHE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.8, ALogP 4.1, HBA 6, HBD 1, PSA 81.16, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2cccs2)cc1
InChIKey: RFTIXIMKXXBTQT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.49, ALogP 1.85, HBA 5, HBD 2, PSA 89.26, QED 0.74
Compound (SMILES): COC(=O)c1ccc(OCC(=O)c2ccccc2)cc1
InChIKey: BCQXPIIOARROPF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.28, ALogP 2.73, HBA 4, HBD 0, PSA 52.6, QED 0.62