lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: VUFZASPEXYQTLI-NHCUHLMSSA-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 346.41, ALogP 4.19, HBA 3, HBD 1, PSA 35.83, QED 0.77
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: CWSAMKZMEQWAFP-KXFYALTPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 653.78, ALogP 4.94, HBA 6, HBD 2, PSA 132.1, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc(C)c3C)CC2)cc1
InChIKey: LDNIIUZDXYCMTO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2837.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.58, ALogP 3.64, HBA 6, HBD 0, PSA 66.4, QED 0.63
Compound (SMILES): Cc1nc2ccccn2c1P(=O)(c1ccccc1)c1ccccc1
InChIKey: KDFKDJBJZCEIIU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 332.34, ALogP 3.28, HBA 3, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1
InChIKey: RNAKKPCOEDTAAG-VTQNLHSHSA-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 679.86, ALogP 5.53, HBA 5, HBD 2, PSA 118.96, QED 0.29
Compound (SMILES): CCOc1ccccc1C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: GWVDYOHXLPCVGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 5.53, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CCSc1ccccc1
InChIKey: HROOTLKMPSVNIJ-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 350.28, ALogP 4.88, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): COc1ccc(-n2c(/C=C3\C(=O)N(C)c4ccccc43)nc3ccccc3c2=O)cc1
InChIKey: JAOQGVZUHKXIJJ-HKWRFOASSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.45, ALogP 3.91, HBA 5, HBD 0, PSA 64.43, QED 0.48
Compound (SMILES): c1ccc(-n2nnnc2-c2cccnc2)cc1
InChIKey: VEAVOIQJULKVHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): CC(=NNc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: MHGPTWIKWPWDAJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1 inhibitors)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 1792 (Primary Screen (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): CC(=O)NC1=CC(=O)c2nonc2C1=O
InChIKey: GGIKJDPZRIOUKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.15, ALogP -0.53, HBA 6, HBD 1, PSA 102.16, QED 0.66
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)Nc3ccccc3C(F)(F)F)c2n1
InChIKey: QGPFRADCYRJHIV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.88, ALogP 5.25, HBA 5, HBD 1, PSA 81.06, QED 0.38
Compound (SMILES): Clc1cccc(Cl)c1Cn1cnc2c(NCc3ccco3)ncnc21
InChIKey: FDNHMTIQGYMJFS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.23, ALogP 4.39, HBA 6, HBD 1, PSA 68.77, QED 0.56
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2
InChIKey: OIQQVGHODJYKJR-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 430.53, ALogP 3.17, HBA 6, HBD 2, PSA 85.89, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: SEFPCEGWCQTALI-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 318.33, ALogP 4.51, HBA 3, HBD 1, PSA 72.24, QED 0.57
Compound (SMILES): Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1
InChIKey: LREJQZYPPYBBND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 3.33, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KNYYZOJWHGOUEK-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. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.43, ALogP 2.14, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Nn1c(Nc2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIKey: HPSYQHKLRGTGNT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 2.4, HBA 6, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)C(=O)NC1=S
InChIKey: FVQLBIHAFGXEJD-ALCCZGGFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.34, ALogP 1.3, HBA 6, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): CC1CCC2C(=O)OC(CO)CN2C1c1ccc(Br)cc1
InChIKey: MVTNSOOORIFBMO-UHFFFAOYSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.24, ALogP 2.51, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC(NC(=O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)c1ccccc1)c1ccccc1
InChIKey: ZGJVNRUSVAJNSC-GRAGEBPMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.52, ALogP 3.44, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): COc1cccc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: XDLDZHQJEKZDEC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.35, ALogP 2.88, HBA 5, HBD 1, PSA 85.46, QED 0.65
Compound (SMILES): CNc1ccc(-c2nc(-c3ccncc3)no2)cc1[N+](=O)[O-]
InChIKey: XSRNQZFDRFSBPW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.27, ALogP 2.75, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1
InChIKey: PXQOOBNYCYSALL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.89, ALogP 3.8, HBA 7, HBD 3, PSA 118.37, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1
InChIKey: XGCOJZMYGAERCF-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 479.56, ALogP 3.63, HBA 5, HBD 3, PSA 113.6, QED 0.46
Compound (SMILES): C=C(NNc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1ccc2c(c1)OCCO2
InChIKey: WHOLBHXXMRWJEM-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.65, ALogP 4.1, HBA 6, HBD 3, PSA 92.71, QED 0.5
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCCc1csc2nc(-c3ccc(F)cc3)nn12
InChIKey: XPLDMFOJXXMELW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 102.39, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccc(C)cc4n4nnnc34)CC2)cc1
InChIKey: JWRKICMYTDOYAE-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 375.44, ALogP 2.32, HBA 8, HBD 0, PSA 71.68, QED 0.54
Compound (SMILES): NC(=O)NS(=O)(=O)Oc1ccccc1
InChIKey: UIDYDOWLTCYXAL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 216.22, ALogP -0.02, HBA 4, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc(C#N)cc3)no2)cc1
InChIKey: WCBOYSDTBWANKL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 320.3, ALogP 3.44, HBA 6, HBD 0, PSA 85.35, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC
InChIKey: XWVJVIMJPDGWKC-WQRHYEAKSA-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 472.54, ALogP 3.63, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CC(=O)OC1C(=O)[C@@]2(C)C(O)CC3OC[C@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
InChIKey: RCINICONZNJXQF-JRHLFDKGSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CCc1noc(C)c1C(=O)OC(C)C(=O)NCc1ccc(OC)cc1
InChIKey: AKNOFPBAWRTHTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.38, ALogP 2.42, HBA 6, HBD 1, PSA 90.66, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)cc1
InChIKey: DBSJPHQQQUUMGJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.62, ALogP 4.78, HBA 3, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1NCCO
InChIKey: AYAXKTJSIFIVMB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.42, ALogP 0.83, HBA 7, HBD 2, PSA 112.32, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)cc1Cl
InChIKey: ZONQJNRDQBKDPN-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 446.96, ALogP 5.13, HBA 4, HBD 1, PSA 79.62, QED 0.6
Compound (SMILES): Clc1cccc(N2CCN(c3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)c1
InChIKey: CLEJLANKDILNFF-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 441.93, ALogP 4.32, HBA 7, HBD 0, PSA 62.45, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2)o1
InChIKey: RBHFKBIAOHXHLS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.3, ALogP 2.92, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: AOQLWCQGKVQOMM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.55, ALogP 1.97, HBA 5, HBD 2, PSA 115.89, QED 0.67
Compound (SMILES): COCCn1c(SC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1
InChIKey: QLLSRBQNOCRYSB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.58, ALogP 2.94, HBA 9, HBD 1, PSA 94.4, QED 0.48
Compound (SMILES): COc1ccccc1OCCNC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DJTNONCRSABSCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.26, ALogP 2.93, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CCOc1ccc(CNC(=O)c2[nH]c3ccccc3c2Sc2ccc(C)cc2)cc1
InChIKey: ODPUWYRXZNZASU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.55, ALogP 5.96, HBA 3, HBD 2, PSA 54.12, QED 0.39
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCCc4ccccc43)s2)c1
InChIKey: WQTAGWXBZQYUAO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.51, ALogP 2.94, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): CCN(CC)c1nc(C#N)nc(OC)n1
InChIKey: FAOCUCIKWLQPRI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 207.24, ALogP 0.6, HBA 6, HBD 0, PSA 74.93, QED 0.72
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(=O)c4cc(C)c(C)cc4o3)sc2c1
InChIKey: QZMMQTSIXLFUGV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.43, ALogP 4.28, HBA 6, HBD 1, PSA 81.43, QED 0.57
Compound (SMILES): CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: CBWUGZVXVXVECO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.54, ALogP 3.13, HBA 4, HBD 2, PSA 99.34, QED 0.64
Compound (SMILES): CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2C#N)c1=O
InChIKey: JPLQSKYXPHZNFZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.72, HBA 5, HBD 1, PSA 87.78, QED 0.51
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2F)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: KPHRNUOMWWJGEJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.51, ALogP 5.16, HBA 5, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: AYUNIORJHRXIBJ-ZIKJQUQBSA-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.7, ALogP 2.54, HBA 9, HBD 4, PSA 166.28, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c3ccccc23)c(OC)c1
InChIKey: LXDHGRFGBVJCPL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.92, ALogP 6.21, HBA 5, HBD 2, PSA 72.48, QED 0.37
Compound (SMILES): C[C@H]1NC(=O)NC1=O
InChIKey: VMAQYKGITHDWKL-UWTATZPHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 114.1, ALogP -0.79, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: PCZOHLXUXFIOCF-ZLFACDPRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): Cc1c(NC(=O)C(C)Sc2nccn2C)c(=O)n(-c2ccccc2)n1C
InChIKey: WTWUKWXFVJKRFC-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 371.47, ALogP 2.34, HBA 7, HBD 1, PSA 73.85, QED 0.7
Compound (SMILES): CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccccc2)cc1
InChIKey: GZMIQOZWYBYYSO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.4, ALogP 2.47, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCNc1ccc(-c2nc(-c3ccccn3)no2)cc1[N+](=O)[O-]
InChIKey: MOKPTLQZHYNPOB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.3, ALogP 3.14, HBA 7, HBD 1, PSA 106.98, QED 0.57
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N(C)C)nc32)cc1
InChIKey: OITXWEPKQMVQCP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.4, ALogP 3.2, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1
InChIKey: HJNJKZULDBXRLG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.48, ALogP 3.85, HBA 7, HBD 1, PSA 97.8, QED 0.51
Compound (SMILES): CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc12
InChIKey: JRVCLZAAXNTQFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.56, ALogP 2.94, HBA 8, HBD 0, PSA 75.74, QED 0.44
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(CCC(=O)Nc4cccc(C(F)(F)F)c4)c(C)n3n2)c(OC)c1
InChIKey: YALCSYLBTHZWJC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.51, ALogP 5.62, HBA 6, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)s1
InChIKey: GSWPPKCTRZLZOJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.52, ALogP 2.06, HBA 8, HBD 1, PSA 101.49, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1sccc1C
InChIKey: JTDGQRIVEZLJKQ-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.49, ALogP 3.97, HBA 7, HBD 2, PSA 81.07, QED 0.68
Compound (SMILES): CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: XFMLFDIQPNZORB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.55, ALogP 3.87, HBA 3, HBD 2, PSA 82.27, QED 0.63
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: ZOYFYLLESAKYJH-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 301.42, ALogP 4.12, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NN=Cc3ccc[nH]3)cc2)cc1
InChIKey: MCAAVPPQIPYHLA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  5480 nM (pChEMBL 5.261000156402588)
Descriptors: MW 363.42, ALogP 3.76, HBA 4, HBD 2, PSA 75.71, QED 0.47
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(C)=O)C2)cc1
InChIKey: XHKKZRRZSMOLLK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.61, ALogP 3.59, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): COc1ccc(-n2cnc3c(c2=N)C(c2cccc(OC)c2)c2c(ccc4ccccc24)O3)cc1
InChIKey: LBWFBOVUIJQYBK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 4382 nM (pChEMBL 5.360000133514404)
Descriptors: MW 461.52, ALogP 5.81, HBA 6, HBD 1, PSA 69.36, QED 0.36
Compound (SMILES): Cc1cc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2cc1C
InChIKey: NIJDAEGZLPLHOA-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 435.34, ALogP 3.43, HBA 3, HBD 2, PSA 79.03, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3c(C)oc4nc(C)nc(N5CCCC5)c34)CC2)cc1
InChIKey: NPZVPKZKLSLANX-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 435.53, ALogP 3.41, HBA 7, HBD 0, PSA 74.94, QED 0.62
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21)Nc1ccc(F)c(Cl)c1
InChIKey: QZJXEXULLQLTNN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 600.99, ALogP 4.24, HBA 8, HBD 2, PSA 120.66, QED 0.29
Compound (SMILES): CC(C)NC(=O)N1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: ZXXRFIQFTNXKHH-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.44, ALogP 4.77, HBA 2, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): Cc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: SZOWAIVUSZXVEK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.44, ALogP 5.28, HBA 4, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): COc1ccc(-c2noc(-c3cccnc3N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: VGMYGHXEGFDHPJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.51, ALogP 4.14, HBA 8, HBD 0, PSA 76.75, QED 0.44
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12
InChIKey: WDLFLFHJALLNTM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.4, ALogP 4.47, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)c1
InChIKey: MDHPOGGBDCCPJG-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 439.51, ALogP 4.43, HBA 6, HBD 1, PSA 65.38, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccc(-c2sc(-c3ccccc3)nc2C)nn1
InChIKey: IWKJVQWNTZUFHZ-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 462.6, ALogP 4.99, HBA 7, HBD 1, PSA 77, QED 0.37
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: QYNCNUPUAVWHPH-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 373.42, ALogP 3.28, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): Cc1c(-c2nsc(NC(=O)c3cccs3)n2)nnn1-c1ccc(F)cc1
InChIKey: IFKWDEBFLDDUJR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.44, ALogP 3.55, HBA 8, HBD 1, PSA 85.59, QED 0.58
Compound (SMILES): COc1cccc(-n2cc(C(=O)Nc3cc(C)c(Cl)cc3OC)c3ccccc3c2=O)c1
InChIKey: IDWSVLUNMDDSHN-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 448.91, ALogP 5.22, HBA 5, HBD 1, PSA 69.56, QED 0.45