lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F
InChIKey: PQEAWKICBGNEFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.3, ALogP 3.14, HBA 4, HBD 1, PSA 70.71, QED 0.81
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VOTBTNSFNLURLT-FIXWTPSTSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 568.64, ALogP 7.58, HBA 4, HBD 0, PSA 42.43, QED 0.23
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@H]1O
InChIKey: HUJXGQILHAUCCV-ZUMXRPEOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): O=C(O)c1cccc(/N=N\c2c(S(=O)(=O)O)ccc3c2C(=O)c2ccccc2C3=O)c1O
InChIKey: SGZIPXUJJLQYDT-FCQUAONHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.4, ALogP 3.53, HBA 8, HBD 3, PSA 170.76, QED 0.31
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2Cc2ccc3c(c2)OCO3)cc1C
InChIKey: NKTJNXJWBRCULT-RFBIWTDZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.52, ALogP 5.98, HBA 5, HBD 0, PSA 35.75, QED 0.4
Compound (SMILES): O=c1c(-c2cccc(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: YYFPRONJEYGQND-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.78, ALogP 3.69, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(-c3ccc(Br)cc3)nn12
InChIKey: JEZQOTPVQRULMG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.22, ALogP 4.53, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: YYCQCIIEXRNAPX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.96, ALogP 5.94, HBA 6, HBD 0, PSA 77.24, QED 0.24
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: UEGIMWFULJHODD-LJQANCHMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.46, ALogP 3.83, HBA 8, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)cc3)c2N)cc1
InChIKey: FETJJKZKFNYESR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.4, ALogP 2.45, HBA 6, HBD 3, PSA 114.93, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c(C)c1
InChIKey: YUNCFVLKGKEPCT-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 534.59, ALogP 2.92, HBA 9, HBD 2, PSA 120.66, QED 0.36
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cnc3sc(N4CCCCCC4)nn3c2=O)cc1
InChIKey: VGPCLESDNRKUFD-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 426.55, ALogP 2.53, HBA 8, HBD 1, PSA 82.84, QED 0.68
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)O)c(O)c2)n2ncnc2n1
InChIKey: BDHLZEGUVATSKZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 285.26, ALogP 1.58, HBA 7, HBD 3, PSA 112.64, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1oc(-c2ccccc2)nc1CCc1ccccc1
InChIKey: AHXMAAVJFNWPBR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 6.18, HBA 3, HBD 1, PSA 38.06, QED 0.45
Compound (SMILES): O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIKey: HLFNNVZWXLTOOS-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 465.92, ALogP 5.17, HBA 7, HBD 1, PSA 90.27, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cnn2-c2cccc(F)c2)CC1
InChIKey: MQJXNZZEAUBJMF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 561.7, ALogP 5.52, HBA 6, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CN3CCSc4ccc(S(=O)(=O)N(C)C)cc43)CC2)c1
InChIKey: KFHTXADMBIEMOL-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 488.68, ALogP 2.81, HBA 6, HBD 0, PSA 64.17, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)cc1
InChIKey: LGAFDRDNMVHYIH-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 363.49, ALogP 3.97, HBA 4, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NCCc2csc3nc(-c4ccccc4F)nn23)c1OC
InChIKey: NDOQWWFXFIKVQK-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 426.47, ALogP 3.59, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): Cc1cccc(CCNC(=O)CCc2c(C)nc3c4c(C)cc(C)nc4nn3c2C)c1
InChIKey: NFBFNVDVHUIZSL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.54, ALogP 4.11, HBA 5, HBD 1, PSA 72.18, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)c1nnn(CC(=O)Nc2c(C)cccc2C)c1N
InChIKey: BWRNAIBYPQPPRJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)sc3c2)cc1
InChIKey: AABNWLQUMCGNHP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.42, ALogP 2.95, HBA 4, HBD 2, PSA 79.03, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc1
InChIKey: NRVCLGZPBUGFEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.45, ALogP 3.45, HBA 4, HBD 1, PSA 79.37, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n(-c3cc(Cl)ccc3C)c(=O)n1Cc1ccc(F)cc1)n2C
InChIKey: CNINOXVISCOSLX-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 477.92, ALogP 4.8, HBA 6, HBD 0, PSA 58.16, QED 0.37
Compound (SMILES): N#Cc1ccccc1OCC(=O)Nc1nnc(C2CC2)s1
InChIKey: GENRBMBRQQDURA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.34, ALogP 2.3, HBA 6, HBD 1, PSA 87.9, QED 0.92
Compound (SMILES): O=C(COC(=O)c1cc(Cl)ccc1O)c1ccc2c(c1)OCO2
InChIKey: SUNPXKWAMLSVPC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.71, ALogP 2.81, HBA 6, HBD 1, PSA 82.06, QED 0.68
Compound (SMILES): CN1CCc2c(sc(NC(=O)CSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1
InChIKey: FDWLJUMPTGOJRS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 469.63, ALogP 5.88, HBA 6, HBD 1, PSA 45.23, QED 0.37
Compound (SMILES): NC(Cc1nc(-c2ccc(Br)cc2)cs1)=NO
InChIKey: HEBUVFZPGQHQHV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.19, ALogP 2.86, HBA 4, HBD 2, PSA 71.5, QED 0.4
Compound (SMILES): Cc1ccnc(NC(=O)c2cccs2)c1
InChIKey: XEOAOYBSEQTULG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.28, ALogP 2.7, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCC(Sc1ncnc2sc3c(c12)CCCC3)C(=O)OCC(C)C
InChIKey: UICXFWVXRRNQOI-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 364.54, ALogP 4.64, HBA 6, HBD 0, PSA 52.08, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc(Cl)n2CCOc2ccccc2)n(C)c1=O
InChIKey: WVYNCPBHHCPPIG-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 334.76, ALogP 1.17, HBA 7, HBD 0, PSA 71.05, QED 0.67
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccccn3)ccc21
InChIKey: BSYJIUMQMQBMEY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.46, ALogP 2.25, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc(=O)oc2c1
InChIKey: ZKUQWXFLOVXRGL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.39, ALogP 6.16, HBA 4, HBD 0, PSA 48.67, QED 0.37
Compound (SMILES): O=C(O)c1ccc(N2C=[N+]3C(=Nc4ccccc43)C2)cc1
InChIKey: RMMBEZWEPZNHCM-UHFFFAOYSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.29, ALogP 2.62, HBA 3, HBD 1, PSA 55.91, QED 0.86
Compound (SMILES): CCCCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: FENQSZOZVFXMJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.84, ALogP 4.6, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: UHAXBKYUZRSEOB-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 256.26, ALogP 1.74, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCN(CC)c1nc2ccccc2nc1C(=O)Nc1cccc(C(C)=O)c1
InChIKey: LPNGBTCRKKOJLA-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 362.43, ALogP 3.93, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): CC1Cc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2N1C(=O)C1CCC1
InChIKey: SJEIJNRMISRERR-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 418.95, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1
InChIKey: COGLNCPMMMACHM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.34, ALogP 2.27, HBA 5, HBD 2, PSA 91.23, QED 0.76
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: YBKILAUGRUKLAB-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 349.81, ALogP 3.86, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/O[C@@H](C)CN4CCCCc5nc(C)c(C)cc54)[C@@H]3CC[C@@H]2C1=O
InChIKey: VMDLNEQDTUFKME-MDSBQSLOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 512.65, ALogP 2.38, HBA 8, HBD 2, PSA 115.56, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)Oc1ccc(F)cc1)c1ccccc1
InChIKey: FKDYHNBABXMOBV-ZACQAIPSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.35, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
InChIKey: OEXHQOGQTVQTAT-SSZRJXQFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.46, ALogP 2.85, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): NC(=O)NC(=O)C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1
InChIKey: SSHGYBMQEIYVDB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.44, ALogP 3.03, HBA 4, HBD 3, PSA 87.46, QED 0.77
Compound (SMILES): COc1ccc(C2/C=C\CN(CC(C)C)C(Cc3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: NNYAVUFUPXYFKX-YFHOEESVSA-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 486.63, ALogP 6.04, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): COc1ccc(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)cc1
InChIKey: HTOOUEHQGQZUHN-VGOFMYFVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 530.58, ALogP 2.58, HBA 8, HBD 2, PSA 158.93, QED 0.23
Compound (SMILES): CC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RFBPLZZVEFTOML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.05, ALogP 4.09, HBA 7, HBD 1, PSA 88.6, QED 0.52
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: GZEFUKWGRZALEC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.47, ALogP 4.54, HBA 9, HBD 1, PSA 124.47, QED 0.37
Compound (SMILES): Fc1ccc(CNc2cnccn2)cc1
InChIKey: ROQSRZITANMCHG-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 203.22, ALogP 2.23, HBA 3, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): CNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: MCWVJJVEPWRTBN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.27, ALogP 1.14, HBA 4, HBD 1, PSA 55.51, QED 0.76
Compound (SMILES): O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(-c2ccccc2)cc1
InChIKey: PBJXXWUOAZVHEP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.43, ALogP 2.04, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): O=C(O)c1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: BETRRDBSHACORV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.25, ALogP 3.24, HBA 4, HBD 1, PSA 76.22, QED 0.8
Compound (SMILES): C=C(CO)C1Cc2cc(C(C)=O)ccc2O1
InChIKey: JRWKMIYLVXKKAN-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 1.74, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1
InChIKey: LRCANMOXQAACHS-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 313.31, ALogP 2.64, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): O=C(NC1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1ccnc(Cl)c1
InChIKey: JLVVODPAHHJLEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.79, ALogP 3.55, HBA 4, HBD 1, PSA 58.12, QED 0.82
Compound (SMILES): c1ccc(CCN2CN(CCCN3CCOCC3)c3nc4ccccc4n3C2)cc1
InChIKey: ZLSCVEJHXGTEDA-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 405.55, ALogP 3.04, HBA 6, HBD 0, PSA 36.77, QED 0.6
Compound (SMILES): Cc1cc(SCC(=O)c2ccc(Br)cc2)cc(C)[o+]1
InChIKey: KQKKQVQRQPWHKQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.25, ALogP 4.92, HBA 2, HBD 0, PSA 28.37, QED 0.45
Compound (SMILES): Cc1c/c(=N\c2ccc3c(c2)c(N)cc(C)[n+]3C)nc(N)n1C
InChIKey: KMJWBVJQFGRCEB-UHFFFAOYSA-O
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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.4, ALogP 1.41, HBA 5, HBD 2, PSA 86.1, QED 0.67
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2CC[C@@H]3[C@@H](CC[C@]4(C)[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@H]34)[C@]2(C)C[C@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-KNBVZHLDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): C=C(c1ccccc1C)[n+]1ccccc1
InChIKey: JKMGWZHWEDWLEM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 196.27, ALogP 2.8, HBA 0, HBD 0, PSA 3.88, QED 0.65
Compound (SMILES): CCO.NCCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O
InChIKey: PXRDFKQOHIZHFX-FJOGWHKWSA-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 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): Cc1ccc(C2=NNC3(CCOC(C)(C)C3)S2)cc1
InChIKey: JIJPVRICJADSCO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.41, ALogP 3.28, HBA 4, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccccc1C(=O)NCCN1CCNC1=O
InChIKey: DEQHVZLGOZHFSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.4, ALogP 2.22, HBA 3, HBD 4, PSA 102.57, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n(CC(C)C)c2=N)c1
InChIKey: CIXAORRPRKEAMY-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.47, ALogP 3.05, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc3ccccc3n2)cc1OC
InChIKey: ISKBHMWSKJQZCB-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 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCNc1nc(CSc2ccccc2)nc2sc(C)c(C)c12
InChIKey: YXKFUEXBSOOYDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.49, ALogP 5.03, HBA 5, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): Cn1c(=O)c(Oc2cc(Cl)cc(Cl)c2)nc2ccccc21
InChIKey: YXQFPFUKTDCPOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.16, ALogP 4.03, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): Cc1cc(N2CCCCC2C)nc(-c2ccccc2O)n1
InChIKey: FMZBBVHDLZXBKP-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 283.38, ALogP 3.54, HBA 4, HBD 1, PSA 49.25, QED 0.92
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(SCCOC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: YAGWUNKJYMTNSD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.4, ALogP 5.16, HBA 8, HBD 3, PSA 101.06, QED 0.35
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O)c1ccccc1
InChIKey: JRIHAEJGHMXVSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.31, ALogP 1.82, HBA 4, HBD 2, PSA 91.4, QED 0.79
Compound (SMILES): CCOc1ccc(CNn2cnnc2)cc1
InChIKey: XPJDLWONFDYXFN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 218.26, ALogP 1.42, HBA 5, HBD 1, PSA 51.97, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c3ncccc3c(=O)n2-c2ccccc2)cc1
InChIKey: QRNMHKLRFXOIQC-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 372.43, ALogP 2.81, HBA 5, HBD 1, PSA 68.92, QED 0.59
Compound (SMILES): Cc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccc(F)cc4)cc3)nc2s1
InChIKey: WKUBMDMZNLCGNK-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.48, ALogP 3.72, HBA 8, HBD 1, PSA 109.38, QED 0.35
Compound (SMILES): CC1CCN(C(=O)COc2coc(CN3CCc4ccccc43)cc2=O)CC1
InChIKey: IADOBQZQBBHNLE-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 382.46, ALogP 2.84, HBA 5, HBD 0, PSA 62.99, QED 0.8
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccco1
InChIKey: NGKMTWLPFOPWTM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 345.79, ALogP 4.03, HBA 5, HBD 0, PSA 72.37, QED 0.7
Compound (SMILES): CCCCCCCCCCCC[n+]1ccc2ccccc2c1
InChIKey: ZFCMISKWVFUWHP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.49, ALogP 6.05, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)N2N=C3c4ccccc4S(=O)(=O)N3[C@H]2N(C)C)cc1
InChIKey: FPBUZWJLOHSAGN-SFHVURJKSA-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 370.43, ALogP 1.66, HBA 5, HBD 0, PSA 73.29, QED 0.81
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2noc3c2CCCCC3)c1
InChIKey: SKKDSNUNWDBIPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.33, ALogP 3.21, HBA 4, HBD 2, PSA 75.36, QED 0.66
Compound (SMILES): Cc1nc2ccn(Cc3cccs3)c(=O)c2cc1C(=O)Nc1ccccc1
InChIKey: JPWWAORRCWHTHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.45, ALogP 4.07, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): CC(=O)NCCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1
InChIKey: ZTMLVVUWXCDVAM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.47, ALogP 3.66, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1ccc([N+](C)(C)C)cc1)c1ccccc1-2
InChIKey: QWBODMFRJLKQIJ-BUVRLJJBSA-O
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.49, ALogP 5.41, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: HOOSGZJRQIVJSZ-GTPZEUEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards rat Muscarinic acetylcholine receptor M1 was determined
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 352.45, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCN2CCOCC2)n(C)c1=O
InChIKey: MGFKKCXGOOGLBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.56, ALogP 0.23, HBA 10, HBD 0, PSA 80.77, QED 0.49
Compound (SMILES): Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1
InChIKey: CJMBHTREFUJLKL-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.47, ALogP 2.71, HBA 6, HBD 1, PSA 80.12, QED 0.67
Compound (SMILES): Cc1cc(Br)cc(Cl)c1OCC(=O)NC(=O)NCc1ccccc1
InChIKey: LLNYFOBHVCZSET-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.68, ALogP 3.82, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: VCRLQMGNUJDJGP-ZHACJKMWSA-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 416.5, ALogP 3.47, HBA 5, HBD 2, PSA 101.57, QED 0.53
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: XJLNUZXMNKTPNZ-LLVKDONJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.33, ALogP 4.34, HBA 4, HBD 1, PSA 67.87, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC
InChIKey: UTEYBGBPPVQZQK-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 459.96, ALogP 4.17, HBA 6, HBD 2, PSA 85.62, QED 0.51