lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(C(=O)NNC(=O)CCc1ccccc1)c1ccccc1
InChIKey: WBVUFHPXWDASGT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.37, ALogP 2.15, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1
InChIKey: VXWHOZJPTAJJBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.48, ALogP 3.87, HBA 8, HBD 2, PSA 115.19, QED 0.4
Compound (SMILES): CCOC(=O)COc1cnc2ccccc2n1
InChIKey: YPFVSBHRQLJLBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.24, ALogP 1.57, HBA 5, HBD 0, PSA 61.31, QED 0.75
Compound (SMILES): Cc1nc(N(CCO)C2CCCCC2)c2nnn(Cc3ccccc3)c2n1
InChIKey: YYFLBSBQMIOTAQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.47, ALogP 2.71, HBA 7, HBD 1, PSA 79.96, QED 0.72
Compound (SMILES): CN(c1ccc(C(=O)NCc2ccncc2)cc1)S(C)(=O)=O
InChIKey: ASEYBRXXAPRMGU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.39, ALogP 1.41, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCCc5ccccc54)sc3nc12
InChIKey: BKSXTLAKKAGZAN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.48, ALogP 4.93, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)nc1
InChIKey: BRDRJVRTIZIWFA-QPJJXVBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 400.94, ALogP 3.08, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1
InChIKey: FTDFADXWYPPYTB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.49, ALogP 4.39, HBA 7, HBD 0, PSA 52.19, QED 0.34
Compound (SMILES): Nc1cccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: ZONRWCNYSIYWPQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 217.27, ALogP 0.55, HBA 3, HBD 1, PSA 64.45, QED 0.39
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)c1ccncc1
InChIKey: HVTQIGWNGJQCHD-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 257.25, ALogP 2.12, HBA 5, HBD 0, PSA 65.49, QED 0.48
Compound (SMILES): O=C(Nc1cccc(F)c1)/C(=C\c1cccnc1)NC(=O)c1cccs1
InChIKey: GSQFYYVNRFVSDN-MHWRWJLKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.4, ALogP 3.69, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccc(Cl)cc1
InChIKey: UPKMMWQBGWXLHN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 323.79, ALogP 3.96, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIKey: MBSMDLKJGIFUQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.61, ALogP 3.9, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCCO2
InChIKey: XCMFACYVJLVWJL-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 312.35, ALogP 2.82, HBA 5, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): COc1ccc(COC(=O)Nc2cc3c(C(F)(F)F)nn(C)c3s2)cc1
InChIKey: YSKRSHBYALGTMX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 13997.64 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.37, ALogP 4.41, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PUDYGJOZRXWWGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.33, ALogP 2.97, HBA 4, HBD 2, PSA 93.5, QED 0.63
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1nc(O)c2ccccc2n1
InChIKey: LKXUWZZXBNQMRT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 2, PSA 96.81, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1F
InChIKey: ZBKCAMBXRWKIKG-OBGWFSINSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.43, ALogP 3.08, HBA 5, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C
InChIKey: KTUBBMAWJMTAIJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.47, ALogP 4.24, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): Cc1sc2nc(C3CC3)nc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C
InChIKey: VRAXVVSKWLVQCV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.57, ALogP 3.84, HBA 6, HBD 0, PSA 66.4, QED 0.61
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1
InChIKey: AWGFHIUSEVIVOF-MDWZMJQESA-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 418.25, ALogP 3.26, HBA 6, HBD 1, PSA 105.21, QED 0.42
Compound (SMILES): Cc1cc(NCc2ccc(F)cc2Cl)n2nnnc2n1
InChIKey: WEJUXUFYLJZGLE-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.71, ALogP 2.23, HBA 6, HBD 1, PSA 68, QED 0.8
Compound (SMILES): CN(C)C(=O)c1snnc1-c1ccccc1
InChIKey: GCBZZUUQWDUVQZ-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 233.3, ALogP 1.91, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(=NNc2nc(C)cc(O)n2)CC1
InChIKey: TXQFMPMCUNJQBE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 293.33, ALogP 1.51, HBA 7, HBD 2, PSA 99.94, QED 0.82
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1cc(Br)ccc1Cl
InChIKey: QRIPZXPNVXLYLS-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 392.64, ALogP 3.5, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=C1CC2(CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)Oc2ccccc21
InChIKey: PAMXRWNNLHDLFT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.42, ALogP 3.38, HBA 4, HBD 1, PSA 79.47, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: LASBZFCWCBPRBR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.45, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): S=C(NCCc1ccccc1)NCc1ccccc1Cl
InChIKey: GIUCIXIKCLJEDM-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 304.85, ALogP 3.55, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1
InChIKey: KDUULBCCBTWWAL-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.41, ALogP 3.53, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
InChIKey: BMQKHZVQKMADEW-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 408.91, ALogP 5.52, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O
InChIKey: OYKXYDYQFGMEKY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.43, ALogP 4.17, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)C(C)C)c([S+](C)[O-])s1
InChIKey: JZJQELXYTPSLTE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.42, ALogP 1.45, HBA 6, HBD 0, PSA 83.5, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)nc1
InChIKey: TYRNBNMNHGWMJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccc(Cn2nc3c(cc2=O)CCc2ccccc2-3)cc1
InChIKey: QEWBVSKCARMUHW-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 302.38, ALogP 3.37, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccco2)c2ccccc21
InChIKey: SVALZXPCOHKGQG-PEZBUJJGSA-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 348.36, ALogP 2.23, HBA 5, HBD 2, PSA 107.49, QED 0.65
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: PYFQZLLAZIAATP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.38, ALogP 4.04, HBA 7, HBD 1, PSA 120.91, QED 0.35
Compound (SMILES): CC1(C)Cc2c(sc3ncn4nc(CCC(=O)O)c(=O)nc4c23)CO1
InChIKey: JYIQDPMEYZRNMH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.4, ALogP 1.57, HBA 8, HBD 1, PSA 106.68, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1
InChIKey: XINSMRKQRPCGCW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: FPMHUELFCMTUJR-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 430.51, ALogP 3, HBA 6, HBD 0, PSA 59.71, QED 0.5
Compound (SMILES): Cc1cc(OC(C(=O)O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: PKNZZFJXWYSIPV-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 414.46, ALogP 5.21, HBA 4, HBD 1, PSA 76.74, QED 0.44
Compound (SMILES): CCc1nc2ccccc2n(CCOCCn2c(=O)c(CC)nc3ccccc32)c1=O
InChIKey: ZOXXXVIOKRHQFP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.5, ALogP 2.95, HBA 7, HBD 0, PSA 79.01, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c(OC)c1
InChIKey: MJGQAKBWDRQIIR-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.56, ALogP 2.99, HBA 10, HBD 1, PSA 100.27, QED 0.39
Compound (SMILES): CCCOC1OC(=O)c2c1ccc(OC)c2OC
InChIKey: DYBVVSHEQOSTBT-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 252.27, ALogP 2.3, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): OC1/C(=C/c2ccccc2F)N2CCC1CC2
InChIKey: UKKVANDFEBKGCK-LCYFTJDESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.29, ALogP 2.25, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCNC(=S)NC(=O)c1ccccc1Br
InChIKey: XKGXJYULYOXNIA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.24, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)n1
InChIKey: UPSLVUGVWKDTJR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.5, ALogP 3.18, HBA 8, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: WKVHBNOJINAGIT-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 330.45, ALogP 4.35, HBA 4, HBD 2, PSA 54.27, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: PWMLTDZXAYBHCF-PFONDFGASA-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 341.44, ALogP 2.88, HBA 4, HBD 0, PSA 52.98, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: JTILLJJRJYGQQA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 230.34, ALogP 4.07, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: ZHGXLDPTDDKQEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.41, ALogP 4.08, HBA 4, HBD 2, PSA 90.2, QED 0.71
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(Oc2ccc(O)nn2)n1
InChIKey: AHTZZBZOIURWJC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.36, ALogP 1.84, HBA 9, HBD 2, PSA 109.18, QED 0.69
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(Br)c1C
InChIKey: PIAPEILCXSUDKS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.27, ALogP 2.91, HBA 6, HBD 1, PSA 73.58, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIKey: DJGNJJWNPCCCDA-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6102.03 nM (pChEMBL 5.210000038146973)
Descriptors: MW 505.2, ALogP 4.95, HBA 4, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1
InChIKey: QTKBESLEIXTVSR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 439.95, ALogP 3.01, HBA 6, HBD 1, PSA 88.07, QED 0.77
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: ROAQTVUIVUPRIF-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 345.45, ALogP 4.06, HBA 7, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)OCC(=O)c1ccccc1
InChIKey: DCRDJZODWRGRCU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.32, ALogP 3.14, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC(=O)NCc1ccccc1
InChIKey: GGMUDYUNPUYRHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.66, ALogP 3.51, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: CRHQHLMRJUQWJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.54, ALogP 3.96, HBA 6, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1
InChIKey: FKEBCBMNYHEOPL-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 420.51, ALogP 5.28, HBA 5, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): COC(=O)c1cn(NC(=O)Cc2ccccc2Br)c(=O)c2ccccc12
InChIKey: PPIUBQPLKGACRN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 415.24, ALogP 2.86, HBA 5, HBD 1, PSA 77.4, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1
InChIKey: SCZXIWDQCBCCOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.33, ALogP 2.46, HBA 6, HBD 0, PSA 61.83, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: IYBZPCHRLAHELB-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 382.42, ALogP 2.91, HBA 6, HBD 3, PSA 107.55, QED 0.54
Compound (SMILES): COc1ccc(Oc2coc3cc(OC(=O)/C=C/c4ccccc4)ccc3c2=O)cc1
InChIKey: LRHJPTNXIFJAJC-VGOFMYFVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.41, ALogP 5.21, HBA 6, HBD 0, PSA 74.97, QED 0.24
Compound (SMILES): COc1cc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: HWYLJLDCSWUBEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.42, ALogP 2.53, HBA 8, HBD 1, PSA 105.67, QED 0.67
Compound (SMILES): Cc1cc(N(C)C)nc(SC(C)C)n1
InChIKey: SVGPWEJFRMEERM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.33, ALogP 2.35, HBA 4, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): CCOC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O
InChIKey: JCGRWWOCFOBNFM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.32, ALogP 0.85, HBA 8, HBD 0, PSA 91.9, QED 0.66
Compound (SMILES): CCC(=O)N1C(=O)CCN(C(C)=O)c2ccccc21
InChIKey: KOKHLEWUYKYSKR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.29, ALogP 1.71, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIKey: SCXVLXCGVBVLJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.56, ALogP 5.98, HBA 5, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIKey: FROQLGRRJFAPET-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.41, ALogP 2.63, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GPAJRVJSKFCBGU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Brc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: YFXYTVMGSISNLG-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 450.34, ALogP 4.51, HBA 6, HBD 1, PSA 55.21, QED 0.5
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCCc3ccc(C)o3)CCC2=O)c1
InChIKey: PIAZPTKABJFUJQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.45, ALogP 2.69, HBA 4, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): CCOC(=O)CSc1ncc(-c2cccc(Cl)c2)cn1
InChIKey: SDOLKJSWQVQIIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.79, ALogP 3.45, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): COCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N
InChIKey: LIVXWHYNVBLMFA-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 333.46, ALogP 2.76, HBA 5, HBD 0, PSA 66.22, QED 0.78
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)cc1OC
InChIKey: WLBYZVDKJNWZPP-QMMMGPOBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.3, ALogP 1.39, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: KXTXHBAZVYAHIJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.47, ALogP 2.42, HBA 6, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIKey: ILVKQWNIKHIELN-REZTVBANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.72, ALogP 3.9, HBA 8, HBD 0, PSA 118.54, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCC3)c2C#N)cc1
InChIKey: LKXRCCNLXMBJTG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.55, ALogP 4.3, HBA 6, HBD 1, PSA 106.8, QED 0.72
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1
InChIKey: ARRAGNPCJWWAAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.57, ALogP 4.41, HBA 6, HBD 0, PSA 55.95, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3sccc3n2C)cc1
InChIKey: SPJSKAAMTRHOJN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccnc1)C(=O)c1csnn1
InChIKey: BYZFITDISXRFAJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.57, ALogP 3.93, HBA 6, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): CC(C)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIKey: XNWPAGGFQVQFSC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.38, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZNDVHBDQEYOYQN-DHZHZOJOSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 100.5 nM (pChEMBL 7)
Descriptors: MW 340.85, ALogP 3.7, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)N(Cc1ccco1)C1CCCCC1
InChIKey: OAGBWYDJOZIIQX-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.45, ALogP 4.1, HBA 6, HBD 0, PSA 81.48, QED 0.47
Compound (SMILES): CC1(C)OC(=O)C(N=Nc2ccccc2)=C(O)O1
InChIKey: FQWITVPLFMXCSI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.24, ALogP 2.81, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1
InChIKey: WJIZIAAAYGEXMI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.16, ALogP 2.39, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Clc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: CAEIKDBFHUUTFJ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Fc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: NBISLTAKNJACAY-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84