lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)[O-]
InChIKey: BSYDQFCXERHXKZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 1.74, HBA 4, HBD 0, PSA 61.08, QED 0.63
Compound (SMILES): CCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1
InChIKey: MOSLYWPZBKDZKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.44, ALogP 3.26, HBA 7, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Nc1nc(SCc2ccccc2Cl)nc2nc3c(cc12)CCCC3
InChIKey: XZKDOAZUUUJEQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.88, ALogP 4.43, HBA 5, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): COc1ccc(C=C(C#N)C#N)c(CSc2ccccn2)c1
InChIKey: KNXILUICPKDVBI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.38, ALogP 3.81, HBA 5, HBD 0, PSA 69.7, QED 0.62
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl
InChIKey: WVSBVULKJPWRBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccccc1
InChIKey: IABDSRXJQSRVOA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 3.28, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(Br)o3)ccc2n1
InChIKey: IZCJMEWSRTWZMW-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 402.29, ALogP 5, HBA 4, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): CCC(C)NCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: WOHHZHVONSGFAD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.47, ALogP 4.78, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: JYCUECKLDMTUET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.83, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(C)on1
InChIKey: VQQGCMKLNJGMFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 228.28, ALogP 0.52, HBA 4, HBD 3, PSA 79.52, QED 0.3
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2
InChIKey: AJHCBGCAAATPQQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.47, ALogP 2.66, HBA 6, HBD 1, PSA 90.93, QED 0.59
Compound (SMILES): COc1ccc(C2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1
InChIKey: WLQXIXYLOXQXRX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.59, ALogP 5.11, HBA 7, HBD 2, PSA 96.68, QED 0.54
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCS(=O)(=O)C3)nc2s1
InChIKey: KAMKLLQUHYPCON-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.59, ALogP 2.06, HBA 9, HBD 1, PSA 111.27, QED 0.42
Compound (SMILES): CCOc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)c1
InChIKey: ILKGJUVLTWONLM-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 407.47, ALogP 5.34, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccn(Cc2ccccc2)c1=O
InChIKey: AJNHWYWAMPQQLH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.34, ALogP 3.2, HBA 5, HBD 1, PSA 94.24, QED 0.55
Compound (SMILES): N#CCC(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIKey: RKUMDLWOOZXJPN-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 291.76, ALogP 3.24, HBA 4, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2ccccn2)N2CCN(CCO)CC2)c1C
InChIKey: VKNHWITZIRFHJP-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 450.61, ALogP 3.71, HBA 6, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): CCOC(=O)CC1(NC(=O)c2cc(COc3ccc(F)c(F)c3)on2)CCCCC1
InChIKey: WKRXRQSVAZKWCC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.43, ALogP 3.92, HBA 6, HBD 1, PSA 90.66, QED 0.65
Compound (SMILES): COc1cccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cccnc2)c1
InChIKey: SJSGHANVWIDKRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 3.38, HBA 8, HBD 0, PSA 79.13, QED 0.46
Compound (SMILES): O=C(Nc1ccc2[nH]c(O)nc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: BMOSXQQEXQAGRU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 298.26, ALogP 2.43, HBA 5, HBD 3, PSA 121.15, QED 0.51
Compound (SMILES): Cc1cc(Oc2ccccc2)nc2ccc(O)cc12
InChIKey: CKYIBQYUWVWFEJ-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 251.28, ALogP 4.04, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): Cc1nc2ncccn2c1-c1csc(Nc2ccccc2)n1
InChIKey: UHNUSIKXYYUMEU-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 307.38, ALogP 3.9, HBA 6, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): O=C(CC(c1ccccc1)C1CCCCC1=O)c1ccco1
InChIKey: OCECNERAWKMEKA-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 296.37, ALogP 4.4, HBA 3, HBD 0, PSA 47.28, QED 0.77
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O
InChIKey: YYJGWGHKKFYTKG-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 434.56, ALogP 4.16, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1
InChIKey: CKNHEHGGFFJNQZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.54, ALogP 3.34, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3Cl)C2)c(C)n(C)c1C
InChIKey: YKMVUPVZQHKSDQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 496.03, ALogP 3.19, HBA 6, HBD 1, PSA 97.71, QED 0.59
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)NCCc1ccccc1
InChIKey: LYBHAFHRSBZPDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.41, ALogP 1.75, HBA 6, HBD 1, PSA 102.16, QED 0.69
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1)C(=O)O
InChIKey: KDCZJTGZJYAWRL-FLIBITNWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.24, ALogP 2.63, HBA 5, HBD 3, PSA 121.78, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccccc2SC)cc1OC
InChIKey: JIOWXODGGQXTKD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.4, ALogP 4.04, HBA 4, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): CCCN1Cc2cccc(C(=O)NCc3cccs3)c2C1=O
InChIKey: BPFXRHRATARCRW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3.04, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CC(=O)NCCc1nc2cc(NC(=O)c3cccs3)ccc2n1C
InChIKey: WUZSUHWEYVZIFX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.42, ALogP 2.57, HBA 5, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: LJYCJDJVXUPFFP-GHRIWEEISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.35, ALogP 3.25, HBA 3, HBD 0, PSA 46.61, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1
InChIKey: SQDOKPGHKYQJDD-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 496.55, ALogP 2.75, HBA 8, HBD 1, PSA 106.1, QED 0.55
Compound (SMILES): CCN(CC)CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIKey: UXFUFRUAMAGXED-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 370.88, ALogP 4.28, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc2n1CCS2(=O)=O
InChIKey: WBGXMZXUXNTNDK-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 236.25, ALogP 0.18, HBA 5, HBD 0, PSA 69.03, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1ccccc1O
InChIKey: GHLHZCXNEMGUGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 5.01, HBA 5, HBD 2, PSA 71.45, QED 0.3
Compound (SMILES): CCCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccc(Cl)cc2)c(CC)s1
InChIKey: HVWLSDCKJPYKLH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 442.97, ALogP 6.58, HBA 4, HBD 1, PSA 70.5, QED 0.43
Compound (SMILES): O=C(COc1ccc(/C=C\[N+](=O)[O-])cc1)N1CCOCC1
InChIKey: UKMFYHIIVBBYIA-WAYWQWQTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.29, ALogP 1.17, HBA 5, HBD 0, PSA 81.91, QED 0.6
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3cccc(C)c3)nc3ccccc23)c1
InChIKey: DXKJZTRDTLLWSE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.43, ALogP 5.55, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC
InChIKey: SJOBDBFQFJTUIT-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 480.52, ALogP 2.7, HBA 8, HBD 0, PSA 90.68, QED 0.51
Compound (SMILES): NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: MNEUHRLPCBNVQP-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 285.36, ALogP 1.89, HBA 7, HBD 3, PSA 91.99, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC#N
InChIKey: KUJDOPILYAJXIK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 396.44, ALogP 3.08, HBA 7, HBD 1, PSA 111.64, QED 0.76
Compound (SMILES): O=C(O)CCCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1
InChIKey: BVTFZQQRVTYKRG-GHRIWEEISA-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 370.38, ALogP 2.58, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: SCWQMFSITLQXBE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.84, ALogP 3.7, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: WXKWWESRYLDVBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.8, ALogP 3.82, HBA 3, HBD 2, PSA 53.6, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)OC2=CC(=O)CC(C)(C)C2)cc1
InChIKey: WULVYUZAMHODCN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.32, ALogP 3.42, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)n3cccn3)cc12
InChIKey: UPPITRYJLJHVDA-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 308.37, ALogP 3.28, HBA 6, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CC(=O)OC1CC(OC(C)=O)[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC32)C1(C)C
InChIKey: SUQFMFHTLHMZNM-NJUSJYGQSA-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 570.68, ALogP 5.48, HBA 9, HBD 0, PSA 118.34, QED 0.34
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1
InChIKey: AMNRSUAQXLGNAK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ORFIXQALCZPHRA-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 459.4, ALogP 4.11, HBA 6, HBD 0, PSA 66.88, QED 0.43
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(=O)NC(CC(=O)O)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: KLWGOMUHSZTWRR-WGAANODISA-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 706.4, ALogP -1.62, HBA 10, HBD 7, PSA 286.46, QED 0.09
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: NHSDRRAMZAULJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.47, ALogP 2.61, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2ccc(Cl)cn2)cc(C(=O)OC)c1
InChIKey: XGXIILFGGBJFKG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.87, ALogP 4.08, HBA 7, HBD 1, PSA 97.83, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccccc2O)CC1
InChIKey: QSFBNMBEIQKORM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.78, ALogP 3.28, HBA 5, HBD 1, PSA 69.85, QED 0.69
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2c(NC(=O)CCC(=O)OC)cccc12
InChIKey: FGPUYYRHXNRCTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.4, ALogP 2.62, HBA 6, HBD 2, PSA 110.8, QED 0.67
Compound (SMILES): CC1=NNC(=O)C1Cc1ccccc1C
InChIKey: DSJFMJFUMJPSEQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 202.26, ALogP 1.66, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1
InChIKey: ZYKRRWSKRVMRNJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 319.4, ALogP 4.25, HBA 3, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): CCCN(C(=O)Cn1c(=O)oc2cc(Cl)ccc21)c1ccc(C(C)C)cc1
InChIKey: FBLRGULFXRIMQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.88, ALogP 4.81, HBA 4, HBD 0, PSA 55.45, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: AHQXQIGCHUCFQZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): N=C(NOC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: VJSJJKQOLNGQMW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.22, ALogP 4.29, HBA 3, HBD 2, PSA 62.18, QED 0.4
Compound (SMILES): O=c1c([N+](=O)[O-])c(NCCN2CCCCCC2)c2ccccc2n1-c1ccccc1
InChIKey: YOMUMKBZIVEOLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.49, ALogP 4.19, HBA 6, HBD 1, PSA 80.41, QED 0.49
Compound (SMILES): CCC(C)(C)OC
InChIKey: HVZJRWJGKQPSFL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 102.18, ALogP 1.82, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): CC(C)CN=C(S)NC1CC2CCC(C1)N2Cc1ccccc1
InChIKey: IYUMUAYXHKXLTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.53, ALogP 3.71, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): COCCCn1c(SCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: JEGAYGAAMNGXGG-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 399.52, ALogP 3.86, HBA 7, HBD 1, PSA 69.36, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)N4CCN(C(=O)c5ccco5)CC4)n3)cc2)cc1
InChIKey: RWXMNAXRYXFAAX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.53, ALogP 2.18, HBA 9, HBD 1, PSA 135.69, QED 0.4
Compound (SMILES): CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1
InChIKey: PIJQBUHWCOSEBC-ZFCANOHDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 398.39, ALogP 0.46, HBA 6, HBD 2, PSA 139.51, QED 0.69
Compound (SMILES): CSc1cccc(NC(=O)Nc2nc3c(C)cccc3s2)c1
InChIKey: DPHIIOLWWBGYNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.45, ALogP 4.97, HBA 4, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NC(C)c2ccccc2)cn3C)CC1
InChIKey: JZXUEYIFROIERR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 3.45, HBA 5, HBD 1, PSA 88.48, QED 0.62
Compound (SMILES): C=CCn1cccc(C(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: YEIWAXMYJGLJDB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.73, ALogP 2.94, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): Cc1ccc(NC(S)=NC2CCCC2)cc1C
InChIKey: YLIQIMOIJAEMCF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.39, ALogP 3.94, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCn1cc(Cl)c(C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2O)n1
InChIKey: VFCFBVVKGKWBBH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 5.41, HBA 5, HBD 1, PSA 70.72, QED 0.46
Compound (SMILES): CCn1cc(C(=O)NCc2cccc(F)c2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: RWOOFKAIWFJHPB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 520.54, ALogP 3.79, HBA 6, HBD 1, PSA 87.79, QED 0.42
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: MEDMTISHPJCRKY-NRFANRHFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.47, ALogP 3.42, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1
InChIKey: YYXJFGVZHAYZCA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.44, ALogP 3.63, HBA 7, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)cc2)c(Sc2ccccc2)c2ccccc21
InChIKey: VIFWMGUBAUKVOY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 390.48, ALogP 5.65, HBA 3, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): c1ncn(CCOCCOc2ccc3c(c2)CCC3)n1
InChIKey: YRSGXVHTUIVZIX-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 273.34, ALogP 1.86, HBA 5, HBD 0, PSA 49.17, QED 0.72
Compound (SMILES): Clc1ncccc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: QDUJXZPOLFTYRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.8, ALogP 4.8, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): C=C(C)C1CC=C(CN2CC(C)OC(C)C2)CC1
InChIKey: HABGVALJRPPCLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.4, ALogP 3.4, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: KBBFDKHKXLBPKU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 514.65, ALogP 5.46, HBA 8, HBD 1, PSA 112.37, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3ccccc3)o2)cc1
InChIKey: ZCBQIWFQIWFHMW-UYRXBGFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.51, ALogP 3.29, HBA 5, HBD 2, PSA 112.2, QED 0.42
Compound (SMILES): Clc1cccc(-n2ncc3c(N4CCCCC4)ncnc32)c1
InChIKey: NWBMNUNCZCPHMS-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.79, ALogP 3.46, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccco4)c3)CC2)c1C
InChIKey: KBSSLURKVBNDSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.01, ALogP 3.99, HBA 5, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1
InChIKey: DARZRPCNHBRTOT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540340]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 411.98, ALogP 5.62, HBA 5, HBD 0, PSA 39.92, QED 0.52
Compound (SMILES): C=CCNC(S)=Nc1sc2c(c1C(=O)OCC)CC(C)(CC)OC2
InChIKey: ZNWWFVSDWQOFOT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.52, ALogP 3.86, HBA 5, HBD 2, PSA 59.92, QED 0.26
Compound (SMILES): C/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: RKXCVQDBGBJXPX-DTQAZKPQSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 10211 nM (pChEMBL 4.989999771118164)
Descriptors: MW 350.38, ALogP 2.04, HBA 5, HBD 2, PSA 91.4, QED 0.65
Compound (SMILES): CN(C)c1cc[n+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1.[Cl-]
InChIKey: YSQXVTXCOUTJCV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.66, ALogP 3.64, HBA 2, HBD 1, PSA 36.22, QED 0.85
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-UZCCENTOSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cc1c(C(=O)NN)sc(=S)n1C
InChIKey: NQBQMKKMZLVXKM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.29, ALogP 0.73, HBA 5, HBD 2, PSA 60.05, QED 0.31