lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCCC
InChIKey: CLLGUYKDQXIETK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.51, ALogP 3.42, HBA 6, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C1OC2[C@@H](C)[C@H]1C
InChIKey: RNIZTMIJCBCDBR-QSMDCUAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 414.45, ALogP 4.51, HBA 7, HBD 0, PSA 64.61, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIKey: RPYBGVAFQKGJLP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.53, ALogP 2.5, HBA 7, HBD 1, PSA 110.27, QED 0.65
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NCCCOC(C)C)c3c2c1
InChIKey: ZEOWTXXHKVZLIU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 2.38, HBA 6, HBD 1, PSA 86.36, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1
InChIKey: BYFGRYLYFBKQEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.65, ALogP 2.58, HBA 6, HBD 0, PSA 108.9, QED 0.51
Compound (SMILES): C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIKey: BDAXQGSFACGBBX-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 427.48, ALogP 2.76, HBA 8, HBD 1, PSA 103.43, QED 0.24
Compound (SMILES): COC(=O)c1sc2ccccc2c1C(=O)OC
InChIKey: HBPKHFSEFDBUQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.28, ALogP 2.47, HBA 5, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc(O)c3c[nH]nc3n2)c1
InChIKey: OOYDYMMANULROT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.39, ALogP 2.41, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: NSIOGGRBQCULCL-RLRFCYPDSA-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 433.58, ALogP 5.38, HBA 5, HBD 1, PSA 73.81, QED 0.66
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc(Br)cc1
InChIKey: ZZUHCKPTKSKMET-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.37, ALogP 4.33, HBA 3, HBD 2, PSA 44.7, QED 0.73
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: CNOJCFXTCYLZJM-CMDGGOBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 0, PSA 76.82, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)nc2)c1
InChIKey: AYCJLSPBVOOWHU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.45, ALogP 3.5, HBA 5, HBD 4, PSA 129.29, QED 0.47
Compound (SMILES): CN(c1nnc(N)s1)C1CCCCC1
InChIKey: VBEHGFJVPHWMIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 212.32, ALogP 1.89, HBA 5, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): COC(=O)Cc1sc(-c2ccccn2)nc1-c1ccccc1
InChIKey: JVWOYNRSVWDLHH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.38, ALogP 3.59, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): CN(CCC#N)c1ncnc2scc(-c3ccccc3)c12
InChIKey: OFBBFPIEKKOPBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.38, ALogP 3.71, HBA 5, HBD 0, PSA 52.81, QED 0.74
Compound (SMILES): COc1ccc(Nc2ccccc2NC(=O)c2ccccc2Br)cc1
InChIKey: PTRMDUZXDUXMJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.27, ALogP 5.45, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccncc2)c(C)c1C
InChIKey: OHTLIWXVZNZOLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 499.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.39, ALogP 2.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc(OC)c1
InChIKey: LMVUEXWZMCTHIB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.53, ALogP 3.46, HBA 6, HBD 1, PSA 58.06, QED 0.58
Compound (SMILES): CCCCC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1
InChIKey: PUAFVPWYHXOWBS-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.49, ALogP 2.82, HBA 6, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccco1
InChIKey: FLNKMHRHZKBOHW-VMPITWQZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.12, ALogP 3.94, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccccc1Br
InChIKey: IPHZDYNMAHVCMZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.27, ALogP 4.66, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cnccn2)CC1
InChIKey: OBHJMIXTXADVOD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.87, ALogP 3.16, HBA 5, HBD 0, PSA 72.39, QED 0.74
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN1CCSc2ccccc21
InChIKey: PONSHDDSJATREK-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 340.49, ALogP 3.74, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: OXYDCOBRXSXJPH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.43, ALogP 1.81, HBA 5, HBD 0, PSA 73.82, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIKey: MMTDYDNWJBDSJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.49, ALogP 2.95, HBA 7, HBD 1, PSA 105.88, QED 0.53
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F
InChIKey: FMPIJHWDYDDVOJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.71, ALogP 1.95, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): CN1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIKey: XWVOCAJAUSIIBN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.43, ALogP -0.12, HBA 8, HBD 0, PSA 98.54, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc3c2=O)CC1
InChIKey: LIKBANWSDMQZEK-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 357.41, ALogP 1.61, HBA 5, HBD 0, PSA 71.85, QED 0.84
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(CCCCOc2ccc(F)cc2)CC1
InChIKey: FXONMFRWZBRIRL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 346.4, ALogP 3.04, HBA 4, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CC[C@H](O)C1
InChIKey: OHJISOWDTNVQQJ-AWEZNQCLSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 340.35, ALogP 2.76, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KZBWTJQUDSKHBE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.92, ALogP 4.27, HBA 3, HBD 0, PSA 28.48, QED 0.65
Compound (SMILES): Cc1c(NC(=O)OCCNC(=O)COc2ccc(Cl)cc2Cl)sc(=S)n1C
InChIKey: YSVVCANEZWRPTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.37, ALogP 4.18, HBA 7, HBD 2, PSA 81.59, QED 0.49
Compound (SMILES): Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: ZEUFAGMUQAKCPC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.43, ALogP 2.09, HBA 7, HBD 1, PSA 73.85, QED 0.58
Compound (SMILES): COc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1OC
InChIKey: ZMBWAOYIUDTICH-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 363.46, ALogP 3.73, HBA 4, HBD 2, PSA 50.72, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21
InChIKey: LPPASUBPOSZAQD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.8, ALogP 4.48, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: DENCTBQWGOIMSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: YEKTZLFWHMWAOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.2, ALogP 4.89, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: FYLUKCVCKGVMPZ-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 415.31, ALogP 0.81, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1
InChIKey: BQBWZRIZBWWQAQ-VBKFSLOCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.56, ALogP 5, HBA 5, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1cc(O)nc(SCC(N)=O)c1C#N
InChIKey: INRXNLLLMSJJIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.26, ALogP 0.54, HBA 5, HBD 2, PSA 100, QED 0.73
Compound (SMILES): Cl.OC(CNCc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: PRSGIDDKVQCQPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.4, ALogP 4.18, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIKey: JRDBCKRYUIHFHT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.35, ALogP 0.73, HBA 7, HBD 0, PSA 61.82, QED 0.61
Compound (SMILES): N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(O)cc1F
InChIKey: MTROKAYXBYUXTA-IZZDOVSWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.26, ALogP 2.47, HBA 4, HBD 2, PSA 86.01, QED 0.51
Compound (SMILES): CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1
InChIKey: WBVOLKCAUFJUCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.47, ALogP 2.12, HBA 9, HBD 3, PSA 110.65, QED 0.53
Compound (SMILES): c1cc2c(cc1C1=Nn3c(nnc3C3CCCCC3)SC1)OCO2
InChIKey: VWFLYBOWHWEJAM-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 = 10864.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.42, ALogP 3.41, HBA 7, HBD 0, PSA 61.53, QED 0.84
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1OC
InChIKey: CEZSMBXZPUWXEI-DHZHZOJOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.94, ALogP 2.8, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: YCWXMFMYEWLQAY-UHFFFAOYSA-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 387.38, ALogP 3.81, HBA 6, HBD 1, PSA 74.49, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OBFCUFFATXTFJZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.77, ALogP 6.31, HBA 4, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): CC1(C)NC(=O)N(CC(O)CN2CCCC2)C1=O
InChIKey: WIVARDLUAQIXCF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.32, ALogP -0.23, HBA 4, HBD 2, PSA 72.88, QED 0.68
Compound (SMILES): CCCC1CCC(C(=O)Nn2c(C)nc3ccccc3c2=O)CC1
InChIKey: KOQHXILHSKRJPP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.43, ALogP 3.38, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): CC(CO)Nc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3
InChIKey: PFXIAXZFHKORFS-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 371.53, ALogP 4.27, HBA 6, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): O=C(O)Cc1ccc2ocnc2c1
InChIKey: MQSRDBFTKHVMKV-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 177.16, ALogP 1.45, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): CC1(C)[C@H]2CC=C(CN3CCC(N4CCC(C(=O)N5CCCC5)CC4)CC3)[C@@H]1C2
InChIKey: ZACYXJAVDGNVPY-GMAHTHKFSA-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 399.62, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): CC(c1nnnn1C1CCCCC1)N(Cc1ccccc1)Cc1cccnc1
InChIKey: JWONNKIJANQQNA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.51, ALogP 4.34, HBA 6, HBD 0, PSA 59.73, QED 0.61
Compound (SMILES): O=C(NC(=S)N1CCCCC1)c1cccs1
InChIKey: XQLYGFBPEWLSOX-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 254.38, ALogP 2.25, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC1c2ccsc2CCN1S(=O)(=O)c1ccccc1
InChIKey: AVCBHQIZGYKEFO-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 293.41, ALogP 3.06, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCCCN1C(=O)/C(=C(/C#N)C(N)=O)c2ccccc21
InChIKey: WDZJTYHGYYRFOK-QBFSEMIESA-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 269.3, ALogP 1.6, HBA 3, HBD 1, PSA 87.19, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1OCCOCCOc1ccccc1C(C)=O
InChIKey: WUOUMLJRYWOWRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.39, ALogP 3.57, HBA 5, HBD 0, PSA 61.83, QED 0.49
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCC(c4ccccc4Cl)C3)no2)cc1C
InChIKey: RIIVFFAFGCJNKW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 410.9, ALogP 5.15, HBA 4, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): CCc1cc2c(O)c(-c3ccon3)c(=N)oc2cc1OC
InChIKey: XCHXPEYJZPYNRE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.29, ALogP 2.84, HBA 6, HBD 2, PSA 92.48, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)O/N=C(\N)c1ccccc1
InChIKey: PJFWWQXLEUCIJL-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 285.3, ALogP 2.56, HBA 4, HBD 2, PSA 85.94, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2)CC1
InChIKey: STORRZSGMWBHCX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 399.47, ALogP 2.77, HBA 5, HBD 1, PSA 82.86, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)c1
InChIKey: MPHATOFYQKMUQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.68, ALogP 4.5, HBA 8, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIKey: RCNUPZGEQGVAFY-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 307.4, ALogP 3, HBA 7, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1
InChIKey: NFJXWYGQIXEEEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.6, ALogP 2.86, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)Nc2ccccc2)=C(C#N)C12CCCCC2
InChIKey: FODGBSYCLZGMFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.49, ALogP 3.34, HBA 6, HBD 3, PSA 114.73, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)C(C)C)o2)cc1
InChIKey: FZOJNUBEYMRXKD-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 261.28, ALogP 2.34, HBA 5, HBD 1, PSA 77.25, QED 0.91
Compound (SMILES): CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1
InChIKey: GRSLGUOGJIFECH-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 438.45, ALogP 3.72, HBA 5, HBD 0, PSA 97.59, QED 0.52
Compound (SMILES): CCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIKey: FZNRXKSYLWODHV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.43, ALogP 3.1, HBA 6, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3nnc(C(C)C)s3)C2)n1
InChIKey: CQGJRHSZACEFJC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.49, ALogP 2.92, HBA 7, HBD 1, PSA 83.9, QED 0.9
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIKey: LHISWDYZGPOHRB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.51, ALogP -0.06, HBA 7, HBD 2, PSA 122.63, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)nc(C)c3c2C)cc1
InChIKey: LCAULUXSNXNUIC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.94, ALogP 3.52, HBA 6, HBD 1, PSA 81.81, QED 0.49
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ROEMTLQTMPDWON-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.32, ALogP 3.15, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2sc(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: FOBVSAMPFBXORL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.47, ALogP 5.95, HBA 5, HBD 1, PSA 85.13, QED 0.32
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)N3CCCC(CO)(Cc4ccccc4C)C3)c2c1
InChIKey: YATZTWOWFFCOKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.54, ALogP 4.62, HBA 3, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: FCIKRWIZHRTQND-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.88, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1
InChIKey: VSSXYKOMQZSOET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 416.48, ALogP 3.09, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(O)nc1
InChIKey: MNPYYXGQJKEOLA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.25, ALogP 2.74, HBA 3, HBD 2, PSA 62.22, QED 0.92
Compound (SMILES): O=C(Oc1ccccc1/C=C\C(=O)c1cc2ccccc2o1)c1cccc(F)c1
InChIKey: BQRQCGRSMWJIPH-SEYXRHQNSA-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 386.38, ALogP 5.69, HBA 4, HBD 0, PSA 56.51, QED 0.19
Compound (SMILES): O=C(Nc1ccc2sccc2c1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: XZWDBGMLYUZIJI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.4, ALogP 3.81, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): Cc1ccc(SCc2noc(C(=O)NC(C)C)c2C(=O)O)cc1C
InChIKey: PJZBEMKNXODCIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.42, ALogP 3.42, HBA 5, HBD 2, PSA 92.43, QED 0.78
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)o1
InChIKey: JFXOQKWLNUYLML-CMDGGOBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 3.44, HBA 2, HBD 2, PSA 58.03, QED 0.71
Compound (SMILES): CCCOc1ccc(C(=O)C(CCC(CNCC)C(=O)c2ccc(OCCC)cc2)CNCC)cc1.Cl
InChIKey: MFKLIPXMBOATPW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.69, ALogP 5.56, HBA 6, HBD 2, PSA 76.66, QED 0.25
Compound (SMILES): CCn1c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)nnc1-c1cccs1
InChIKey: GMXUNYDBJFTWLY-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 451.6, ALogP 5.7, HBA 9, HBD 1, PSA 76.72, QED 0.33
Compound (SMILES): CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: OLWYVNNSBYTRDY-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 490.6, ALogP 4.47, HBA 6, HBD 0, PSA 72.22, QED 0.46
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN1CCOCC1
InChIKey: BGGXVHQPLRQNGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.27, ALogP 2.6, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: SGGQBTHMXMJMPS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.51, ALogP 3.92, HBA 6, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): CCc1ccc(OCCCC(=O)Nc2nnc(C3CCCO3)s2)cc1
InChIKey: VMAAWDMGOBNESG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.47, ALogP 3.75, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CSc1ccccc1C(=O)NC1CCCCCC1
InChIKey: QGVDIKUAQQEFSJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.41, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.66