lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: OBJJVDWZGCVDCO-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 321.4, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3ccccc3n2)s1
InChIKey: UMKPHTYMPCUQSM-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 390.51, ALogP 4.54, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): COc1ccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)c2ccco2)cc1
InChIKey: MMTRZCVJKLLGIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 4.7, HBA 5, HBD 1, PSA 75.8, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: PTUDQDSARMYDDI-UNOMPAQXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.38, ALogP 3.14, HBA 6, HBD 0, PSA 74.3, QED 0.76
Compound (SMILES): CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)O)/C=C/C(=O)O
InChIKey: ZVKOASAVGLETCT-LRRSNBNMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.48, ALogP 5.72, HBA 2, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: RLPQFLZZBZUEOL-QPJJXVBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.43, ALogP 3.25, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIKey: CQSYKKLEEVTUHC-WOJGMQOQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.46, ALogP 1.92, HBA 8, HBD 1, PSA 106.64, QED 0.53
Compound (SMILES): Cc1ccc(OCC(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: GDIXPQJPIUAZMD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 3.21, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: AXVDFRNXNITIHD-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 297.31, ALogP 3.03, HBA 5, HBD 0, PSA 61.44, QED 0.54
Compound (SMILES): Cc1ccc(Nc2nc(C)c(CCC(C)C)c(O)n2)cc1
InChIKey: ZKCFFNGKQYWOFP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.39, ALogP 4.13, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1nc2ccccc2s1
InChIKey: WHXTXNXYLQHYDO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.44, ALogP 3.14, HBA 8, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)c1C
InChIKey: DZNZJASZXMWJAT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.52, ALogP 4.47, HBA 4, HBD 2, PSA 91.08, QED 0.46
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4cccc5ccccc45)nc3c2)cc1
InChIKey: QUWDHYVVJHSYHA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.53, ALogP 5.1, HBA 5, HBD 2, PSA 93.31, QED 0.35
Compound (SMILES): CC(NC(=O)C1CCCC1)C1CC2CCC1C2
InChIKey: VEPVIDPICCSUMS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.37, ALogP 3.12, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1cc(N2CCCCC2)nc2c(C)cccc12
InChIKey: SXPGKJBGNRWPBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.35, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1F)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIKey: GISRXTSJFHPRBP-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 15858 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.43, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): O=C1/C(=C/c2cccnc2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: NNIZGSHJPOCKCH-GRSHGNNSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.38, ALogP 3.6, HBA 6, HBD 0, PSA 82.56, QED 0.49
Compound (SMILES): O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIKey: KTPSIWYLPUQKMQ-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 432.81, ALogP 4.04, HBA 5, HBD 0, PSA 79.58, QED 0.35
Compound (SMILES): CC(NC(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: PAOSBOJQKXBGHK-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 243.28, ALogP 3.32, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C2CNC(=O)C2)cc1
InChIKey: SJQFAYNSLYYODE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.39, ALogP 1.32, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)s1
InChIKey: OQQCEJZJBGRXMD-XNTDXEJSSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.39, ALogP 2.9, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)c2cccc(-c3ccc(C)c4ccccc34)n2)cc1
InChIKey: HBTJDBTWVVMSQM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.46, ALogP 5.15, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1
InChIKey: KLJPHYWKWWUFMB-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 368.46, ALogP 2.68, HBA 6, HBD 1, PSA 78.25, QED 0.82
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2cc(Cl)ccc21
InChIKey: CQOMYLNFDOOFAE-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 390.94, ALogP 4.29, HBA 4, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)Cc2ccccc2)CC1
InChIKey: IEDPPOCSMNZONV-QFIPXVFZSA-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 396.6, ALogP 4.64, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: QYGIFYBKXLGNPN-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 296.78, ALogP 3.14, HBA 5, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): CCCC(CCC(=O)Nc1cc([N+](=O)[O-])ccc1O)C(=O)O
InChIKey: WDKLVJMLWYWHQX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.31, ALogP 2.52, HBA 5, HBD 3, PSA 129.77, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: HPILVPHVPKUJFW-XBXARRHUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.19, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)o1
InChIKey: XHBSOWIPCGRDOZ-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 383.47, ALogP 3.34, HBA 5, HBD 1, PSA 52.74, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCCC1
InChIKey: PTJNIYFHKKUYIF-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 3.31, HBA 5, HBD 1, PSA 72.18, QED 0.8
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: KRZBWKRPRKNWHY-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: ORRIBHZQKOAYQB-ZRDIBKRKSA-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 344.37, ALogP 3.94, HBA 5, HBD 2, PSA 100.86, QED 0.75
Compound (SMILES): CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccccc3OC)n2)C1
InChIKey: SWZNJKPWJTWCFQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.46, ALogP 1.98, HBA 9, HBD 2, PSA 115.49, QED 0.69
Compound (SMILES): CC1=C(C(=O)NC(C)c2ccc3c(c2)OCCO3)C2(CCC(C)CC2)OC1=O
InChIKey: LSINAYJHQKACRA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.46, ALogP 3.46, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): CCCCNC(=O)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: UBBRZGGHVUJGLO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.31, ALogP 2, HBA 5, HBD 1, PSA 93.83, QED 0.49
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NSQIUWNKRMOCHC-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 334.21, ALogP 3.65, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CCc1sc(C(=O)N2CCc3ccccc32)cc1C
InChIKey: KPGKYXJUDJZUCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.38, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: JDCZMOHWNQSEOF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.96, ALogP 6.09, HBA 6, HBD 0, PSA 57.01, QED 0.25
Compound (SMILES): C[N+]1(CC(=O)OCCCc2ccccc2)CCCC1.[I-]
InChIKey: IYIKFDJFPVYVHN-UHFFFAOYSA-M
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6361 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.37, ALogP 2.4, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=C(c1oc2ccccc2c1CSCc1ccccc1)N1CCN(c2ncccn2)CC1
InChIKey: RVEBODQJBSWWDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 4.62, HBA 6, HBD 0, PSA 62.47, QED 0.43
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1
InChIKey: YVUSAXKSOPPPJJ-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 312.37, ALogP 3.18, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccnc2)cc1
InChIKey: KVCSUMAPDCMDIH-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 446.51, ALogP 3.74, HBA 7, HBD 1, PSA 97.55, QED 0.48
Compound (SMILES): O=S(=O)(NCCSc1ccccn1)c1ccc(Br)cc1
InChIKey: JHUPMHNHEHMCQG-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 373.3, ALogP 2.91, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)no1
InChIKey: MEPLJTLDJMZBMC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.94, ALogP 4.31, HBA 8, HBD 1, PSA 99.25, QED 0.3
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccccc1Cl
InChIKey: VPHMMEHKTZNOEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.95, ALogP 5.36, HBA 5, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)no1)c1ccc(Br)o1
InChIKey: OKLBKAHIDBDNSB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.16, ALogP 3.02, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): Nc1ccc2[nH]c(CCCCc3nc4ccccc4[nH]3)nc2c1
InChIKey: WPMYFTCNGLGMAF-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  57300 nM (pChEMBL 4.242000102996826)
Descriptors: MW 305.39, ALogP 3.59, HBA 3, HBD 3, PSA 83.38, QED 0.39
Compound (SMILES): Cc1cc(C(F)(F)F)nc(Nc2nc(C)c3ccccc3n2)n1
InChIKey: IUPWUZSLIMVDAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.29, ALogP 3.8, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCN3CCCCC3C)cc1CC2
InChIKey: QAYJVAKNRUACCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.61, ALogP 3.17, HBA 6, HBD 1, PSA 83.61, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1OC
InChIKey: BYPNEZMKWKOBHU-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 391.43, ALogP 3.3, HBA 6, HBD 1, PSA 74.49, QED 0.58
Compound (SMILES): COCCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: JRUXYYVWDCYSDL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.03, ALogP 4.32, HBA 7, HBD 1, PSA 74.61, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cc1
InChIKey: NHVJZWYJJHZMTG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.38, ALogP 3.89, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC#CC[N+](C)(C)CCCCCCCCCC.[Br-]
InChIKey: ICSSZOFFJACYNA-UHFFFAOYSA-M
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 238.44, ALogP 4.23, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): COc1ccc(OC)c(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c1
InChIKey: WMOPYCFZTMOOOS-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 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc3sc4ccccc4[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIKey: QUSDFVHSTXNZCQ-UHFFFAOYSA-M
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.45, ALogP 5.79, HBA 5, HBD 0, PSA 90.38, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4ccc5c(c4)OCCO5)nc3)nc2c1
InChIKey: JYTPMHNWWVFWMN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.51, ALogP 4.44, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC(c2ccccc2Cl)C1
InChIKey: UQKGVQVIZUAPLE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.83, ALogP 4.81, HBA 4, HBD 0, PSA 55.57, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC
InChIKey: TYFKYDTUEMTUNY-VOTSOKGWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.35, ALogP 2.35, HBA 4, HBD 0, PSA 48, QED 0.78
Compound (SMILES): CN1CCN(CCOCCOc2ccc(Br)cc2Cl)CC1.O=C(O)C(=O)O
InChIKey: CERWPRCAJZHVSW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 377.71, ALogP 2.75, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): Cc1cc(C)c(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)c(C)c1
InChIKey: JYDNZIKPNQPVLU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.38, ALogP 4.43, HBA 4, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): O=C(CN1CCOCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: SDEZJLBPQPKBAR-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 402.5, ALogP 3.07, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): COCC(C)NCc1cc(Br)ccc1OC.O=C(O)C(=O)O
InChIKey: GYTPHXUQLASAIE-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 288.19, ALogP 2.58, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(COC(=O)CC4CC5CCC4C5)o3)c3ccccc3n2)cc1OC
InChIKey: KQTYYQBJGBDVQQ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 499.57, ALogP 5.84, HBA 8, HBD 0, PSA 96.57, QED 0.28
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: QMGZMFXLHDEIJT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.42, ALogP 2.63, HBA 5, HBD 0, PSA 75.92, QED 0.58
Compound (SMILES): Cc1ccccc1N=C(S)c1nc2ccccc2[nH]1
InChIKey: AUJOAZNORQNXES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.36, ALogP 3.88, HBA 2, HBD 2, PSA 41.04, QED 0.41
Compound (SMILES): COc1cc(C2CC(=O)c3cnc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc(OC)c1OC
InChIKey: PYAOHVCKODNMDI-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 488.59, ALogP 3.74, HBA 8, HBD 0, PSA 77.02, QED 0.5
Compound (SMILES): O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: GQSYSRJPOSZQLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.49, ALogP 4.51, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(=O)cc(O)[nH]c2=O)cc1
InChIKey: YYZVWXFBAYXSJH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.24, ALogP 0.3, HBA 5, HBD 2, PSA 84.32, QED 0.82
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OBMXKNLCNMKSEZ-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 439.78, ALogP 3.25, HBA 6, HBD 1, PSA 90.29, QED 0.62
Compound (SMILES): CC(C)CC(=O)OC1C(N2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C
InChIKey: HABFVMRKJUPSNL-SOFGYWHQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.61, ALogP 2.77, HBA 8, HBD 1, PSA 97.77, QED 0.47
Compound (SMILES): SC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1
InChIKey: WIQNZNUAIUYEAD-IBGZPJMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.54, ALogP 4.95, HBA 2, HBD 1, PSA 15.6, QED 0.55
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: DJEDVDIHYVRYFQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.31, ALogP 2.24, HBA 7, HBD 1, PSA 118.54, QED 0.72
Compound (SMILES): CCC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: OMNGODULQVBQGK-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 343.45, ALogP 3.06, HBA 4, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12
InChIKey: XPDWAHFUKFWMRD-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 287.32, ALogP 0.68, HBA 5, HBD 2, PSA 108.03, QED 0.73
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccc(Cl)cc1Cl
InChIKey: ADZFERGUHQCNCH-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 283.12, ALogP 3.43, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)NC(=O)c2ccccc2)n1
InChIKey: BCLLGYXPSYLYTG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.28, ALogP 2.35, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2C(C)C(C#N)=C(N)O3)cc1
InChIKey: RYWSKZCSEHLKHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 2.57, HBA 4, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(N)=C(C#N)C2c1cccs1
InChIKey: NHBBFKXHVAUENX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.83, HBA 5, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: VMFHPBILVMKRFS-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 363.46, ALogP 4.9, HBA 3, HBD 1, PSA 59.16, QED 0.48
Compound (SMILES): O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIKey: UNLMURRVYQKQGY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 538.12, ALogP 4.44, HBA 6, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cccnc1
InChIKey: NDUXVALEWVMJDR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.19, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1cc(Br)cc2c(C(=O)NCC3CCCO3)cc(-c3cccs3)nc12
InChIKey: NTYXBURNBUVSBD-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 = 7079457.8 nM (pChEMBL 2.1500000953674316)
Descriptors: MW 431.36, ALogP 4.94, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1
InChIKey: IRQWOJMMSKLDJQ-UKTHLTGXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.38, ALogP 3.19, HBA 3, HBD 1, PSA 54.74, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccs1
InChIKey: JVKFRQONMWPPOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.37, ALogP 5.43, HBA 4, HBD 3, PSA 70.23, QED 0.46
Compound (SMILES): CC(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O
InChIKey: GQHPWIMPJMNDDD-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 282.17, ALogP 4.87, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)cc1O
InChIKey: UEZCBXVDBWYLOM-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 401.42, ALogP 5.34, HBA 5, HBD 2, PSA 101.28, QED 0.35
Compound (SMILES): COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O
InChIKey: IKKXSVXBKHHEFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.53, ALogP 1.23, HBA 8, HBD 2, PSA 127.29, QED 0.58
Compound (SMILES): Clc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: AICXERJZAYCHGW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.85, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.48
Compound (SMILES): O=C(c1ccco1)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: ZUHOURBGNLTGOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.77, ALogP 4.69, HBA 4, HBD 0, PSA 76.59, QED 0.49
Compound (SMILES): CN(C)CC(O)COc1cccc(OCC(O)CN(C)C)c1.Cl
InChIKey: XHLUEGDXOQPNDC-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 312.41, ALogP 0.29, HBA 6, HBD 2, PSA 65.4, QED 0.65