lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C(=C(\[S-])Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1cc(Cl)ccc1Cl
InChIKey: NLKBMPCLHRUFGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.39, ALogP 6.26, HBA 4, HBD 1, PSA 32.98, QED 0.14
Compound (SMILES): CCN(CC)C(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2
InChIKey: WINJZXVPRAIRQT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.43, ALogP 4.48, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: RBFAZZXBOAKXHR-DHZHZOJOSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35877 nM (pChEMBL 4.445000171661377)
Descriptors: MW 323.4, ALogP 2.37, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): Cl.Fc1c(F)c(F)c(N2CCNCC2)c(F)c1F
InChIKey: YDEBBGHCUNZTQG-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 252.19, ALogP 1.79, HBA 2, HBD 1, PSA 15.27, QED 0.47
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: PLTWENXAZYDCEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.48, ALogP 3.16, HBA 5, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1Br
InChIKey: FORYZRJOPJWUKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.29, ALogP 3.63, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)C1CCS(=O)(=O)C1
InChIKey: CECFNWDEESZLIB-VBKFSLOCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.6, ALogP 2.31, HBA 6, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1F
InChIKey: FTPMKIYLFNEUJI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 2.79, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccco3)o2)C(=O)N=C2SC=NN12
InChIKey: SARXRMBOHZLQRM-FSIQGLLKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.4, ALogP 3.41, HBA 7, HBD 1, PSA 95.16, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)CSc2ncnc3ccccc23)o1
InChIKey: XFLCRBRJZVQBTH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.34, ALogP 3.51, HBA 5, HBD 0, PSA 55.99, QED 0.42
Compound (SMILES): CN(c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)S(C)(=O)=O
InChIKey: QHCISLGRPZRGEH-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.83, ALogP 3.38, HBA 3, HBD 2, PSA 78.51, QED 0.88
Compound (SMILES): O=c1c2cc(NC(=S)NC3CC3)ccc2nc2n1CCCCC2
InChIKey: NOWDXBWDZMPYCK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.44, ALogP 2.57, HBA 4, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): CC1(C)Cc2c(sc3ncnc(NN=C(S)NCc4ccccc4)c23)CO1
InChIKey: SITZBMBZVJRXGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.55, ALogP 3.95, HBA 6, HBD 3, PSA 71.43, QED 0.27
Compound (SMILES): CCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1
InChIKey: WTWXDPWEHHLGKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.26, ALogP 0.69, HBA 5, HBD 2, PSA 84.32, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: YWKLTNVPPNEQGH-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 356.45, ALogP 4.06, HBA 6, HBD 0, PSA 76.12, QED 0.59
Compound (SMILES): CCOC(=O)C1CCCN(CCC(=O)Nc2ccccc2C)C1.Cl
InChIKey: JPYBZXYIUZSAKQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.42, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCc1cnc(Cl)s1
InChIKey: WMPDDSUWBPXWDD-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 303.17, ALogP 4.2, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCOC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O
InChIKey: KWKWLFYJSKPLJC-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 325.36, ALogP 2.84, HBA 5, HBD 0, PSA 65.37, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: JZJCEAUAKYQEBL-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 456.55, ALogP 4.97, HBA 4, HBD 2, PSA 91.23, QED 0.41
Compound (SMILES): CC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: ORRIIGGWVHTHOX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.4, ALogP 2.82, HBA 7, HBD 1, PSA 103.56, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)NC(C)(C)C)c3ccccc3n2)cc1
InChIKey: JKMJBQAVQNRXRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.46, ALogP 3.98, HBA 5, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): Cl.OC(C#CCN1CCCCCC1)(c1ccccc1)C1CCCC1
InChIKey: MPHADMRKYQQTJM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.47, ALogP 3.94, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cc(-c3ccccc3)nn2C)c1
InChIKey: FESATPCCJSYJFL-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 320.4, ALogP 4.35, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Cc1ccnc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIKey: ITDCLDSJQGMOFG-VOTSOKGWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 283.29, ALogP 2.95, HBA 4, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)/C=C1\SCC(=O)N1C
InChIKey: JFPHEBZETBRQDS-QPEQYQDCSA-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 278.33, ALogP 1.68, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C
InChIKey: ALKTVPFKDYZFGA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.42, ALogP 3.53, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): COc1ccc(N=Nc2cc(C)ccc2O)cc1
InChIKey: PJOMBGVJOKGTBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.28, ALogP 4.12, HBA 4, HBD 1, PSA 54.18, QED 0.82
Compound (SMILES): COCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
InChIKey: ADIVUUROAGPCHV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.57, ALogP 2.19, HBA 8, HBD 2, PSA 111.43, QED 0.39
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)c3ccc(C)cc3)o2)cc1
InChIKey: GQPNURAZUKYGDS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 3.97, HBA 7, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): O=C(NCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1
InChIKey: WYZOOOZKCRZWBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.52, ALogP 2.97, HBA 7, HBD 2, PSA 123, QED 0.5
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: WFAMBNJDENGUOQ-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 334.4, ALogP 2.73, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CC(=O)CCC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: CSEYVYTYCITEMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.49, ALogP 4.03, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)NCc1ccco1.O=C(O)C(=O)O
InChIKey: BBMJBTBWMXPNIV-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 398.48, ALogP 4.3, HBA 6, HBD 2, PSA 80.57, QED 0.55
Compound (SMILES): CCc1ccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WLNDNRZBSMLSRA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.45, ALogP 2.69, HBA 4, HBD 2, PSA 98.49, QED 0.71
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCC1
InChIKey: LUGXLENKQAFZDC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 3.62, HBA 7, HBD 1, PSA 92.26, QED 0.7
Compound (SMILES): O=C(NCCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1
InChIKey: PJZZMVULWQUVLE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.5, ALogP 2.64, HBA 6, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: IAGOJVBNJCFBHH-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 382.4, ALogP 3.58, HBA 7, HBD 1, PSA 86.75, QED 0.69
Compound (SMILES): NN=C(S)NC1CCS(=O)(=O)C1
InChIKey: DZLRNGJAFXXMML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.3, ALogP -1.08, HBA 4, HBD 3, PSA 84.55, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(F)cc2)s1
InChIKey: JBCZJCGNKHOPRG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.35, ALogP 4.81, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O
InChIKey: QLJNETOQFQXTLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 520.53, ALogP 0.66, HBA 11, HBD 5, PSA 156.53, QED 0.35
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: XXCJBEZOOJPLCN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 533.38, ALogP 4.61, HBA 6, HBD 3, PSA 128.91, QED 0.32
Compound (SMILES): Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1cccnc1)=N2
InChIKey: XDHWUECUNCKDNN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 317.33, ALogP 3.05, HBA 5, HBD 1, PSA 62.53, QED 0.79
Compound (SMILES): O=C(COc1ccccc1F)NC1CC1
InChIKey: PHKZDXNWINLGAB-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71470 nM (pChEMBL 4.145999908447266)
Descriptors: MW 209.22, ALogP 1.48, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CNc1nccc(-c2ccc(Cl)cc2)c1C#N
InChIKey: ZTNBLEYNLNBYIO-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 243.7, ALogP 3.32, HBA 3, HBD 1, PSA 48.71, QED 0.88
Compound (SMILES): Cc1cccc(C)c1NC(=O)/C(=C/c1ccco1)c1ccccc1
InChIKey: DKSVQABJXVUXBF-XMHGGMMESA-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 317.39, ALogP 5.08, HBA 2, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): CC(C)c1ccc(Nc2nc(CC(=O)O)cs2)cc1
InChIKey: PWSBPTSBOVJGGN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.36, ALogP 3.64, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)o2)CC1c1cccc(F)c1
InChIKey: HBLIBOGMGFMGHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.31, ALogP 3.42, HBA 3, HBD 0, PSA 45.81, QED 0.85
Compound (SMILES): C[N+]12CCC(CC1)C(C#N)(N1CCOCC1)C2.[I-]
InChIKey: WYMJVURMLBGQIY-UHFFFAOYSA-M
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 236.34, ALogP 0.45, HBA 3, HBD 0, PSA 36.26, QED 0.62
Compound (SMILES): c1ccc(-c2csc(-n3cccn3)n2)cc1
InChIKey: LINVJDKMFVYYAS-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 227.29, ALogP 3, HBA 4, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CN1CCC(OC(=O)COc2ccc(Br)cc2)CC1.Cl
InChIKey: MPSYBOCRLPABOZ-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 328.21, ALogP 2.47, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: LONYBYOYFHJOSD-ZHACJKMWSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.36, ALogP 3.3, HBA 6, HBD 1, PSA 73.86, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccccc1
InChIKey: PFRFEACAWRJIAN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.3, ALogP 4.55, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): CCOc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2
InChIKey: MDUBYKSESGXQAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.4, ALogP 2.99, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): O=C(NCc1cccs1)Nc1cc(Cl)ccc1Cl
InChIKey: MEEMXBRDZOHCPY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.2, ALogP 4.38, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(N)=O)cc1
InChIKey: YFGDCMIYMAMMMT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.27, ALogP 2.13, HBA 3, HBD 2, PSA 81.42, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(C(=O)C(F)(F)F)c1ccccc1
InChIKey: VXLTURWUSGFVPR-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.46, ALogP 4.83, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=C1NC(=O)N(C2CCCCCC2)C(=O)/C1=C/NCCCN1CCOCC1
InChIKey: RYQQQIAKBTWRFA-JQIJEIRASA-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 378.47, ALogP 0.98, HBA 6, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): COc1ccc(CC(C)Nc2cccc(F)c2)cc1
InChIKey: WHCOKSZGDZLLSL-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 14512 nM (pChEMBL 4.840000152587891)
Descriptors: MW 259.32, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)CNC(=O)c1ccccc1)oc1ccccc12
InChIKey: LMIPZILHOJAVAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.43, ALogP 3.51, HBA 6, HBD 2, PSA 106.87, QED 0.43
Compound (SMILES): COC(=O)c1sc(=S)n(Cc2ccccc2)c1C
InChIKey: HCCFNURPXOGVMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.39, ALogP 3.42, HBA 5, HBD 0, PSA 31.23, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3ccccc23)CC1
InChIKey: FGFWQPZGEWWOSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.52, ALogP 1.42, HBA 8, HBD 1, PSA 123.07, QED 0.55
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccnc1
InChIKey: SDAWYSHISYKCRU-PKNBQFBNSA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 272.27, ALogP 1.18, HBA 8, HBD 1, PSA 98.31, QED 0.82
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cnn(-c4ccccc4)c3)C2=O)c1
InChIKey: IZYLJRRYKPUHJW-WOJGMQOQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.38, ALogP 2.85, HBA 5, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): OCc1nc2ccccc2n1CCCOc1ccc(Br)cc1
InChIKey: DLPVLXRIOOVJLU-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 361.24, ALogP 3.76, HBA 4, HBD 1, PSA 47.28, QED 0.68
Compound (SMILES): CSc1ncccc1C(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1
InChIKey: SALZZJTVPVHPNY-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 390.51, ALogP 4.69, HBA 4, HBD 0, PSA 50.27, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2CCCN(Cc3ccc(SC)cc3)C2)c1
InChIKey: FKSQJOMFWRWWNS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.57, ALogP 4.07, HBA 5, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(-c2nnc3sc(Cc4ccccc4)nn23)cc(OC)c1OC
InChIKey: GYTVJYMBZHUBLD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.45, ALogP 3.47, HBA 8, HBD 0, PSA 70.77, QED 0.51
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: IHWKLZURFOSVSE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.37, ALogP 2.97, HBA 6, HBD 1, PSA 94.84, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(Cc3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: YUBSRHVNKSUEMN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.41, ALogP 2.11, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cn1
InChIKey: ZAPYSJXKOUQCHW-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 327.38, ALogP 3.47, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)NC(=S)N1CCCc2ccccc21
InChIKey: OKKBFUNZYZSYRB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.21, ALogP 4.44, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCN(c2ccccc2)CC1
InChIKey: PRZMGSOFJKDQNB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.53, ALogP 3.39, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIKey: BKZKGGRNJUJESN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 445.5, ALogP 4.49, HBA 6, HBD 2, PSA 108.29, QED 0.49
Compound (SMILES): O=C(CC(c1ccco1)C1CCCCC1=O)c1ccco1
InChIKey: MSFCFYWKLNCAPV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.33, ALogP 3.99, HBA 4, HBD 0, PSA 60.42, QED 0.78
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1
InChIKey: GSYAOZXPGPVUNM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.53, ALogP 4.03, HBA 9, HBD 1, PSA 98.73, QED 0.46
Compound (SMILES): O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)N1CCOCC1
InChIKey: VZYUVKYEUNUVJI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.52, ALogP 0.53, HBA 7, HBD 1, PSA 104.83, QED 0.7
Compound (SMILES): Cc1cc(C)c2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(O)nc2c1
InChIKey: KFMZSKPWGKXBCU-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 426.95, ALogP 4.81, HBA 4, HBD 2, PSA 68.7, QED 0.59
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC
InChIKey: WMIGXWGHAPRSGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.96, ALogP 4.53, HBA 7, HBD 1, PSA 73.34, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N21
InChIKey: JRCLYVNADXUULJ-UZIRPGAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 37260 nM (pChEMBL 4.429999828338623)
Descriptors: MW 401.47, ALogP 2.57, HBA 6, HBD 2, PSA 118.81, QED 0.59
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)N(Cc3ccc(F)cc3)Cc3ccco3)cc12
InChIKey: YINOOCGMZQDFON-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.42, ALogP 4.44, HBA 5, HBD 0, PSA 72.89, QED 0.41
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: VEUHDLZJKBPMGG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 32439 nM (pChEMBL 4.489999771118164)
Descriptors: MW 305.36, ALogP 1.63, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): Cc1ccc(CN2C(=O)CNC2=S)cc1
InChIKey: KZOVVIVTPBAMIA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 220.3, ALogP 1.21, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccc(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: BIRIKJCIZIGMEK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.42, ALogP 1.86, HBA 8, HBD 0, PSA 83.53, QED 0.62
Compound (SMILES): COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1OC
InChIKey: NTUMFCKMZFENMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.46, ALogP 2.4, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): CCCCOC(=O)C(C)c1c(C)nc(S)nc1O
InChIKey: PKZVIXFDWBWRSR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.35, ALogP 2.23, HBA 6, HBD 2, PSA 72.31, QED 0.37
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)O)OCCO3
InChIKey: BNUPRNUEFJBLCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.33, ALogP 2.49, HBA 5, HBD 1, PSA 68.65, QED 0.88
Compound (SMILES): c1ccc(OCCOc2ncnc3sccc23)cc1
InChIKey: LTGAVBGGCPXYJN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.33, ALogP 3.15, HBA 5, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1ccc(Cl)cc1
InChIKey: DXFMWFNJBYEBSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.26, ALogP 5.01, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccccc2)n1CC1CCCO1
InChIKey: ICPVHCQXJHIDQW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.47, ALogP 4, HBA 7, HBD 0, PSA 70.15, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1OC
InChIKey: MEBPFUBVYKYRAQ-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 316.74, ALogP 4.07, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: HKHJDRLUNHFLSB-VMPITWQZSA-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 346.77, ALogP 2.94, HBA 5, HBD 1, PSA 77.52, QED 0.64