lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CCCSc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YHAAWCNWMHMMBD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.58, ALogP 3.53, HBA 5, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2CCc1ccccc1
InChIKey: DEWWZDHBLPFWGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.98, ALogP 2.64, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1cccc(F)c1
InChIKey: YUABJWJOGRBOLS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.38, ALogP 4.53, HBA 5, HBD 1, PSA 85.13, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc2ccccc2c1-c1ccccc1.Cl
InChIKey: UFKAZZDNVNYYJH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 4.39, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: ZICQKNIWGUYGEG-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 484.65, ALogP 3.97, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): CCCOc1[nH]cnc2c3cc(OC)ccc3nc1-2
InChIKey: ILNSVFIBSASUGJ-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 257.29, ALogP 2.86, HBA 4, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): CC(C)(C)c1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: DAIZSDINGBOXEC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.43, ALogP 3.87, HBA 4, HBD 2, PSA 50.17, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1cccc(Cl)c1
InChIKey: QPPOTWCKNUADRF-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 300.71, ALogP 3.04, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)s1
InChIKey: UWFXHUAWLKBYJL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.35, ALogP 3.75, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)cc1
InChIKey: USSFJBLITXZJNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.38, ALogP 4.52, HBA 4, HBD 1, PSA 30.71, QED 0.43
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C)cc1)O2
InChIKey: WJKQIJKAMZWJDI-SXGWCWSVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.4, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: KLNHIIYKFBCQQB-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 251.29, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)ccc1F
InChIKey: FXLCPIXYGZTZFN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.36, ALogP 3.11, HBA 3, HBD 3, PSA 99.26, QED 0.67
Compound (SMILES): O=C(NC1CC1)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1
InChIKey: WMRSBWNPYOETMB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.43, ALogP 3.55, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CN(C)c1ccnc(Oc2ccc(Cl)cc2)c1C#N
InChIKey: DIKNWBKZSAJDIQ-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 273.72, ALogP 3.46, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: OHQAIXCTAYTORP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 3.45, HBA 7, HBD 1, PSA 90.29, QED 0.28
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)s1
InChIKey: PLLGEZOJAVPRJN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.53, ALogP 3.35, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)n(C)c3nc12
InChIKey: UJBRRGUQDYTTLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.44, ALogP 1.69, HBA 7, HBD 0, PSA 93.06, QED 0.49
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: YWLVCZANHNKSDY-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 415.31, ALogP 4.89, HBA 5, HBD 0, PSA 52.08, QED 0.33
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2COc3ccccc3O2)c1
InChIKey: VFDMVJDIOBKLBW-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 343.38, ALogP 3.26, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): Cl.ClCCNc1nc2cc(Cl)ccc2[nH]1
InChIKey: NGTFHHQKWIKBAH-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 230.1, ALogP 2.87, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): C=C1c2cc3c(cc2N=C(S)N1Cc1ccccc1)OCO3
InChIKey: TYWJRVSGRQNHTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.38, ALogP 3.82, HBA 4, HBD 1, PSA 34.06, QED 0.86
Compound (SMILES): O=C(c1cccs1)N(Cc1ccco1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HHBDBYBKEQQHTC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.46, ALogP 5.45, HBA 5, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: SOXIRJNQWGKXTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.43, ALogP 3.32, HBA 5, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3c(C)c(C)sc32)cc1
InChIKey: YXGLXOBRKHSRGS-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 495.56, ALogP 3.5, HBA 9, HBD 1, PSA 100.79, QED 0.42
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: GMNLYMNZAZXKBT-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 323.39, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1
InChIKey: UAGCIHQTIFQPPO-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 465.56, ALogP 3.17, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCC1
InChIKey: IGAFVKINHLXYDC-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.34, ALogP 3.53, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: YYSINBRUXGNGFI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.52, ALogP 3.53, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)OC(C)CNC(=O)Oc2cccc(C)c2)cc1
InChIKey: KPPROVOBVMYODX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 4.03, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccco1
InChIKey: CGJDYGOEQBTHDF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.49, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OVDITOBSSBFBGX-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 375.45, ALogP 4.4, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: RPDQWSPFUXFSKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 2.87, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: MJRMHIGKPHYMAU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FSWUAQZEVKOTLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.55, ALogP 2.72, HBA 6, HBD 1, PSA 93.51, QED 0.66
Compound (SMILES): Cc1cc(C)n2ncc(S(=O)(=O)c3ccccc3)c2n1
InChIKey: DERQCQDVQZMDRO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.34, ALogP 2.18, HBA 5, HBD 0, PSA 64.33, QED 0.72
Compound (SMILES): OC1=C2Sc3ccccc3N=C2CCC1
InChIKey: XJXYLZFUETZNSH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.29, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(=O)N1CCOCC1
InChIKey: MRLJBASOVPJJIA-JXAWBTAJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.43, ALogP 1.39, HBA 5, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: WYWATJNJJOMPKD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.45, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2Cc2ccccc2)cc1
InChIKey: IYEWEFIQEMRHQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.47, ALogP 3.97, HBA 6, HBD 0, PSA 66.12, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CC(c2ccccc2)c2ccco2)cc1
InChIKey: SHQUFGBVFJLWPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.38, ALogP 4.45, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): O=C(NCc1cccs1)c1cc2ccccc2o1
InChIKey: MAUAEOZNWWVTLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.31, ALogP 3.42, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1
InChIKey: FKHABTCSCRGVTR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 2.81, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C
InChIKey: BPHUVPJEWMUIOT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.47, ALogP 4.74, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIKey: BWFOEVJBINVQOD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.51, ALogP 2.62, HBA 7, HBD 0, PSA 92.95, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCc3cccs3)no2)c1
InChIKey: DNNBIHASUBCTSS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.39, ALogP 3.35, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCN=C1SCc1ccccc1Cl
InChIKey: VKADVNQPILSEDF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.8, ALogP 3.68, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1
InChIKey: GGCCLTQQEYHOSR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.97, ALogP 1.53, HBA 9, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): Clc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: YOLSZCDGNJWZDU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67534 nM (pChEMBL 4.170000076293945)
Descriptors: MW 267.72, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: SUJMTUICLIKJNI-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 456.39, ALogP 4.74, HBA 3, HBD 2, PSA 75.27, QED 0.33
Compound (SMILES): COc1cccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)c1
InChIKey: QQSVIXZIBFAJFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.36, HBA 10, HBD 1, PSA 108.64, QED 0.33
Compound (SMILES): CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: RHCSRIZWNIZTNG-UKTHLTGXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.35, ALogP 2.84, HBA 5, HBD 1, PSA 79.61, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIKey: ATZAIINDMGRDPW-ZHACJKMWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.35, ALogP 3.4, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): OC(CNCc1ccccc1F)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MEZDYAUFXCCUST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.38, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: XXHYXCQVZAHSFN-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 519.65, ALogP 5.21, HBA 6, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): CCCCCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1.Cl
InChIKey: XETFHGWKLVTXRA-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 367.49, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: BGDYWGHYOLNDJU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 490.4, ALogP 2.96, HBA 6, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc(OC)c(OC)c2)n1
InChIKey: YMJKWKQWOMYDND-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 322.36, ALogP 3.84, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): c1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: REINGBIPBAXWTB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 210.24, ALogP 2.7, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: ULMTUVLFOSIDBX-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 446.48, ALogP 2.23, HBA 7, HBD 1, PSA 103.4, QED 0.77
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZGZISVFFENLHNY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 305.23, ALogP 3.46, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): COc1cccc(OC)c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21
InChIKey: JXRJQDLLAXFTQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.24, ALogP 4, HBA 5, HBD 1, PSA 73.06, QED 0.7
Compound (SMILES): CCN1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: AJXRUVMORFOWFQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 301.33, ALogP 2.01, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: KPOMVXDVZNBBAD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)nc1
InChIKey: PRTVPAWNANTXQZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.37, ALogP 3.28, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1
InChIKey: VUQDBFUFBZVYCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.21, ALogP 3.56, HBA 5, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: NJVXHJIMZVRLRO-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 426.43, ALogP 2.51, HBA 8, HBD 4, PSA 148.79, QED 0.18
Compound (SMILES): O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1[nH]nc2ccccc12
InChIKey: IUMHRUARKLDHBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.37, ALogP 2.8, HBA 5, HBD 1, PSA 92.36, QED 0.41
Compound (SMILES): Cc1cc(NCc2ccco2)nc2cc(O)ccc12
InChIKey: SNLCPULOTLDDBL-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 254.29, ALogP 3.45, HBA 4, HBD 2, PSA 58.29, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCOCC1
InChIKey: APHXPCVPEFWMDJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.18, ALogP 3.73, HBA 3, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(OC)cc(OC)c1
InChIKey: LRLAGTZUEVMKAT-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 267.28, ALogP 1, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): N#Cc1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3
InChIKey: RRLGGVIHPNVPDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.44, ALogP 3.62, HBA 5, HBD 1, PSA 65.94, QED 0.87
Compound (SMILES): CCCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21
InChIKey: CETGYOCALXFRPE-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 345.41, ALogP 3.95, HBA 5, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n+]2ccccc2)cc1
InChIKey: MHPXYPRYKBAARD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.52, ALogP 4.89, HBA 4, HBD 1, PSA 49.61, QED 0.22
Compound (SMILES): CCN(CC)c1ccc([N+](=O)[O-])c2cccnc12
InChIKey: WDZOOWQENASWEG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 245.28, ALogP 2.99, HBA 4, HBD 0, PSA 59.27, QED 0.61
Compound (SMILES): Cc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1
InChIKey: JXYVADBCSBKTEE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.44, ALogP 4.79, HBA 5, HBD 1, PSA 55.36, QED 0.57
Compound (SMILES): COc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: QBZKKBNWRSLLRY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.32, ALogP 2.42, HBA 5, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1
InChIKey: IQOLQRXUHNRTIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.6, ALogP 4.52, HBA 9, HBD 1, PSA 81.93, QED 0.4
Compound (SMILES): N=c1c2c(ncn1CCCO)Oc1c(ccc3ccccc13)C2c1ccccc1
InChIKey: MRUALKVKCHECFW-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 383.45, ALogP 4.18, HBA 5, HBD 2, PSA 71.13, QED 0.49
Compound (SMILES): Cc1sc2ccccc2[n+]1CCC(C)S(=O)(=O)[O-]
InChIKey: IMJOWVNDQJOJND-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.39, ALogP 1.82, HBA 4, HBD 0, PSA 61.08, QED 0.64
Compound (SMILES): CCc1c(C)sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c1C#N
InChIKey: PBCICOXDOPCJBK-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.56, ALogP 5.8, HBA 6, HBD 1, PSA 78.67, QED 0.36
Compound (SMILES): COCCNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: HROSWOVLLCPIGP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.43, ALogP 2.3, HBA 9, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1
InChIKey: BZHRCULYXFTKJF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.43, ALogP 2.14, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1
InChIKey: AMPCSRUIXQSMCX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.55, ALogP 4.55, HBA 7, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
InChIKey: BVBLGUAZPRKLBS-RAXLEYEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.48, ALogP 3.41, HBA 5, HBD 2, PSA 86.29, QED 0.44
Compound (SMILES): CCc1cccc(OCCCn2ccnc2)c1.O=C(O)C(=O)O
InChIKey: UFBMBKCZHAQWSY-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 230.31, ALogP 2.91, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(N2CCOCC2)cc1
InChIKey: YUEFARKKQMWCDV-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 451.57, ALogP 1.79, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CC1CC(C)CN(CC(=O)Nc2ccc3c(c2)OCCO3)C1.O=C(O)C(=O)O
InChIKey: FMCWZSAJRFPQJK-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 304.39, ALogP 2.37, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: KAGZAFKDOSGALN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.37, ALogP 2.89, HBA 6, HBD 0, PSA 86.22, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1CCc1ccncc1
InChIKey: HYYNDJCSIMZIJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.89, ALogP 5.33, HBA 3, HBD 1, PSA 46.4, QED 0.5
Compound (SMILES): CCc1n[nH]c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: DGABAVZGIZRFBI-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 = 24380 nM (pChEMBL 4.610000133514404)
Descriptors: MW 267.29, ALogP 1.59, HBA 5, HBD 2, PSA 100.61, QED 0.86
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC3)c(C)o2)c1
InChIKey: IEQXQRFOROYWDK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.48, ALogP 2.97, HBA 5, HBD 1, PSA 87.42, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: FWYUARUPOFEUNW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.55, ALogP 3.12, HBA 5, HBD 1, PSA 79.37, QED 0.85