lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-n2nc(CO)c(C(=O)NCc3cccc(OC)c3)n2)cc1
InChIKey: ZJOZBIBTPSQSIN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 2.1, HBA 7, HBD 2, PSA 98.5, QED 0.62
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(C#N)cc1
InChIKey: LRRCVGZRASPRRO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.39, ALogP 4.28, HBA 5, HBD 0, PSA 59.95, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccccc2)cc1
InChIKey: GGLBAPOHDGWYCH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.42, ALogP 5.15, HBA 3, HBD 1, PSA 59.31, QED 0.49
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIKey: FGSGRWFZYDZXJS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.16, ALogP 2.51, HBA 7, HBD 2, PSA 89.03, QED 0.82
Compound (SMILES): CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C(F)(F)F)c12
InChIKey: XBLZYRVVFBVFSY-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 341.29, ALogP 1.39, HBA 5, HBD 2, PSA 108.03, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)cc1
InChIKey: GOIGENKDPHXUMI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 2.5, HBA 3, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)coc2c1C
InChIKey: ZKSOYGPTZTXGAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.93, ALogP 6.88, HBA 4, HBD 2, PSA 84.48, QED 0.29
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1N=NN1CCSCC1
InChIKey: HBMNUHXPDAGUEP-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 336.39, ALogP 3.53, HBA 5, HBD 1, PSA 70.05, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1
InChIKey: YSMHBLKPFCNMPE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)NCc1ccccc1F
InChIKey: NWIYPTABNIOAFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.41, ALogP 4.07, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Oc1csc(Cc2nc(-c3ccccc3F)cs2)n1
InChIKey: ZFZWOBSJHSHRTN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.36, ALogP 3.7, HBA 5, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O.Cl.Cl
InChIKey: QCLJGYHFHNRFIL-UDHHKLSBSA-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 598.7, ALogP 6.11, HBA 6, HBD 6, PSA 172.42, QED 0.18
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2
InChIKey: MHCDXJSXSBOJPR-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 340.34, ALogP 2.23, HBA 7, HBD 1, PSA 103.8, QED 0.66
Compound (SMILES): CCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N
InChIKey: YJWWSBGJWJNWKU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.35, ALogP 1.62, HBA 8, HBD 1, PSA 96.17, QED 0.49
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCCCC2)C1=O
InChIKey: BDIOMMLNIWIANN-CCEZHUSRSA-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 350.46, ALogP 1.6, HBA 5, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccc(C(C)C)cc2)cnn1C
InChIKey: PHLRDJXHXHHVHR-MDZDMXLPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 3.75, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): Cc1ccc(NC(S)=NCc2cccn2C)cc1
InChIKey: PBVNPAXBMIYDQZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.38, ALogP 3.23, HBA 2, HBD 2, PSA 29.32, QED 0.49
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3nc(C)nn32)cc1OC
InChIKey: ZLSWYQZXLIBISB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.44, ALogP 3.91, HBA 7, HBD 1, PSA 81.76, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)oc1CNC(=O)c1c(C)oc2c1CCCC2
InChIKey: POEKIPJHRVDDPF-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 387.48, ALogP 4.46, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: JQPPJFOJSXXGMQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.34, ALogP 4.27, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCCC1
InChIKey: FCVJXOUNTRJNCI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.47, ALogP 2.07, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCCCOC(=O)Nc1nc(C)c(C(=O)OCC)s1
InChIKey: SXOHHQLRJNGBNU-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 286.35, ALogP 2.98, HBA 6, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIKey: OJMJCMIWQVMQSZ-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 346.21, ALogP 0.87, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1
InChIKey: XTIBLNBPLOIRAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.32, ALogP 2.61, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CSc1nnnn1CCn1nnnc1SC
InChIKey: DIOGQVYISAYCSI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.34, ALogP -0.2, HBA 10, HBD 0, PSA 87.2, QED 0.68
Compound (SMILES): COC(=O)C(C)n1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
InChIKey: DSPUKMKYQRWHSM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.76, ALogP 1.42, HBA 8, HBD 0, PSA 91.9, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: FGQUVUATGFAKAH-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.4, ALogP 3.4, HBA 4, HBD 1, PSA 65.41, QED 0.59
Compound (SMILES): Cc1ccc([C@@H](O)c2cnc(C)n2Cc2ccccc2)cc1
InChIKey: LDUBFHKGOKKYNV-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.38, ALogP 3.63, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C(C)C
InChIKey: HQOJPEQZHHGUCC-ZHZULCJRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.54, ALogP 5.78, HBA 5, HBD 2, PSA 100.03, QED 0.32
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(-c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc32)cc1
InChIKey: MSCSUFHHHOSJNA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.53, ALogP 3.38, HBA 8, HBD 1, PSA 100.79, QED 0.41
Compound (SMILES): Cc1csc(NC(=O)C2COc3ccccc3O2)n1
InChIKey: QNOAMLUEKZKBCV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  560 nM (pChEMBL 6.251999855041504)
Descriptors: MW 276.32, ALogP 2.23, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccc(C(=O)CCC(=O)Nc2ccc(OC)c(Cl)c2)cc1
InChIKey: JCDCSRZNYDLSQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.8, ALogP 3.96, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): O=C1/C(=C\Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIKey: JMGPXUVYDPDGBE-QJOMJCCJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.01, ALogP 4.55, HBA 6, HBD 1, PSA 99.68, QED 0.39
Compound (SMILES): Cc1sc(NC(=O)c2sc3nc4c(C)cccc4cc3c2N)c(C#N)c1C
InChIKey: PDXPPKMMJUGSRO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.51, ALogP 5.14, HBA 6, HBD 2, PSA 91.8, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(Br)c(O)c(Br)c12
InChIKey: YIPWLRSUHWXVLW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.02, ALogP 4.15, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): COCC1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: KWEVTJRVAPRRQD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 405.5, ALogP 4.27, HBA 6, HBD 0, PSA 48.75, QED 0.61
Compound (SMILES): COc1cc(Br)c(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: VSPUDNQWWZFRCP-KPKJPENVSA-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 384.23, ALogP 4.41, HBA 4, HBD 1, PSA 70.93, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2ccccc2N2CCCC2)cc1OC
InChIKey: CHIBCFVNATYOGJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 12554 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.42, ALogP 3.49, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-]
InChIKey: XZKQDICQTXNLOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.44, ALogP 3.58, HBA 7, HBD 3, PSA 135.74, QED 0.3
Compound (SMILES): Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: PYJIXBGQJPZACT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.87, ALogP 3.26, HBA 6, HBD 0, PSA 53.23, QED 0.65
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: UADJZERYAAIURI-VWNXMTODSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.46, ALogP 3.82, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4ccc(Cl)cc4n3)nc2c1
InChIKey: NOBCLPYIHSAPOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.84, ALogP 4.47, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCOc1ccccc1C1N(c2ccc(OC)cc2)C(=O)C2CCCN21
InChIKey: OZMYKLSIWONMIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.43, ALogP 3.6, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: JVKCUNDONDXVPP-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 402.5, ALogP 3.42, HBA 5, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cnccn2)s1
InChIKey: WBNIMJAGOGHDEB-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 249.3, ALogP 1.7, HBA 6, HBD 1, PSA 80.66, QED 0.9
Compound (SMILES): Nc1[nH]nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: DRJRWZOTTPMALU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.35, ALogP 3.42, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)NC1CCCC1
InChIKey: KILFEDYYJGNEJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.52, ALogP 3.54, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: PIHVWTAQUNNJDE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 284.36, ALogP 3.65, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MUQOHWHUOIKAAC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.95, ALogP 3.65, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1C(=O)O
InChIKey: JNINWXJHBOKKCT-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 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1ccc(Br)o1
InChIKey: HMROCEYCSCTUOX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.25, ALogP 4.28, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NCCOc2cccc3cccnc23)cc1Cl
InChIKey: XNFPEBAFEVXULV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.81, ALogP 4.01, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1
InChIKey: JTLCHGXZJIGMLX-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 412.54, ALogP 4.17, HBA 4, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): CCO.N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CC(c3ccccc3)CC=C12
InChIKey: JDJWMPBMYHCQFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 4.07, HBA 5, HBD 1, PSA 110.28, QED 0.85
Compound (SMILES): Cc1csc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)s3)C2)n1
InChIKey: PYKSRSIOMWAHKC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.41, ALogP 3.31, HBA 6, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1O
InChIKey: SEPMZICKAWDUQV-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 401.89, ALogP 4.49, HBA 5, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccncc1
InChIKey: QZAXDRGPEALUFX-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.75, ALogP 3.53, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccco1
InChIKey: PGPIYRJWJVHRHQ-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.36, ALogP 2.94, HBA 4, HBD 1, PSA 64.24, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccccc2)C(=O)[C@@]2(O)c3ccccc3O[C@@]12c1ccccc1
InChIKey: DSFLNGOXRPJLFL-JQOLTRQRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.43, ALogP 3.32, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1Cl
InChIKey: DYWLYXOJMZXNBK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.26, ALogP 3.57, HBA 3, HBD 2, PSA 41.88, QED 0.65
Compound (SMILES): COC(=O)NC(c1cccc(F)c1)[C@@]1(C(=O)OC)CCCC1=O
InChIKey: OUTQIVMXKXTDLN-FQNRMIAFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.32, ALogP 2.14, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1
InChIKey: WZLSDKXAYZKCSD-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 539.67, ALogP 3.29, HBA 10, HBD 2, PSA 131.24, QED 0.27
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(C)cc1
InChIKey: NZMKLQXYBHLWQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.31, ALogP 3.09, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSc3nnc(C)s3)n2)cc1
InChIKey: JGBZQPUPUIAPST-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.46, ALogP 2.96, HBA 9, HBD 2, PSA 102.5, QED 0.68
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(O)COCc1ccccc1
InChIKey: BGKLKBKVZRCUJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.24, ALogP 0.76, HBA 7, HBD 2, PSA 102.14, QED 0.59
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NN=C1CCN(C)CC1
InChIKey: FWAPLTHUCJYEHF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.35, ALogP 1.45, HBA 5, HBD 1, PSA 62, QED 0.85
Compound (SMILES): CCC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(=O)CC)CCC12
InChIKey: JQIYNMYZKRGDFK-UTPTYXDVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.52, ALogP 5.18, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)cc1Cl)N(C)C
InChIKey: JTQOEJJFBNCVPV-SOFGYWHQSA-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 258.15, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIKey: RATQVQKKJNZEHC-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 501.7, ALogP 3, HBA 7, HBD 2, PSA 96.33, QED 0.46
Compound (SMILES): CCC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)NC(=O)NC1=O
InChIKey: QZPHTEXHTQKRBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.44, ALogP 2.83, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): COCCNC(=O)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIKey: LAGMDUYLZYKESG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.13, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21
InChIKey: DKHLYYCHJKATQL-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 485.95, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Br.CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: GFIGWAJEIMHJJB-LINSIKMZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1
InChIKey: DPXKHAYZMILRSZ-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 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)OCc2cn3ccccc3n2)cc1
InChIKey: CYWUDMHGLMZZSD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 3, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc(C)c1C
InChIKey: VGHUAKJVPRGBDI-BQYQJAHWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.38, ALogP 3.79, HBA 5, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): COc1cc2oc(=O)cc(-c3cccc(-c4ccc(C(C)=O)cc4)c3)c2c(OC)c1OC
InChIKey: FRQSVEWYRXSJNK-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 430.46, ALogP 5.36, HBA 6, HBD 0, PSA 74.97, QED 0.3
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3cccc(C)c3C)n2)o1
InChIKey: JWYVUVCXGGLFAI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.21, HBA 7, HBD 1, PSA 106.15, QED 0.43
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CCc2cn(Cc3cc(C)ccc3C)c3ccccc23)c1
InChIKey: HQHATGHGVBPBNX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.61, ALogP 5.62, HBA 4, HBD 1, PSA 52.49, QED 0.33
Compound (SMILES): C1CCN(c2nc3nonc3nc2N2CCCCC2)CC1
InChIKey: AQSWVPYBAFCHAH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.36, ALogP 1.99, HBA 7, HBD 0, PSA 71.18, QED 0.84
Compound (SMILES): CC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1
InChIKey: ZIYRGYNGBJITHY-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 317.16, ALogP 3.73, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1
InChIKey: QQEZBQXYOMTHMY-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 459.59, ALogP 3.91, HBA 6, HBD 0, PSA 65.71, QED 0.58
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)C(C)CC(=O)NCc3ccc(C)o3)ccc21
InChIKey: YWOBTECMLIELCH-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 404.49, ALogP 2.37, HBA 5, HBD 1, PSA 96.69, QED 0.8
Compound (SMILES): CN(C)c1ccc(C(=S)N2CCCCC2)cc1Br
InChIKey: IFSOGJDSAMELNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.29, ALogP 3.68, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=C(CCCSc1nnc(Nc2ccccc2F)s1)N1CCOCC1
InChIKey: ZJUOGACJIXUDLH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.49, ALogP 3.15, HBA 7, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): Clc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: UVIBAJPAVLHXIC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.67, ALogP 4.15, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): COCCSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: VMEGQHNPQUDXMI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.39, ALogP 2.44, HBA 8, HBD 1, PSA 107.25, QED 0.27
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4cccc(c4)C[C@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.O.O.O.O.[Cl-]
InChIKey: HZSGMDZCAQBCGW-KLOIZVSWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3cc4c(cc3nc1O)OCO4)N(C(=O)C1CC1)CC2
InChIKey: CAHWJYJIYUQCJM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.48, ALogP 3.57, HBA 7, HBD 1, PSA 90.35, QED 0.65
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1ccc(F)cc1
InChIKey: WZJWDOBMVCUFQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.51, ALogP 4.84, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): COc1cc(C2N(c3ccccc3)CCN2c2ccccc2)ccc1OC(C)=O
InChIKey: PZALTESGJYHRCV-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 388.47, ALogP 4.65, HBA 5, HBD 0, PSA 42.01, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)[nH]n2)cc1C
InChIKey: NHUPLLUMUAOJJN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.42, ALogP 3.6, HBA 4, HBD 1, PSA 86.37, QED 0.59