lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc([N+](=O)[O-])cc(Cl)[n+]2[O-])cc1
InChIKey: UAYWELHGTMJAGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.71, ALogP 2.58, HBA 5, HBD 2, PSA 111.21, QED 0.3
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIKey: CPEZLLNHEHGIRG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.44, ALogP 2.32, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIKey: FUJLYHJROOYKRA-QGZVFWFLSA-O
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.52, ALogP 4, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc3ccccc3c2)cc1
InChIKey: FSJHKYCCUKGKLN-VOTSOKGWSA-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 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): COc1cc(OC)c(C(=O)OCC(=O)NCCc2ccccc2)cc1OC
InChIKey: DNZIEVQAGTUXLT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.41, ALogP 2.23, HBA 6, HBD 1, PSA 83.09, QED 0.68
Compound (SMILES): CCN1CCN(c2cc(=O)n(-c3cc(Cl)ccc3C)c(=O)[nH]2)CC1
InChIKey: ZLOVAKZKQCIDSC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.83, ALogP 1.63, HBA 5, HBD 1, PSA 61.34, QED 0.92
Compound (SMILES): Cc1cc2oc(=O)sc2cc1NS(=O)(=O)c1cccc2cccnc12
InChIKey: NPNNMCNSBKIIIV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 3.51, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): COc1cc(N=c2ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)ccc1OCc1ccccc1F
InChIKey: QKTUUPCFPKVPHG-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 406.5, ALogP 5.63, HBA 4, HBD 1, PSA 33.73, QED 0.53
Compound (SMILES): CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: AYBYPRNGUZVMQV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.3, ALogP 3.48, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCOc1ccccc1NC(=O)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIKey: PLRSCNQWVFFTEY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 533.57, ALogP 4.19, HBA 5, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): CC1(C)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: XJCZJULHSWUVIZ-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.15, ALogP 3.34, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CC1CCC(NCC(O)c2ccccc2)CC1
InChIKey: ZIMOZEDUMMLPSF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.35, ALogP 2.89, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): C[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c1ccc[n+](Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: KMLZVZXTJRRFSZ-HLADLETHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 482.28, ALogP 7.12, HBA 0, HBD 0, PSA 3.88, QED 0.27
Compound (SMILES): CCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1
InChIKey: VTKBDLHBAOQTAO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 4.59, HBA 5, HBD 0, PSA 72.21, QED 0.63
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(O)cc3)cs2)cc1OC
InChIKey: WZTFEFMIYFVZAC-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 356.45, ALogP 4.19, HBA 6, HBD 2, PSA 63.61, QED 0.66
Compound (SMILES): CC(=O)N1c2ccccc2C(C)CC12CCCCC2
InChIKey: QGUIAXDZUZEACZ-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 257.38, ALogP 4.25, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(CC)sc4n3)cc2)cc1
InChIKey: MZBJIFOVBNXPLO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.53, ALogP 3.72, HBA 9, HBD 1, PSA 111.89, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIKey: RFYKLDKSJSQVGJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 406.42, ALogP 1.61, HBA 7, HBD 1, PSA 111.24, QED 0.73
Compound (SMILES): CCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc(OC)cc2)n1
InChIKey: HVPJAFWIJJQIOE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.44, ALogP 2.73, HBA 7, HBD 2, PSA 111.03, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)CC1
InChIKey: PVTIYQAXFNIBPX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.49, ALogP 2.59, HBA 5, HBD 1, PSA 91.84, QED 0.8
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)n2)n1
InChIKey: ADRKRBBOXWXEAY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.96, ALogP 4.77, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): COc1ccccc1CCNS(=O)(=O)c1cn(C)nc1C
InChIKey: BWEYKOGGRYRDBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.39, ALogP 1.26, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): COc1ccc2nc(NCCN=C(S)NCCCN3CCOCC3)c(C#N)cc2c1
InChIKey: VTPFMGSSTNGTAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.56, ALogP 2.12, HBA 7, HBD 3, PSA 94.8, QED 0.24
Compound (SMILES): Cc1cc2c(s1)c1c(C)nn(Cc3ccc(F)cc3)c(=O)c1n2C
InChIKey: RIWCEHWIIYMRID-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CCCC(CCC)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: BVHHGAFZIYJEKE-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 415.56, ALogP 3.95, HBA 4, HBD 1, PSA 78.84, QED 0.45
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccoc3)n2)cn1
InChIKey: HWENXJZWIPBPSL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 267.29, ALogP 2.45, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(C)CC2)cc1.Cl
InChIKey: PSVGVDFPZATUBZ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  22634 nM (pChEMBL 4.644999980926514)
Descriptors: MW 406.56, ALogP 1.75, HBA 8, HBD 0, PSA 84.22, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(CCN(C)C)c(CN3CCOCC3)c2c1
InChIKey: NUNKRPLHRNCPSY-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 6088 nM (pChEMBL 5.21999979019165)
Descriptors: MW 301.43, ALogP 2.41, HBA 3, HBD 1, PSA 31.5, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1
InChIKey: VQIIRERRLVLKQA-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 410.5, ALogP 3.21, HBA 7, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(S)cc32)CC1
InChIKey: FSMMNOOABRVLIP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.53, ALogP 3.97, HBA 4, HBD 1, PSA 6.48, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccn(Cc2cccc(F)c2)c1=O
InChIKey: JVLOVPPVGCZSRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.35, ALogP 3.02, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1
InChIKey: WQJKEHDVZWHTDT-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 318.4, ALogP 2.95, HBA 5, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCc1ccccc1N1CN(Cc2ccco2)CN=C1S
InChIKey: MCSJVIRIPKYNJI-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 301.42, ALogP 3.37, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Br)cc1
InChIKey: CWXPMKISUKAFJX-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 374.19, ALogP 3.42, HBA 5, HBD 0, PSA 78.03, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: FTXHHQMYUXGCIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 552.05, ALogP 4.58, HBA 5, HBD 0, PSA 93.22, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: DAKDWEDFCMMLIC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.5, ALogP 4.75, HBA 3, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC(C)c1ccccc1
InChIKey: ZVQSHPSNZNAYDP-ZMAUEPLISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.57, ALogP 2.82, HBA 4, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cccc(-c2cn3c(n2)SCC3)c1
InChIKey: BHBYUYFREHUTMY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.42, ALogP 3.98, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: PXEXHYWFPVBSCK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 520.61, ALogP 4.56, HBA 8, HBD 1, PSA 114.63, QED 0.32
Compound (SMILES): CCC(=O)NCCCNc1nc2c(C)cccc2cc1C#N
InChIKey: SEONXVBLGCGMKL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 2.74, HBA 4, HBD 2, PSA 77.81, QED 0.8
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(O)nc12
InChIKey: VMJBNJNVAXEBQR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.6, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.38
Compound (SMILES): Cc1oc2ccc(O)c(CN3CCCCC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MLIQRPOJJQFUOM-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.44, ALogP 5.7, HBA 4, HBD 2, PSA 65.71, QED 0.55
Compound (SMILES): CCCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: JNTOAQVMERFDAK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.38, ALogP 1.18, HBA 3, HBD 2, PSA 89.26, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(c3nc4ccccc4s3)C2)c1C
InChIKey: PCWUAQHKCKWICI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.77, HBA 4, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): c1ccc(CCNc2nc3ccccc3n3nnnc23)cc1
InChIKey: COBFUWCMGQAOEH-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.33, ALogP 2.33, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): Cc1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: MSKSHTXCCXTIKT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.88, ALogP 1.98, HBA 8, HBD 1, PSA 80.99, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c(C)c1
InChIKey: DNGCFMDJZXRIDP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.51, ALogP 3.63, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CCN1CSC(=S)N(Cc2ccc(OC)cc2)C1
InChIKey: POLBPICNUOKUOO-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 282.43, ALogP 2.77, HBA 4, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): O=C(Cn1nc2c(cc1=O)CCCC2)NCc1ccccc1Cl
InChIKey: NDPVXEUWTJXOAT-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.8, ALogP 2.09, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): O=C(O)c1ccn2c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)cc2c1
InChIKey: ZLKYMLBXPNYVNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.81, ALogP 5.19, HBA 3, HBD 1, PSA 58.78, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3C(c4cccnc4)=NO[C@@H]3C2=O)cc1
InChIKey: GWYALUDMANGAQH-HIFRSBDPSA-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 323.31, ALogP 1.38, HBA 6, HBD 0, PSA 81.09, QED 0.8
Compound (SMILES): CC(C)N1C(=O)NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O
InChIKey: MZVZMHPMTUOEQK-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 422.44, ALogP 2.8, HBA 6, HBD 1, PSA 112.86, QED 0.46
Compound (SMILES): CN(C)c1ccc(Sc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIKey: UMDMZZZCJHLNGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.38, ALogP 5.71, HBA 6, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIKey: LIBVKCHUFMVMTR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.26, ALogP 5.82, HBA 4, HBD 1, PSA 64.36, QED 0.45
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3cnn(-c4ccccc4Cl)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: BULBENCNASTUFQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 606.21, ALogP 6.59, HBA 6, HBD 1, PSA 79.7, QED 0.33
Compound (SMILES): CCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIKey: RNWNUEWGXQRLLX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 3.82, HBA 7, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): CCc1nn(C(CC)C(=O)NCc2cccc(OC)c2)c(=O)c2cc3occc3n12
InChIKey: HFNDKQBOAPXEBQ-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 408.46, ALogP 3.08, HBA 7, HBD 1, PSA 90.77, QED 0.51
Compound (SMILES): CCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(C)c2)n(C)c1=O
InChIKey: PUUGVZQAYOGFGT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 383.45, ALogP 1.7, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(SCC(=O)Nc2nnc(C)s2)nc2c(c1=O)SC(C)C2
InChIKey: NBGUNSMXMINKFN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.52, ALogP 2.19, HBA 9, HBD 1, PSA 89.77, QED 0.63
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1
InChIKey: MVAIPGHCARHALZ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.79, ALogP 2.67, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12
InChIKey: RVCUKZNZQTYQAH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.37, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.73
Compound (SMILES): CN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: BODLXOCESVMLAZ-INIZCTEOSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.55, ALogP 3.54, HBA 7, HBD 2, PSA 113.35, QED 0.53
Compound (SMILES): COCc1ccc(CN2CCc3c([nH]c4ccccc34)C2CC(C)C)o1
InChIKey: BPMSQKCYNZZCDL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.48, ALogP 5.05, HBA 3, HBD 1, PSA 41.4, QED 0.67
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)C(C)C)cc2s1
InChIKey: KGQATDAZAOMBKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.08, ALogP 3.91, HBA 6, HBD 1, PSA 82.61, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: NEHIJVCLEYUGQD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.57, ALogP 3.82, HBA 8, HBD 1, PSA 106.15, QED 0.4
Compound (SMILES): CCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIKey: ZLBIJHLTFLOTDR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.5, ALogP 4.71, HBA 5, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: GZYRZXWCOGFESS-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 = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 468.38, ALogP 1.44, HBA 6, HBD 2, PSA 108.63, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: CDTRGFYYGHIFTP-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 277.35, ALogP 2.17, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: LVFOUKAULSQASE-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 477.54, ALogP 3.21, HBA 7, HBD 0, PSA 119.29, QED 0.42
Compound (SMILES): COCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1
InChIKey: MLQVNUSCCSJQNZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.59, ALogP 1.67, HBA 6, HBD 2, PSA 114.04, QED 0.53
Compound (SMILES): Cc1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: ZOBUJIZPZPVSGV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.35, ALogP 2.73, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCCO4)cc1OC
InChIKey: IXXVLWTVOXDWID-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.51, ALogP 4.38, HBA 7, HBD 0, PSA 75.99, QED 0.39
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: MHDUPYHBAPIONE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.41, ALogP 2.49, HBA 5, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1
InChIKey: QGOLUFADLHBJOQ-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 312.37, ALogP 2.34, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): COc1ccc2nc(C)cc(SCC(NC(C)=O)C(=O)OC(C)C)c2c1
InChIKey: WYLLBBNGBNTFLM-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 376.48, ALogP 3.1, HBA 6, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3nc4ccccc4s3)n2)cc1
InChIKey: JDTLLLHNZJXPOO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.43, ALogP 3.93, HBA 7, HBD 1, PSA 90.14, QED 0.55
Compound (SMILES): COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC
InChIKey: PILZBJZHGATWTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.58, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: NPDDPEWNXUMDNZ-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 408.53, ALogP 3.66, HBA 5, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(CCN4CCCCC4)s3)CC2)cc1
InChIKey: YPOIZDNCDSUVPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.66, ALogP 2.61, HBA 8, HBD 1, PSA 104.73, QED 0.6
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)n1
InChIKey: GZZTURADYXHPLJ-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 411.51, ALogP 2.6, HBA 7, HBD 1, PSA 105.67, QED 0.67
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: ZNZVRHZIKPLRKR-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 389.91, ALogP 4.45, HBA 3, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): CCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C(N)=O
InChIKey: WWZAQYNLGLZPNX-SNAWJCMRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.32, ALogP 1.3, HBA 4, HBD 3, PSA 109.49, QED 0.71
Compound (SMILES): CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3ccc(CSc4nncn4C)cc3)c2c1
InChIKey: LJOLNCCESFLBQY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.53, ALogP 5.34, HBA 7, HBD 2, PSA 108.52, QED 0.31
Compound (SMILES): COC(=O)C1CCN(c2csc3ccc(Cl)cc3c2=O)CC1
InChIKey: AWVMCVMCOASGOS-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 337.83, ALogP 3.3, HBA 5, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CCOC(=O)CN(C(=O)CN1CCC(n2nnc3cc(C)ccc32)CC1)c1ccccc1
InChIKey: DKLBAZQPAMVQEU-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 435.53, ALogP 2.97, HBA 7, HBD 0, PSA 80.56, QED 0.53
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4ncc(Cl)c4C)C3SC2)s1
InChIKey: CMDBCEFATJNRLA-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 501.02, ALogP 1.54, HBA 10, HBD 2, PSA 130.31, QED 0.43
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)c4nc[nH]n4)ccc3O)nc2c1
InChIKey: WYAOHFALJGIOIL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.32, ALogP 2.88, HBA 6, HBD 3, PSA 116.93, QED 0.5
Compound (SMILES): CCCC1=NN2C(=N)/C(=C\c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: ZKXJBIZGCZVYLD-LRVNMVSOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.41, ALogP 3.59, HBA 4, HBD 2, PSA 84.67, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\N=C(c3ccccc3)NNC2=O)cc1
InChIKey: DJXRUZNCINQKPH-PTNGSMBKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.33, ALogP 2.12, HBA 4, HBD 2, PSA 62.72, QED 0.85
Compound (SMILES): Cc1ccc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: PJJARSYRNWSUPJ-OQLLNIDSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.28, ALogP 3.97, HBA 3, HBD 0, PSA 66.93, QED 0.36