lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: OAAFPYLKYQKPBW-AATRIKPKSA-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 530.58, ALogP 2.24, HBA 10, HBD 0, PSA 111.16, QED 0.37
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIKey: XABKZHCZMQZRDX-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 386.88, ALogP 2.03, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): O=C(CCC(=O)c1cccs1)NNC(=O)c1ccccc1O
InChIKey: XLDKQHNHAVGVGQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.35, ALogP 1.88, HBA 5, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIKey: BAWGWFXFRMGOEJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.49, ALogP 3.44, HBA 7, HBD 0, PSA 70.42, QED 0.41
Compound (SMILES): CCC(C(=O)Nc1nnc(-c2ccco2)s1)c1ccccc1
InChIKey: VQJDIRREVPLGPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2CCN3CCCC3C2)c(C)c1.O=C(O)/C=C/C(=O)O
InChIKey: FLIWXWYZTYKHFQ-WLHGVMLRSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.43, ALogP 2.33, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)o3)nc3cccc(C)n23)cc1
InChIKey: SUZJBYPBNCDHIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.39, ALogP 5.26, HBA 4, HBD 1, PSA 42.47, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RDXIKIDMHWMOBK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 431.51, ALogP 1.91, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3
InChIKey: JRYQHJSXJVFECR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 285.37, ALogP 2.84, HBA 5, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1
InChIKey: ZTBAYPBTARIWTP-PBVYKCSPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.45, ALogP 1.73, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C1=O
InChIKey: GIKANPAWQKPAKZ-JRIYEYTDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.59, ALogP 2.04, HBA 9, HBD 3, PSA 142.03, QED 0.33
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)cn1
InChIKey: APXNNYPFLYIYRF-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.44, ALogP 2.23, HBA 7, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1
InChIKey: HAGPFTHZSPKRPK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.37, ALogP 4.4, HBA 3, HBD 2, PSA 58.14, QED 0.69
Compound (SMILES): COc1ccc2c(C(=O)CN3CC(C)OC(C)C3)c[nH]c2c1
InChIKey: CPLDFFPVDWBVMY-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 302.37, ALogP 2.47, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cnccn2)c(=O)c2ccccc12
InChIKey: LFTJAKPWMYCYTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.3, ALogP 0.96, HBA 7, HBD 1, PSA 103.18, QED 0.72
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)Nc4ccc(Br)c(C)c4)CC3)sc2n1
InChIKey: CZAJRNRQQBDTER-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 462.37, ALogP 3.39, HBA 7, HBD 1, PSA 79.6, QED 0.65
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccco1
InChIKey: VFRGLKOREIOWJZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.28, ALogP 3.67, HBA 4, HBD 2, PSA 84.06, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(-c3cccs3)s2)cc1
InChIKey: ZAEZQYFMFOLOLR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.41, ALogP 3.92, HBA 6, HBD 2, PSA 76.14, QED 0.76
Compound (SMILES): N#CC(C#N)=CN=c1ccn(Cc2ccc(Cl)cc2Cl)cc1
InChIKey: ZNKZJFNZLZIBKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.19, ALogP 3.67, HBA 4, HBD 0, PSA 64.87, QED 0.81
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccco2)CC1
InChIKey: UTMGHDASRPQDRX-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 483.97, ALogP 3.08, HBA 6, HBD 2, PSA 117.95, QED 0.6
Compound (SMILES): CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: OXJFQYWDIRACFM-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 392.46, ALogP 2.91, HBA 7, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIKey: NJSOBJMRNWCYRU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.45, ALogP 4.15, HBA 6, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): CCCc1cc2c(c(NC(C)=O)n1)c(=O)oc1ccccc12
InChIKey: KJBQEEYXBKICPG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 296.33, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1
InChIKey: GMVBZFQPYYRKDP-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 445.55, ALogP 1.36, HBA 6, HBD 1, PSA 106.68, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)CSc2ccccn2)cc1
InChIKey: FVVSXOTVWWSSAK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.33, ALogP 3.37, HBA 3, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: FCMHXGNYHDXIPU-VQHVLOKHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.27, ALogP 3.59, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: LHZKIJOVBGFZJL-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 316.43, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: YBVYCONPMRTRLF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.84, ALogP 2.67, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1csc2ccccc12
InChIKey: DBJPIECCCLVZQM-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 304.32, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: IDSCEGKBCISXLQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.89, ALogP 5.65, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1
InChIKey: KKRYYCVRPFEHFU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.56, ALogP 3.85, HBA 5, HBD 2, PSA 104.54, QED 0.52
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1
InChIKey: XPDVQPODLRGWPL-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 270.09, ALogP 1.68, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1
InChIKey: KWNMUPQBYLCJKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.48, ALogP 4.01, HBA 7, HBD 2, PSA 119.76, QED 0.5
Compound (SMILES): O=C(NC1=NN(c2ccccc2)CC1)Nc1ccccc1F
InChIKey: SWBQBMWDVMBARU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.32, ALogP 3.17, HBA 3, HBD 2, PSA 56.73, QED 0.89
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)c2cccnc12
InChIKey: RVCSTPPUBLEYNO-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 372.45, ALogP 3.12, HBA 5, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
InChIKey: WLAKHUIWBDBPTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 2.79, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)cc3)ccc2c1=O
InChIKey: FPELZYMFMZQKAR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.39, ALogP 3.64, HBA 4, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): COc1cccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: BNDWVQFCFNCWQZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.54, ALogP 4.81, HBA 5, HBD 0, PSA 34.17, QED 0.52
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(Br)cc1OCc1ccc(C(=O)O)cc1
InChIKey: NSMBRMFKUKGMDO-ODLFYWEKSA-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 507.34, ALogP 5.28, HBA 5, HBD 2, PSA 108.65, QED 0.32
Compound (SMILES): Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)o1
InChIKey: DVICJWMBBNFJRE-GFCCVEGCSA-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 284.27, ALogP 2.07, HBA 6, HBD 1, PSA 102.39, QED 0.86
Compound (SMILES): COCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: SLVOMSXIJNPHTJ-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 380.47, ALogP 2.06, HBA 6, HBD 1, PSA 96.65, QED 0.5
Compound (SMILES): CCOc1cccc2c1OC(c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)CC21
InChIKey: URSARZODZYMFIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS 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 464.52, ALogP 5.25, HBA 8, HBD 0, PSA 74.89, QED 0.47
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: AIWUHOMYUGXUCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.48, ALogP 2.03, HBA 5, HBD 2, PSA 113.01, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: DVYBVKFTMYYDAH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.38, ALogP 4.96, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: CEAULKPWMOLQAC-MDZDMXLPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.37, ALogP 5.01, HBA 6, HBD 2, PSA 101.05, QED 0.37
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3c(nc2O)CCCC3)n1
InChIKey: GEQSTNCVOFMQPN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11246.96 nM (pChEMBL 4.948999881744385)
Descriptors: MW 438.53, ALogP 4.64, HBA 4, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)ccc1OCCN1CCOCC1
InChIKey: SMEUZDLOVBGCTG-XDJHFCHBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.47, ALogP 2.95, HBA 6, HBD 1, PSA 83.82, QED 0.54
Compound (SMILES): Cc1ccc(-c2sc(C(=O)NN)c(C)c2C#N)cc1
InChIKey: PPMYPMZSKXINOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.35, ALogP 2.51, HBA 4, HBD 2, PSA 78.91, QED 0.5
Compound (SMILES): CC(C)Oc1ccc(CSc2nnc3n(C)c(=O)c4c5c(sc4n23)CCCC5)cc1
InChIKey: ZGLQWDHQFUSVOP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.59, ALogP 4.6, HBA 8, HBD 0, PSA 61.42, QED 0.42
Compound (SMILES): COc1ccc(OC)c(N)c1.Cl
InChIKey: NUBDEJZUYICQKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 153.18, ALogP 1.29, HBA 3, HBD 1, PSA 44.48, QED 0.65
Compound (SMILES): CN(C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)C1CCS(=O)(=O)C1
InChIKey: SJJWVMIAGVCTHM-ZSOIEALJSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 444.99, ALogP 2.19, HBA 6, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4C)CC3)ccc21
InChIKey: CXGGJWPTSKYBDB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.57, ALogP 5.44, HBA 3, HBD 0, PSA 11.41, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BYHSTTLMPTUPMY-VQHVLOKHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.42, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: LBESEAJDCNHUMQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.33, ALogP 2.63, HBA 7, HBD 2, PSA 112.19, QED 0.79
Compound (SMILES): C/C(NCCCN1CCCCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: GLYIZVZQINTVPK-FBMGVBCBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.48, ALogP 2, HBA 5, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): O=C(C1CCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: DSLBAOIUQUYCTE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.33, ALogP 3.06, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): CC(C)C12CCC(C(=O)O)C(C1)C(=O)O2
InChIKey: IXNJPLJCFRKZMH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 1.44, HBA 3, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1
InChIKey: ZARDZAOHVAHQGK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.46, ALogP 4.04, HBA 8, HBD 0, PSA 83.68, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1C
InChIKey: WELGHBZPCGILOK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.51, ALogP 6.05, HBA 5, HBD 1, PSA 65.78, QED 0.48
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc(Br)cc3)c([N+](=O)[O-])c2)o1
InChIKey: VHPGDRQAIWYHCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.17, ALogP 4.51, HBA 6, HBD 0, PSA 91.29, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: ADHDPLULDYOLCZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.48, ALogP 4.35, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): CC(C)OCCCn1c(=O)c2ccccc2n2c(-c3ccccc3F)nnc12
InChIKey: HSJFNWFBFQGGQK-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 380.42, ALogP 3.67, HBA 6, HBD 0, PSA 61.42, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)c(OC)c1
InChIKey: LFKPAZPJPDWTMK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.36, ALogP 3.31, HBA 4, HBD 3, PSA 88.69, QED 0.79
Compound (SMILES): O=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2
InChIKey: ZPHNFGLRMQBLDA-UXBLZVDNSA-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 298.34, ALogP 5.42, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): CCOCCCN=C(S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIKey: WUWHNPFRCNXHHX-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 448.68, ALogP 3.96, HBA 3, HBD 3, PSA 65.96, QED 0.24
Compound (SMILES): Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIKey: HBCZMEBBIJRTOC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 4.15, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(OCc1ccc(F)cc1Cl)c1ccccn1
InChIKey: NHYJOIHUYVBRRZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.67, ALogP 3.23, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1ccccc1)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3ccccc31)O2
InChIKey: STJAMISVAYKLFM-BFGHFXMOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 546.62, ALogP 5.42, HBA 6, HBD 0, PSA 77.84, QED 0.23
Compound (SMILES): O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21
InChIKey: GCORWAMTSXQCDG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.41, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.88
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(C#N)cc3)c2c1C
InChIKey: PAEXSGKKBGYHFB-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 416.53, ALogP 5.58, HBA 6, HBD 1, PSA 78.67, QED 0.44
Compound (SMILES): CC(=O)C(=NNc1ccc2c(c1)OCCO2)C(C)=O
InChIKey: ZEFDDIBCYYDKMT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.26, ALogP 1.4, HBA 6, HBD 1, PSA 76.99, QED 0.5
Compound (SMILES): Cc1ccc(CSc2ncccc2C(=O)O)cc1
InChIKey: QDRJTMPQOBMARA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.33, ALogP 3.38, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: KPOVSNQYIIZRRQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccco1
InChIKey: JJKAQTGFMBYOKS-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 390.4, ALogP 2.14, HBA 7, HBD 2, PSA 110.26, QED 0.57
Compound (SMILES): COc1ccc(C#Cc2ccc3c(=O)c4ccccc4n(C)c3c2)cc1
InChIKey: VZPZORRCSCNFIT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 13949 nM (pChEMBL 4.860000133514404)
Descriptors: MW 339.39, ALogP 4.1, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2nnc(S)n2-c2ccccc2)c2cccc(Cl)c2)cc1
InChIKey: XNPBANVXFHPNFL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.01, ALogP 4.91, HBA 6, HBD 1, PSA 68.09, QED 0.41
Compound (SMILES): Cc1cccc(OCCCCCN2CCOCC2)c1
InChIKey: FUGRMCXXHCFXEH-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 263.38, ALogP 2.88, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCCO3
InChIKey: VPHOHMODWQQWHS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.32, ALogP 2.66, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): COc1ccc(CCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: JHNDYDHNIKYTGK-SJORKVTESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.43, ALogP 2.44, HBA 4, HBD 0, PSA 51.54, QED 0.85
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3ccco3)cc2[N+](=O)[O-])C1
InChIKey: RNUZJGMTKLDMKJ-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 343.38, ALogP 3.35, HBA 5, HBD 1, PSA 88.62, QED 0.66
Compound (SMILES): N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: FBCRTSMEGYAJJH-CKLXWILVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.4, ALogP 3.7, HBA 4, HBD 2, PSA 76.75, QED 0.81
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: FGFAMDYOWOQNRY-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 394.49, ALogP 2.45, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1N
InChIKey: MREFUXQLNNUUNV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.32, ALogP 3.09, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1
InChIKey: IDKIFUIWXQDDQV-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 484.58, ALogP 3.76, HBA 6, HBD 2, PSA 113.62, QED 0.53
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: MRYNKOURVBSVEQ-GDNBJRDFSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.45, ALogP 3.09, HBA 7, HBD 0, PSA 81.5, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3ccc(C)cc3)cn2-c2ccc(C)cc2)cc1
InChIKey: JYULGIHTXPQHOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.57, ALogP 4.88, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)CSc2nncc(=O)n2N)s1
InChIKey: BCUARTQGQCRZOL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 313.37, ALogP -0.5, HBA 10, HBD 2, PSA 128.68, QED 0.56
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCOC1=O
InChIKey: CWRAQABKHLNAPW-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 297.33, ALogP 1.8, HBA 6, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): CCCCc1nc2ccccc2c(NC(=O)CN2CCN(C)CC2)c1CCC.O=C(O)C(=O)O
InChIKey: PBVXSPMXWVWLNK-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 382.55, ALogP 3.72, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: UOGQGPNHRALTMP-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 318.29, ALogP 1.83, HBA 7, HBD 1, PSA 108.52, QED 0.68