lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(Cl)s3)o2)CC1
InChIKey: XQMOSEAOGXDKDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 416.91, ALogP 2.84, HBA 8, HBD 0, PSA 88.77, QED 0.69
Compound (SMILES): CC12CC(c3ccccc3O1)C(C(=O)OCc1ccccc1)C(=O)N2
InChIKey: YHYHVZQHVCYBSF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 2.76, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Nc1nc2ccccc2cc1-c1cccs1
InChIKey: NSJCXNVBYSIOOC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Cc1cc(C)c(C(=O)C(C)OC(=O)c2ccc(Cl)nc2)cc1C
InChIKey: OEEYENBZJIYOBB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.8, ALogP 4.09, HBA 4, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TUPJAZCSHKXOED-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.84, ALogP 1.88, HBA 4, HBD 0, PSA 70.58, QED 0.83
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)C1CC1
InChIKey: YQHFILIMYAOWGH-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 235.27, ALogP 2.15, HBA 5, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1
InChIKey: VJQJETJLPFFDBW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.53, ALogP 2.1, HBA 6, HBD 2, PSA 108.72, QED 0.48
Compound (SMILES): CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO
InChIKey: WCGKQZSRGMYXIA-JTAQYXEDSA-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 449.47, ALogP 5.09, HBA 4, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIKey: SDCYVRHHNHAUCL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.48, ALogP 2.33, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1
InChIKey: YSGXXYJFHRXIBR-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69467 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 309.33, ALogP 3.41, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)CSc1nc(N)cc(O)n1)C2
InChIKey: IUIQTJUIJMODHN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.45, ALogP 2.61, HBA 7, HBD 2, PSA 98.33, QED 0.49
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1cccc(C(F)(F)F)c1
InChIKey: YLTSPFWGOFPTFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.29, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccnc2)cc1
InChIKey: ZQJOQHYKXPKRPO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.5, ALogP 2.73, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1
InChIKey: DYLOCWDUJHAGHB-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 489.57, ALogP 4.05, HBA 6, HBD 1, PSA 89.99, QED 0.41
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(C)cc3)CC2)cc1
InChIKey: FACQYZACMQODEO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.43, ALogP 3.49, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CN(Cc1nccn1C)C(=O)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: OUBWPBJRVATCAG-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 377.4, ALogP 2.81, HBA 7, HBD 0, PSA 86.28, QED 0.51
Compound (SMILES): O=C(Nc1nc(O)c2c(n1)CCCC2)C1CC1
InChIKey: NFSOIOKNJWDWBC-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 233.27, ALogP 1.41, HBA 4, HBD 2, PSA 75.11, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1
InChIKey: HCIQCPISOUEFQN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.39, ALogP 2.74, HBA 6, HBD 2, PSA 102.32, QED 0.68
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Br)c2)cc1
InChIKey: RFFJGOJEJUPZMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.29, ALogP 3.83, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1
InChIKey: FBFIPXNHAUQFMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.55, ALogP 3.1, HBA 6, HBD 0, PSA 88.62, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: ZAHQFNPENKOCMC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 282.37, ALogP 1.68, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)NCC1CCCO1
InChIKey: YFARIZPLDNVMNO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.43, ALogP 3.49, HBA 5, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NC(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: UANFAVUKWWTYKV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.44, ALogP 2.72, HBA 4, HBD 2, PSA 95.58, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Oc2nc(NC(C)C)nc(SC)n2)cc1
InChIKey: FDXQXSCHIZXDIE-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 334.4, ALogP 2.99, HBA 8, HBD 1, PSA 86.23, QED 0.64
Compound (SMILES): O=C(CCc1nnc(O)nc1O)N1CCOCC1
InChIKey: VZLJDADYRYXADN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.25, ALogP -0.93, HBA 7, HBD 2, PSA 108.67, QED 0.72
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: YRKQSFXGLDAPGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.45, ALogP 3.3, HBA 6, HBD 1, PSA 78.15, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)C1
InChIKey: AXCMWKYXNMGJLB-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 391.49, ALogP 2.23, HBA 5, HBD 0, PSA 88.59, QED 0.73
Compound (SMILES): CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21
InChIKey: GZHRDVFMEBQOLH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1C
InChIKey: RRWAZOGBVAKLEE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.37, ALogP 2.33, HBA 6, HBD 1, PSA 93.93, QED 0.9
Compound (SMILES): CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCC2
InChIKey: KOKJHNLVAHSLKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.56, ALogP 4.38, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CSc2nnnn2C)c(OC)c1
InChIKey: RPLGSQUFRRQMNA-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 294.34, ALogP 1.2, HBA 8, HBD 0, PSA 79.13, QED 0.58
Compound (SMILES): O=C(NCCOc1ccccc1)c1nc[nH]n1
InChIKey: ZINLFCBRSAHZFK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 232.24, ALogP 0.61, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): CC(C)OCC(O)CSc1ccccn1
InChIKey: LBSSOCLMOSAKIJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 227.33, ALogP 1.96, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): COC(CNC(=O)c1cnn2c(C)c(Cc3ccccc3)c(C)nc12)OC
InChIKey: AXWMSZSLTAYPIS-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 368.44, ALogP 2.29, HBA 6, HBD 1, PSA 77.75, QED 0.65
Compound (SMILES): CCCCOCCCNS(=O)(=O)c1ccccc1
InChIKey: XNMNIXSSQPDOKG-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 271.38, ALogP 2.17, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): Cl.c1ccc(Cn2nnnc2C(c2cccs2)N2CCc3ccccc3C2)cc1
InChIKey: XAAMSZBEHLPMPA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 3.93, HBA 6, HBD 0, PSA 46.84, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1
InChIKey: SBEYSIJPNYXBAR-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 420.54, ALogP 3.27, HBA 6, HBD 0, PSA 66.4, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1
InChIKey: BEJLDXPVCCMHDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.52, ALogP 4.31, HBA 4, HBD 3, PSA 104.37, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: SVPVHLRTPFJUHP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 425.53, ALogP 0.72, HBA 5, HBD 0, PSA 87.23, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1NCc1ccccc1
InChIKey: OULOTGUILQWKBM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.31, ALogP 2.51, HBA 4, HBD 2, PSA 67.01, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: MKSUYNQRSDJFFK-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 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2csc(NCc3ccccc3)n2)s1
InChIKey: NNJQVTFINZWWKM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.44, ALogP 4.5, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1
InChIKey: JYCKMCBXJUPXNX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.33, ALogP 3.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: AZXLQAJKHVDNDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.35, ALogP 2.86, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1
InChIKey: UWOSXGQISJAREN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 459.53, ALogP 4.43, HBA 7, HBD 2, PSA 97.97, QED 0.33
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2cc(OC)cc(OC)c2)nc1N
InChIKey: CZNPSVSZGZCIKI-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 392.44, ALogP 1.98, HBA 9, HBD 2, PSA 125.66, QED 0.39
Compound (SMILES): CCOC(=O)n1c(=O)n(C)c2ccc(Cl)cc21
InChIKey: JRKIASFRFMNFMC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 254.67, ALogP 2, HBA 5, HBD 0, PSA 53.23, QED 0.78
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccc(Br)cc1
InChIKey: MZTDUHYESAJYHN-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 335.16, ALogP 2.23, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(C)ccc2C)cc1
InChIKey: WXBXRUPJOWGUKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.35, ALogP 2.35, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): O=C(O)c1ccc(O)c(N2C(=O)Nc3ccccc3N2O)c1
InChIKey: MLWXMBUSYSRCCT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.26, ALogP 2.25, HBA 5, HBD 4, PSA 113.34, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccc(C)o2)c1C
InChIKey: DCNVTVDGZBNHNZ-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 443.5, ALogP 2.85, HBA 7, HBD 2, PSA 116.08, QED 0.48
Compound (SMILES): CCCOc1ccccc1/C=C1\SC(N2CCCCC2)=NC1=O
InChIKey: BNHDPYYOSDNRBF-SSZFMOIBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.45, ALogP 3.93, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): Cc1ccc2c([N+](=O)[O-])cccc2n1
InChIKey: XJHADKRGUJCHOO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 188.19, ALogP 2.45, HBA 3, HBD 0, PSA 56.03, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1
InChIKey: ZKPYSZINGAYBRR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10800 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 427.46, ALogP 3.15, HBA 7, HBD 1, PSA 111.01, QED 0.43
Compound (SMILES): Nc1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: PPUHHAUWKRGWDU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 3.07, HBA 3, HBD 2, PSA 68.01, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: VRUPBUVZLPMGLT-XBXARRHUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.39, ALogP 4.35, HBA 4, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)Nc1nc2ccccc2[nH]1
InChIKey: MPBKSISDPKDPER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.42, ALogP 4.45, HBA 3, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(F)cccc1F.O=C(O)C(=O)O
InChIKey: WNXFGVZJCRWIFA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.43, ALogP 3.2, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)c1
InChIKey: ZPIGNPRACDNTMC-FNORWQNLSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.19, ALogP 3.72, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CC(C)c1ccc(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1
InChIKey: AJSCWYGPGGESPI-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 349.39, ALogP 4.56, HBA 5, HBD 1, PSA 60.28, QED 0.86
Compound (SMILES): C#CCOC(=O)c1ccccc1C(=O)N(CC)CC
InChIKey: CQAKKCMGIBYDKI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.3, ALogP 1.96, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Clc1ccc(-c2nnsc2SCc2ccccc2)cc1
InChIKey: AKOLVTAMCWOGHR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: HTJWLEGCECXGSQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.33, ALogP 3.19, HBA 5, HBD 4, PSA 128.87, QED 0.51
Compound (SMILES): CCOC(=O)n1c(SCC(N)=O)nc2ccccc21
InChIKey: WDRGLUQNHPFXCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 279.32, ALogP 1.62, HBA 6, HBD 1, PSA 87.21, QED 0.86
Compound (SMILES): Fc1cc(Cl)ccc1N=C(S)NCCN1CCOCC1
InChIKey: YYLUQKSYMSAENG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.82, ALogP 2.32, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2F)on1)N1C[C@H]2CC[C@H]1C2
InChIKey: SIUHJBMIPQVZGB-JQWIXIFHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.32, ALogP 3.16, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C(=O)OC)C(=O)N1
InChIKey: GHOGZMABNBYCRE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.42, ALogP 1.34, HBA 8, HBD 1, PSA 114.72, QED 0.57
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)c1C
InChIKey: IJYFUFMFHILFTE-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 393.49, ALogP 4.36, HBA 6, HBD 0, PSA 66.12, QED 0.44
Compound (SMILES): C=CCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: HSHVTKVVHVMJSJ-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 275.31, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.73
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: QOOHIUQBSHRKNT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.34, ALogP 3.46, HBA 3, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIKey: JDJRJWBRTDACII-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.27, ALogP 1.06, HBA 7, HBD 1, PSA 91.16, QED 0.9
Compound (SMILES): N#CC1=C(N)NC(SCc2ccc(F)cc2)=C(C#N)C12CCCCC2
InChIKey: JJMCWTNJJONPRD-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.45, ALogP 4.04, HBA 5, HBD 2, PSA 85.63, QED 0.86
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2
InChIKey: JPBMOXZZZJGDSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.33, ALogP 3.51, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): Nc1nc(-c2ccc(C(=O)O)cc2)cs1
InChIKey: DGZPYJBDYGAEBE-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 220.25, ALogP 2.09, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): Cc1ccc(SCC(=O)c2cc(C)c(OC(=S)N(C)C)c(C)c2)cc1
InChIKey: AHQVFZJRJUXVIC-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 373.54, ALogP 4.81, HBA 4, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): Cc1n[nH]c2c1C(c1cccc(O)c1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: LLKQEBREARMLHO-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 323.4, ALogP 4.27, HBA 4, HBD 3, PSA 81.5, QED 0.73
Compound (SMILES): C=C(C)CSc1nc2cc(Br)c(C)[nH]c-2n1
InChIKey: NLAHYMGQRZQKQK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.21, ALogP 3.65, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)N(C)c1ccccc1
InChIKey: CQSTUQBSUVBJIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.28, ALogP 2.87, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): COc1ccc(/C=C/C(O)=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1OC
InChIKey: FVVJWYSZZNNKCQ-HHYHAGCXSA-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 459.51, ALogP 3.63, HBA 9, HBD 1, PSA 105.66, QED 0.32
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Cl)cc1
InChIKey: FKQIRCPLQHRCIX-STZFKDTASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.88, ALogP 4.92, HBA 5, HBD 0, PSA 74.28, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nnc(N=C(S)Nc3ccccc3)s2)c1
InChIKey: FFCQBANGSZWTMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.5, ALogP 3.84, HBA 7, HBD 3, PSA 97.73, QED 0.32
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIKey: YULXOLBQMJTMLE-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 443.36, ALogP 5.77, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): Clc1ccc(-c2ccnc(-n3cccc3)n2)s1
InChIKey: FVCAAUADNSOSIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.74, ALogP 3.65, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1c2c(nc3ccccc13)CCC2
InChIKey: NCWFYERZCOEEFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.52, ALogP 3, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C3)C2
InChIKey: ZHGZBTLLWHQADW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.5, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cc2ccc(F)cc2)cc1
InChIKey: GSOOGOWXQXZLNZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 577.66, ALogP 2.68, HBA 7, HBD 1, PSA 122.32, QED 0.39
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1
InChIKey: ODWZREZSCPWQLR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.29, ALogP 3.06, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1Nc1ccc(F)cc1
InChIKey: MXKAGYIHAJSITD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.33, ALogP 4.09, HBA 3, HBD 2, PSA 54.27, QED 0.75