lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HRDYWODQYYNECM-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 325.77, ALogP 2.86, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCN(C)CC1
InChIKey: SIOZQNMWDFVKAB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.4, ALogP 1.8, HBA 6, HBD 1, PSA 75.02, QED 0.83
Compound (SMILES): COC(=O)[C@@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-FYCNXDEQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIKey: RTKIGGFPMHPNCV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.57, ALogP 5.31, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): COc1cc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIKey: VDVBWVDRBZPWKZ-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 403.49, ALogP 2.84, HBA 7, HBD 1, PSA 119.09, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccco1
InChIKey: FVSVBRSDCKFYPW-INIZCTEOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.35, ALogP 2.99, HBA 4, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2)c1
InChIKey: ARPGZLMAHVCJEW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.54, ALogP 4.35, HBA 7, HBD 0, PSA 106.53, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: QLSVCVQMKNJUIO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.28, ALogP 2.29, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=NCCc2ccccc2)cc1
InChIKey: ZHQHGRVTIMVHLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.44, ALogP 3.8, HBA 3, HBD 2, PSA 50.69, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccccc1-c1ccccc1
InChIKey: LXYWLVJTJIXDKU-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.32, ALogP 4.88, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: SVCDROLYFGHACU-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 413.5, ALogP 2.8, HBA 7, HBD 0, PSA 90.21, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)NC3CCCC3)c(C)o2)cc1
InChIKey: MJUOPAAJZMSRNG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 344.48, ALogP 4.25, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCCn1nc2cc(C(=O)NCCCCc3ccccc3)ccc2c1OCC
InChIKey: INKSLJKETIBZQE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCCN1CCOCC1)c1cccc(Cl)c1
InChIKey: IFBJQDOMQYFLSA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 25880 nM (pChEMBL 4.590000152587891)
Descriptors: MW 447.95, ALogP 2.83, HBA 7, HBD 2, PSA 96.45, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)c4cccnc4)C3)ccc2c1
InChIKey: IRPHJMUSIJTARJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.44, ALogP 3.98, HBA 4, HBD 0, PSA 59.5, QED 0.65
Compound (SMILES): CCc1ccc2nc(N=C(N)NC(=O)c3ccccc3)nc(C)c2c1
InChIKey: RREIUSCTPHVGQL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.4, ALogP 2.88, HBA 4, HBD 2, PSA 93.26, QED 0.57
Compound (SMILES): COc1ccc(CCNCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC
InChIKey: BVKDXKBUNXEWJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.55, ALogP 2.03, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): O=C(Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1
InChIKey: JOQPYFDFESYXRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.72, ALogP 2.43, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIKey: NIFMWRGSCOJECV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.4, ALogP 4.72, HBA 3, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): CCSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIKey: SEXGZKXXYADBEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.4, ALogP 3.5, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): CC(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ccc(-n4cnnn4)cc3)cc2n1
InChIKey: GSBAENHWRMCBTC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.37, ALogP 3.1, HBA 8, HBD 1, PSA 102.89, QED 0.55
Compound (SMILES): COc1cccc(C(=O)NC2CCN(C(=O)N3CCCCC3)CC2)c1
InChIKey: JAWMEUOUNXYUFE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.44, ALogP 2.5, HBA 3, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCC(=O)N(C)Cc3ccccc3)cc2s1
InChIKey: QXESYHYACBRVLH-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 389.5, ALogP 2.54, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)Cc1ccc(Cl)cc1
InChIKey: BVYLZTRCMPYMEV-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 356.83, ALogP 2.01, HBA 4, HBD 1, PSA 79.62, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)n1
InChIKey: ZZXNWSABDOCEFL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.55, ALogP 1.32, HBA 11, HBD 1, PSA 126.28, QED 0.35
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: JFWFLJKTZMGKNB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1
InChIKey: RYYGQQKVEMFWTE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.32, ALogP 6.5, HBA 3, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): CC12CCC(=O)N1C(C(=O)Nc1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CS2
InChIKey: OXJFABMGSNAUKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 458.01, ALogP 2.91, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1
InChIKey: DEDGQJQWDMPWPO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.48, ALogP 4.48, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: MPEVLPXOFPKVBR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.24, ALogP 1.28, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F
InChIKey: YTOMPAAKXQWAJC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C1CCCC/C1=C/Nc1cccc(C(F)(F)F)c1
InChIKey: YUMDIAZTZPMXTH-KTKRTIGZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.27, ALogP 4.14, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C.Cl
InChIKey: INMBONSHXVMDSX-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 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NC1=NC2CS(=O)(=O)CC2S1
InChIKey: UDJSATOHPPBARG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.6, ALogP 1.43, HBA 9, HBD 1, PSA 107.86, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1
InChIKey: LCPGHQQOSLCWNT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.39, ALogP 1.98, HBA 4, HBD 2, PSA 68.8, QED 0.9
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1cc(Cl)ccc1Cl
InChIKey: ZNXCQDPJVDRPJT-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 376.29, ALogP 4.57, HBA 5, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): O=C(NC(=S)N(CCO)Cc1ccccc1)c1ccc(F)cc1Cl
InChIKey: RKUMKHYYTVHCHA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.85, ALogP 2.99, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): Cc1c(C(=O)NCc2cccs2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: PCIRACWFPKUGSR-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 420.51, ALogP 2.75, HBA 6, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.O=CO
InChIKey: UQXPCBNGWUNLQB-TZQBAMPOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.51, ALogP 1.04, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): c1ccc(SCc2nc(-c3ccccn3)no2)cc1
InChIKey: JGISSZGVGVUYHE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCC(Sc1ccc2nnc(-c3cccnc3)n2n1)C(=O)O
InChIKey: MTOCHBWHLWHWEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.36, ALogP 2.14, HBA 7, HBD 1, PSA 93.27, QED 0.72
Compound (SMILES): COc1cc2nc(S)nc(NCCc3ccc(C)cc3)c2cc1OC
InChIKey: VIORPVHNIUUNAI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.46, ALogP 3.9, HBA 6, HBD 2, PSA 56.27, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: OGACLPBJTYZXRV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.41, ALogP 3.16, HBA 3, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): Cn1cccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZHUIWDNUHXZRFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.35, ALogP 3.01, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): CCCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIKey: HWKFJSRQQSFMRN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.3, ALogP 2.78, HBA 5, HBD 1, PSA 96.04, QED 0.65
Compound (SMILES): CC(=O)c1cc(Cc2csc(C(C)=O)c2)cs1
InChIKey: KYOQOVQXBGMFHY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.37, ALogP 3.81, HBA 4, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: RTDYANZSMVCFJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.36, ALogP 2.45, HBA 6, HBD 2, PSA 102.73, QED 0.43
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COc1ccccc1
InChIKey: NOFGUEHFHRHMKI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.74, ALogP 3.67, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: MQXGDOLOVNTENR-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 313.83, ALogP 4, HBA 4, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CC2c2ccccc2)c1
InChIKey: AWUCUTCJQFHWTG-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 297.35, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: SNOZUIBARSFXME-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 315.4, ALogP 2.7, HBA 5, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)Nc2c(C)cc(C)cc2C)c1
InChIKey: ZWKCJTZWMXNCTM-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 381.5, ALogP 4.54, HBA 5, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: GDFNKQXYRGOQNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.63, ALogP 8.74, HBA 1, HBD 0, PSA 20.31, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc1
InChIKey: ANWMXLQMBRINAP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.42, ALogP 3.97, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccs1
InChIKey: DMYFXHMKYHDADZ-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 333.37, ALogP 2.75, HBA 6, HBD 1, PSA 84.71, QED 0.69
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1
InChIKey: PNNPDXTXHQHWMF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 3.68, HBA 7, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: MOTRBJGXZJOJNE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.94, ALogP 3.51, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIKey: WESMCYOHVNPZNE-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 57031 nM (pChEMBL 4.239999771118164)
Descriptors: MW 445.39, ALogP 3.65, HBA 6, HBD 2, PSA 146.92, QED 0.35
Compound (SMILES): CC(CCc1ccc(O)cc1)NCc1ccc(Br)cc1
InChIKey: VENRHWCVGMCFJY-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.26, ALogP 4.27, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: ZSSMKULOPVHPSY-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 366.51, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(C)C1Nc2ccc(S(N)(=O)=O)cc2C2C=CCC21
InChIKey: QAPGNKVYTHSMMC-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 30429 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.4, ALogP 2.44, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: WDRCVSJEVWHPTC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.43, ALogP 2.16, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1
InChIKey: PAXGBSJCQFOZJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.35, ALogP 4.92, HBA 5, HBD 0, PSA 62.71, QED 0.62
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIKey: SUMJYAWXLJCIRO-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 485.01, ALogP 4.44, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): COC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIKey: HOASVHNOMWROBL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 388.47, ALogP 2.42, HBA 7, HBD 0, PSA 106.82, QED 0.32
Compound (SMILES): CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)o1
InChIKey: UUFDCKGRYDTCML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.26, ALogP 4.59, HBA 3, HBD 3, PSA 83.37, QED 0.4
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCN(c2ccccc2)CC1
InChIKey: QGRNJVWZWISFHJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.5, ALogP 3.22, HBA 5, HBD 0, PSA 70.83, QED 0.65
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: ZXJLEJXGLNEYOY-AWEZNQCLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.57, ALogP 2.29, HBA 7, HBD 4, PSA 151.51, QED 0.3
Compound (SMILES): CN(CCc1ccccn1)C(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: OEVFHCBWTWXHNG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 0, PSA 72.12, QED 0.54
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: BVBBOFCYNZVHHJ-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 378.38, ALogP 2.75, HBA 6, HBD 1, PSA 86.75, QED 0.69
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3nc(C)sc3c2)c1
InChIKey: HLOPKTPDNWPIOU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.39, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ccc2c(C)c(CC(=O)NCc3ccc(C)cc3)c(=O)oc2c1OC
InChIKey: CNYBJAISQIINHR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.43, ALogP 3.29, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1
InChIKey: GRMIZHROGGMYOC-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 340.38, ALogP 3.68, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC2CCCO2)c(C)c1
InChIKey: TWJGHWCCLJOTRA-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 465.62, ALogP 1.96, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2ocnc2c1
InChIKey: BQYSBHUSUMHEFZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 253.26, ALogP 3.47, HBA 3, HBD 2, PSA 67.16, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2)CC1
InChIKey: PGCANZYGJZGNEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.29, ALogP 3.91, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1cc(N/C=C/C(=O)c2ccc(Br)cc2)no1
InChIKey: AMLKVXPTAPYDSE-VOTSOKGWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.15, ALogP 3.55, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCCCO
InChIKey: LDAQKTBIKAFQCC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 529.62, ALogP 3.24, HBA 8, HBD 2, PSA 117.42, QED 0.17
Compound (SMILES): CC12COC3(C(=O)Nc4ccc(F)cc4)CC1CCC32C
InChIKey: SQNZANSNJAYHLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.35, ALogP 3.36, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cn1c(C(=O)NCCN2CCc3ccccc3C2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: GHOJCTRMIBDVJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.51, ALogP 2.82, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
InChIKey: GUGVRISZQQESDY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.49, ALogP 2.14, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): CN1CCN(Cc2cn3cccnc3n2)CC1
InChIKey: YBVYKVJHNPGDHV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.3, ALogP 0.48, HBA 5, HBD 0, PSA 36.67, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc2c1
InChIKey: JVQVEQFAICMWQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.37, ALogP 3.65, HBA 5, HBD 2, PSA 100.92, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: NVWDETXREXFKEC-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 392.45, ALogP 2.42, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3cccc(C)n3)cc2c1
InChIKey: OABFTKPNJBYGAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.32, ALogP 3.13, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1
InChIKey: NEOLADYUKODPSO-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 369.45, ALogP 2.85, HBA 7, HBD 1, PSA 81.93, QED 0.62
Compound (SMILES): c1ccc2[nH]c(SN3CCOCC3)nc2c1
InChIKey: GJTNIQIZAQUOJI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 235.31, ALogP 1.9, HBA 4, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: GVPGVDUUNVVLND-JXMROGBWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.47, ALogP 4.79, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)cc3)c(=O)n12
InChIKey: KWBQMLWFCUTFAN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.8, ALogP 3.02, HBA 6, HBD 0, PSA 56.37, QED 0.53
Compound (SMILES): S=C(NCCSCc1ccccc1Cl)Nc1ccccc1
InChIKey: ZYVNVSXHLQNSKF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.91, ALogP 4.56, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: PMKJCWPVPMLWSE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.34, ALogP 1.58, HBA 4, HBD 3, PSA 82.7, QED 0.71