lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: UTWLNMRFFSMRAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.5, ALogP -0.27, HBA 9, HBD 1, PSA 88.53, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(F)cc1)N1CCC(N2CCCC2)CC1
InChIKey: DHVLZKKGYJWDDP-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 312.41, ALogP 2.07, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CC(C)OC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: ANOKHTFTTFPJTN-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 283.33, ALogP 3.5, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C(=O)Nc1ncccn1)(c1ccccc1)c1ccccc1
InChIKey: MNSBLPUPWXUIAR-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 303.37, ALogP 3.42, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC(c1cccs1)N(C(=O)Nc1ccccc1)C1CCCCC1
InChIKey: YHKJLFGUPXQEPJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.48, ALogP 5.68, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)C2C3C(=O)N(Cc4ccc(Cl)cc4)C(C(=O)NCc4ccccc4)C34C=CC2(C)O4)no1
InChIKey: BDPSMZMWKWGMJM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 547.01, ALogP 3.63, HBA 6, HBD 2, PSA 113.77, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c(OC)c1
InChIKey: UOCKBGJGPMWDJC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.61, ALogP 2.2, HBA 9, HBD 1, PSA 94.92, QED 0.42
Compound (SMILES): C/C(=C\c1ccc(Cl)cc1)C(C)(C)C(=O)O
InChIKey: ZUJSAJQUBXASPX-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.71, ALogP 3.85, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): N#Cc1ccccc1NC(=O)C1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N
InChIKey: ZRQJRXUUAULCPD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.58, ALogP 5.72, HBA 7, HBD 3, PSA 101.66, QED 0.35
Compound (SMILES): CCc1c(O)n(-c2ccccc2F)c(SCC(N)=O)nc1=O
InChIKey: NNJOYBCTRDLMFY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 1.22, HBA 6, HBD 2, PSA 98.21, QED 0.64
Compound (SMILES): CCOc1nc(C)ccc1-c1noc(-c2ccccc2OC)n1
InChIKey: KHQRPUXFBUIVRP-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 311.34, ALogP 3.51, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)C3c3ccc(C(C)C)cc3)ccc2O1
InChIKey: HXMIIGDBNXUJSX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 504.63, ALogP 4.43, HBA 6, HBD 1, PSA 79.31, QED 0.54
Compound (SMILES): Nc1cc(O)nc(SCCSc2ccc(F)cc2)n1
InChIKey: WGWISOKXPSBNRO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.38, ALogP 2.79, HBA 6, HBD 2, PSA 72.03, QED 0.5
Compound (SMILES): CCCc1ccc(OCC(O)CN2CCCC2)cc1.Cl
InChIKey: UEGLUOWVFDNTAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.38, ALogP 2.47, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2Cl)n2nc(C)nc2n1
InChIKey: JQNCTCOXRFMHGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.72, ALogP 3.28, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1C
InChIKey: SMUAVHAEQXSMHP-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 350.45, ALogP 3.89, HBA 5, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): CCCOc1ccc(Cc2c(Cl)nc(SC)nc2NC)cc1
InChIKey: VZVVGSPVQJPWGL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.88, ALogP 4.27, HBA 5, HBD 1, PSA 47.04, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Br)cc2)n1
InChIKey: MVTNVUJRJAIXDU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 306.16, ALogP 3.8, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIKey: SJFHIAZUHQBCLD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.31, ALogP 4.83, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)N1CCCc2ccccc21
InChIKey: DRHBEDSINQRHRV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 509.61, ALogP 5.72, HBA 7, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CN1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1
InChIKey: AIPWYRSSDJJKLG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.4, ALogP 1.97, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIKey: UHKZCKCCTTVGIP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.45, ALogP 2.65, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: KMBJBNLUHJNGLD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.93, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): Oc1ccc(-c2c(C3=CCCCC3)sc3ccccc23)cc1
InChIKey: QFDIQWXGAMPCIP-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 306.43, ALogP 6.23, HBA 2, HBD 1, PSA 20.23, QED 0.59
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: BXSNTHYKJRHESD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 442.91, ALogP 4.28, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: ZITLBQKYAQGDKK-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 343.41, ALogP 2.84, HBA 4, HBD 2, PSA 87.63, QED 0.9
Compound (SMILES): Cc1c(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)cnn1C
InChIKey: IUXHWXRWZOTHRS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 362.52, ALogP 4.89, HBA 3, HBD 1, PSA 36.85, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIKey: TWFZHTHMHDVZLD-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 465.6, ALogP 5.25, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): CCC(C)NC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3
InChIKey: LLEYTMCHSAVWTC-ODYDGNKYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.55, ALogP 3.43, HBA 7, HBD 1, PSA 92.32, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)cc1Cl
InChIKey: QHYOBHJBIICHCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.96, ALogP 4.83, HBA 5, HBD 1, PSA 88.85, QED 0.59
Compound (SMILES): COCCN(C(S)=Nc1cc(C)cc(C)c1)C(C)c1ccco1
InChIKey: LUMWIKURSWMBBN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.47, ALogP 4.52, HBA 3, HBD 1, PSA 37.97, QED 0.48
Compound (SMILES): Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2ncnc2n1
InChIKey: QNPRRLGZANHGKP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.49, ALogP 3.34, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CC(C)N1CCC(N2CCN(CC#Cc3ccccc3)CC2CCO)CC1
InChIKey: VTBUZSCBFDQFAL-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 369.55, ALogP 2.28, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: BMDQOJJSRBOOAV-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 429.58, ALogP 1.62, HBA 5, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1c(C)oc2ncn(C)c(=O)c12
InChIKey: HBXPDYLXPXRLRC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.32, ALogP 1.87, HBA 7, HBD 1, PSA 103.43, QED 0.73
Compound (SMILES): COc1ccccc1N1CC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O
InChIKey: IIQYNOKLFGJSHG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 459.52, ALogP 1.71, HBA 6, HBD 1, PSA 105.25, QED 0.71
Compound (SMILES): CCCN1C2CCCC1CC(NC(=O)c1cccc(OC)c1)C2
InChIKey: WVYMGYFXCGMDSU-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 316.44, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N(C)C)o2)cc1
InChIKey: GURGIAHFVKHWTL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.45, ALogP 3.86, HBA 5, HBD 0, PSA 63.41, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIKey: ZCYWBSLSRMSRPJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.32, ALogP 1.31, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: IPCCRBGRDOMWQS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.48, ALogP 0.34, HBA 7, HBD 1, PSA 119.24, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: HYRWXKCKKSCIHA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 520.41, ALogP 4.66, HBA 5, HBD 3, PSA 117.36, QED 0.39
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: BVWAJFVQMYYHPL-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.39, ALogP 1.84, HBA 6, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2cc(F)ccc21)N1CCN(c2ccccc2)CC1
InChIKey: YLBIOUMTLOIUTQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.53, ALogP 4.86, HBA 4, HBD 0, PSA 28.48, QED 0.47
Compound (SMILES): CCC(=O)NC(N=C(S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIKey: FHQZNPSCHRBBFD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.77, ALogP 2.25, HBA 4, HBD 4, PSA 113.65, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NCC(=O)OCC(=O)c2ccccc2)c1
InChIKey: BGDXCDLYEBOMHP-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 327.34, ALogP 1.85, HBA 5, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2cccc(Br)c2)n1
InChIKey: QFSPHDSDHYHDMR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 439.27, ALogP 4.18, HBA 5, HBD 2, PSA 108.01, QED 0.6
Compound (SMILES): COC(=O)c1cc(C)cc(=O)o1
InChIKey: SPRJFRZJUCOGBC-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 168.15, ALogP 0.73, HBA 4, HBD 0, PSA 56.51, QED 0.58
Compound (SMILES): COC(=O)Nc1cc(C)nc2ccccc12
InChIKey: BJJKMYVRZFCFFT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 216.24, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)N1CCOCC1
InChIKey: LBOUXWAEYDXITO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.28, ALogP 4.32, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: GZRPSXXTRRXBHO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.4, ALogP 2.07, HBA 5, HBD 3, PSA 100.43, QED 0.55
Compound (SMILES): CC(C)n1cnc2cc(NCc3nc4ccccc4n3C)ccc21
InChIKey: DOSQEJNUTUMEIL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.41, ALogP 4.12, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: AOYYXSSHGSXBAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.35, ALogP 1.66, HBA 6, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): COc1ccc2c(c1)N(C(=O)CSc1n[nH]c(C)n1)C(C)(C)C=C2C
InChIKey: WNRQBKUAPQGMTR-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 358.47, ALogP 3.44, HBA 5, HBD 1, PSA 71.11, QED 0.85
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCCCCC3)C2=O)cc1
InChIKey: YKXGRJHALOKGID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.8, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: JHXAQQSRWIEIMW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.45, ALogP 2.57, HBA 6, HBD 1, PSA 63.27, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: WWECLTPARUPPMS-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 489.59, ALogP 2.81, HBA 6, HBD 0, PSA 96.46, QED 0.59
Compound (SMILES): CCCc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2
InChIKey: QJOIOHIELFOAGM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.36, ALogP 2.89, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl
InChIKey: VWSMSCNGEPAHSW-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 319.74, ALogP 3.69, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): O=C(NC1CCCC1)c1ccccc1OCc1ccccc1
InChIKey: GCJYJXGHFYDHPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 3.94, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccccc1N=C(S)NCc1ccc2c(c1)OCO2
InChIKey: HJSKHLNCDVQKAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 3.13, HBA 4, HBD 2, PSA 52.08, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(Cl)cc1Cl
InChIKey: WHRHSPJKHGPVCS-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 322.19, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)ccc1OC(C)C
InChIKey: GNJHFYUHUFEDSD-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 4.73, HBA 4, HBD 1, PSA 70.93, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: BLVYYAVHCIXTEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.32, ALogP 2.18, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCCNC(=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FFGDOUYQNVCFMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.35, ALogP 3.04, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DPRPBCFTPBXFRT-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 449.55, ALogP 3.69, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(C)cc1C
InChIKey: UOBVKGSGJOYEBR-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 363.44, ALogP 2.91, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): COc1ccc(OC)c(-c2noc(N3CCN(c4cccc(C)c4C)CC3)n2)c1
InChIKey: ABSGFEFGEOUROA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.48, ALogP 3.7, HBA 7, HBD 0, PSA 63.86, QED 0.65
Compound (SMILES): O=C(COc1ccccc1)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: PITCOCUNSYLIFC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.47, ALogP 4.17, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1
InChIKey: DTVLQHDDWZXUBG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.38, ALogP 3.03, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)c(OC)c1
InChIKey: DPVVYPQIIZSSEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.44, ALogP 2.79, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1CSc1ccccn1
InChIKey: ACKFVLRYTHEWLT-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 405.48, ALogP 3.63, HBA 7, HBD 2, PSA 109.84, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccc(F)cc1
InChIKey: XXPRKSPIJVHXJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 3.47, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: SZUIVDDTEKRZIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.46, ALogP 4.62, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N
InChIKey: BOJTYVQFSDEEIX-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.35, ALogP 1.57, HBA 6, HBD 2, PSA 106.66, QED 0.43
Compound (SMILES): CSc1ccc(CNC(=O)Cn2c(-c3cccs3)cc3cc(F)ccc32)cc1
InChIKey: WMDCJXCXLNDNIZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.54, ALogP 5.55, HBA 4, HBD 1, PSA 34.03, QED 0.42
Compound (SMILES): COc1ccccc1/C=C/c1nc(S(=O)(=O)c2ccccc2)c(N2CCC(C(N)=O)CC2)o1
InChIKey: PYVVPKUMSNDUGK-VAWYXSNFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.55, ALogP 3.39, HBA 7, HBD 1, PSA 115.73, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)C#Cc2ccccc2)cc1
InChIKey: LDVRUGKDDZWJJO-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 251.28, ALogP 2.69, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cccc(Br)c1
InChIKey: YCFJQVBWLYIRBN-FAJYDZGRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 547.37, ALogP 3.97, HBA 8, HBD 0, PSA 108.17, QED 0.24
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CC(c2ccccc2O)=NO1
InChIKey: GKTXSCBZJGVXRR-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 326.31, ALogP 2.25, HBA 6, HBD 2, PSA 89.38, QED 0.9
Compound (SMILES): Cc1ccc2c(CN(C)Cc3ccc(Cl)cc3Cl)cc(=O)oc2c1
InChIKey: POSCGQCPAOIWGI-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 362.26, ALogP 5.04, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCN(Cc5ccccc5)CC4)sc3nc12
InChIKey: FCAXCMJOGNILHA-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 418.52, ALogP 3.18, HBA 6, HBD 0, PSA 57.92, QED 0.51
Compound (SMILES): COC(=O)c1cccc(NC(S)=NCc2ccc(Cl)cc2)c1
InChIKey: UNNFNWSTRWFXGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.83, ALogP 4.02, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(F)cc1)C(=O)CO2
InChIKey: LCSFAQPOCSFRMQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.48, ALogP 2.22, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccc(F)cc1
InChIKey: FSCMZNAQWXOIND-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.46, ALogP 1.83, HBA 6, HBD 1, PSA 101.62, QED 0.64
Compound (SMILES): O=C(/C=C/Nc1ccccc1Br)c1ccccn1
InChIKey: VJCVLWYPAHRUPD-CSKARUKUSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.16, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1
InChIKey: ISKOXMXLHGOQGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.43, ALogP 3.4, HBA 5, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): CCOc1ncccc1C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: QYTFHLXNYCVHNJ-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 446.51, ALogP 2.42, HBA 7, HBD 3, PSA 126.49, QED 0.48
Compound (SMILES): CCOc1ccccc1CNC(=O)CCCc1cn(C)c2ccccc12
InChIKey: VFRUODQYVSDEAC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.46, ALogP 4.22, HBA 3, HBD 1, PSA 43.26, QED 0.66