lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(Sc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)C(=O)Nc1cccc(OC)c1
InChIKey: RWASAWMTBPTLTO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.54, ALogP 4.28, HBA 9, HBD 1, PSA 104.82, QED 0.29
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: SMWXAGLOILJZBJ-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 339.4, ALogP 1.94, HBA 5, HBD 1, PSA 65.26, QED 0.79
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1C1CCCCC1C
InChIKey: YIAGQNDSYSGBPC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.52, ALogP 4.99, HBA 7, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIKey: DPVAXUOLVJNSFZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.36, ALogP 3.01, HBA 7, HBD 1, PSA 91.68, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCCn2nc(C)cc2C)cc1OC1CCN(C(C)=O)CC1
InChIKey: IRAKXUIOSBZEPL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 414.51, ALogP 2.33, HBA 6, HBD 1, PSA 85.69, QED 0.75
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)NCc1cccs1
InChIKey: JXKJVXKCNIVTNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 2.18, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1C
InChIKey: ITMXEBHWQZRJHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 2.62, HBA 5, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): O=C(NC1CCSc2ccccc21)c1ccccc1Cl
InChIKey: UDBCRVGFTYBTQA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.81, ALogP 4.31, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(Cl)cc1Cl
InChIKey: FAXHQRQOBHCUOL-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 356.21, ALogP 3.14, HBA 5, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCC(C(N)=O)CC3)n2CCSc2nc3ccccc3s2)n(C)c1=O
InChIKey: JFHAOORXBRTLLP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.62, ALogP 1.54, HBA 11, HBD 1, PSA 121.04, QED 0.4
Compound (SMILES): CC(NC(=O)Nc1nnc(C(F)(F)F)s1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: BSEUKVYDAJDHRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.37, ALogP 1.83, HBA 6, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN(C)C2CCN(C)CC2)c1
InChIKey: PASRFKUBAKATBD-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 479.05, ALogP 3.52, HBA 5, HBD 1, PSA 72.96, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(Br)c(C)cc12
InChIKey: VWPZQMBEIQDTMV-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 310.19, ALogP 3.73, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc2ccccc12
InChIKey: VJVRYOOYEZERJD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.37, ALogP 2.75, HBA 5, HBD 1, PSA 83.41, QED 0.68
Compound (SMILES): COc1ccc(OCC(=O)Nn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)cc1
InChIKey: DZQMAGNTXHFFGV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.45, ALogP 3.23, HBA 7, HBD 1, PSA 91.68, QED 0.48
Compound (SMILES): O=C(CCSCCC(=O)N1CCCC1)N1CCCC1
InChIKey: ZFTYQCACVIHXJZ-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 284.42, ALogP 1.74, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: JKNVCZLTLMFLCU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.53, ALogP 3.42, HBA 3, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1F)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: XRKYDMHUKTYRLR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.43, ALogP 4.58, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCc3c(F)cccc3Cl)o2)c1
InChIKey: OFMOFULREKAFDM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.83, ALogP 4.84, HBA 6, HBD 0, PSA 57.38, QED 0.57
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: CBQTWWXTCUHMKC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 2.54, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCn1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cn1
InChIKey: WJHVGTAEQMILSF-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 381.46, ALogP 3.67, HBA 5, HBD 1, PSA 64.74, QED 0.75
Compound (SMILES): Cc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1
InChIKey: QBFHLENTAQLOLA-ZHACJKMWSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5979 nM (pChEMBL 5.21999979019165)
Descriptors: MW 306.37, ALogP 4.06, HBA 4, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: GMNRCLYLNQMYQD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.35, ALogP 3.68, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIKey: HDNNRQLNHYRTLN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 3.26, HBA 6, HBD 1, PSA 82.43, QED 0.77
Compound (SMILES): COc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1
InChIKey: WEQLIYOSLCAPIT-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 314.34, ALogP 1.96, HBA 4, HBD 1, PSA 71.78, QED 0.92
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIKey: NNBAALUKDRACBW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.41, ALogP 2.58, HBA 8, HBD 1, PSA 125.47, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)C(C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FRBPYDCAWXEQAR-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 404.49, ALogP 2.54, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CC(c4ccc(N(C)C)cc4)=NO3)ccc12
InChIKey: JQEUCPJVXCGZKL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 3.74, HBA 6, HBD 0, PSA 64.27, QED 0.63
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIKey: WXWAEKGUDCKITB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.4, ALogP 2.09, HBA 4, HBD 1, PSA 91.75, QED 0.84
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2cc[nH]n2)cc1OC
InChIKey: FYRGKDCCZKFLCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.58, ALogP 3.93, HBA 6, HBD 2, PSA 96.55, QED 0.5
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: YDUUIEDADYDTSF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.26, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=C(c1ccccc1)C(C(=O)N1CCCCC1)n1ccccc1=O
InChIKey: WJOUKXWMSJAPEF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 324.38, ALogP 2.28, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(N)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: WLSZRFHCKKDHKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.47, ALogP 3.92, HBA 7, HBD 3, PSA 133.62, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ccc(C)cc3)CC2)cc1
InChIKey: WZVQUBOPPTZFOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.49, ALogP 3.44, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NC1CCC1
InChIKey: JNPZVLNEJHAFSV-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.49, ALogP 2.71, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cc1cccc(-n2ncc3c(NC(C)C)ncnc32)c1
InChIKey: WGUYVOQCYFUOHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.34, ALogP 2.94, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N(CC)CC)cc1
InChIKey: JYOKMVSFPCQOIO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.32, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CC1CCC(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)CC1
InChIKey: VCBCSUBNLYQROG-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 399.88, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cccnc1
InChIKey: SSXVGKVTOJMWQE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1nc(Cl)c(C#N)cc1-c1ccccc1
InChIKey: IKKNXDBSPNSUOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 228.68, ALogP 3.58, HBA 2, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cccs1
InChIKey: WSGOCFLUKRWZNV-XFFZJAGNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 2.17, HBA 5, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): CN(C)CC[n+]1ccc(C(=O)c2ccccc2)cc1.Cl.[Cl-]
InChIKey: LXPOQXGCCRIJJM-UHFFFAOYSA-M
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 255.34, ALogP 1.77, HBA 2, HBD 0, PSA 24.19, QED 0.6
Compound (SMILES): CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2
InChIKey: DIBJGOCHXJJHIV-KKXDTOCCSA-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 299.44, ALogP 5.12, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)c1ccccc1F
InChIKey: YAQYUYOUMZCIBX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.17, ALogP 4.01, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1
InChIKey: YZQBEHJFOUBTLN-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 348.43, ALogP 4.33, HBA 5, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): O=c1cc([O-])nc(SCc2ccccc2)n1-c1ccc(Cl)cc1.[K+]
InChIKey: PJROZPAYKASEEY-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.82, ALogP 3.88, HBA 5, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: BDJZGQFNXGZWIY-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 458.54, ALogP 1.48, HBA 10, HBD 1, PSA 109.78, QED 0.48
Compound (SMILES): Cc1nc(S)c(C#N)c(C)c1Cc1ccccc1
InChIKey: RBGHVLAZSQXTLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.36, ALogP 3.45, HBA 3, HBD 1, PSA 36.68, QED 0.83
Compound (SMILES): COc1ccc(CNc2nc3nc4c(c(O)n3n2)CCC4)cc1
InChIKey: NDJBNLJTHQRPHT-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 311.35, ALogP 1.94, HBA 7, HBD 2, PSA 84.57, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: XLZDLIJWXXAFLL-PWHKKFIBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.44, ALogP 3.75, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCN1/C(=C2\C(=O)N(c3ccccc3)N=C2C)C=Cc2cc(C)ccc21
InChIKey: CAZPNHLFHPPXJA-MRCUWXFGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1C
InChIKey: MHUJEWLSKBMXEZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)C1C=COC1O4
InChIKey: VVRUNWFPOWIBDY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.31, ALogP 3.02, HBA 7, HBD 1, PSA 87.36, QED 0.71
Compound (SMILES): COc1ccc(C2=CC(=O)OC(C)(c3ccccc3)O2)cc1
InChIKey: WUPCZDORAWJMRX-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 296.32, ALogP 3.48, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2nc3ccccc3nc2O)cc1
InChIKey: ZOAWCNDKGLFZNA-DHZHZOJOSA-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 305.34, ALogP 3.46, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2csnn2)o1
InChIKey: PFXVNPUAHLUCNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 4.02, HBA 6, HBD 1, PSA 88.33, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)C(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FXDPPCSSWMCCOC-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 439.54, ALogP 2.85, HBA 5, HBD 3, PSA 110.52, QED 0.47
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QIWDJKHFOOVEES-HMMYKYKNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 4.5, HBA 3, HBD 2, PSA 82.27, QED 0.39
Compound (SMILES): O=C(Nc1cccc(-n2cnnn2)c1)c1cc2ccccc2o1
InChIKey: JAYFCSKXMMZWGC-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 6553 nM (pChEMBL 5.179999828338623)
Descriptors: MW 305.3, ALogP 2.66, HBA 6, HBD 1, PSA 85.84, QED 0.63
Compound (SMILES): CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12
InChIKey: KGRLDYGGTKVEPY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.46, ALogP 3.26, HBA 9, HBD 1, PSA 109.33, QED 0.49
Compound (SMILES): CN(C)CCCN/C=C1\C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIKey: IPVIDZYNWHDMHZ-NTCAYCPXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.41, ALogP 0.87, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: NJOHNMSCCCGEEY-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 = 80492 nM (pChEMBL 4.090000152587891)
Descriptors: MW 456.45, ALogP 5.08, HBA 7, HBD 1, PSA 106.01, QED 0.31
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)Nc1cc(-c2cccc(Cl)c2)no1
InChIKey: CWYDCRJQKAYFQB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.95, QED 0.77
Compound (SMILES): CC1CCN(C(S)=NC2CCCCC2)CC1
InChIKey: SWYIOQHIHRRJOV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.42, ALogP 3.34, HBA 1, HBD 1, PSA 15.6, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c23)cc1
InChIKey: ARTRGOPQCSIMHO-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 321.41, ALogP 4.3, HBA 5, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1ccc(Cl)s1
InChIKey: IRXJFBXXGUEMEU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.9, ALogP 5.26, HBA 5, HBD 0, PSA 56.26, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NGGKXDPQLSCRHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.43, ALogP 3.58, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCc1ccccc1)NCc1ccco1
InChIKey: YLVNNRKUFKXGGJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.6, ALogP 4.86, HBA 7, HBD 1, PSA 77.13, QED 0.26
Compound (SMILES): Cc1sc2c(=O)n3c(nc2c1C(=O)NCCCN1CCOCC1)CCCCC3
InChIKey: GXIVAANGFYOVPY-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 404.54, ALogP 1.94, HBA 7, HBD 1, PSA 76.46, QED 0.77
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2ncc(C(F)(F)F)cc2s1
InChIKey: DDZQSBRUOHMCLS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.28, ALogP 4.25, HBA 5, HBD 2, PSA 88.16, QED 0.56
Compound (SMILES): NC(=O)C1CCN(C(=O)CC2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: MTWVAOVCSBQIQC-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 450.54, ALogP 1.89, HBA 5, HBD 2, PSA 104.97, QED 0.67
Compound (SMILES): O=C(NCCc1csc(-c2ccccc2)n1)c1ccco1
InChIKey: CYKJJYTWSXPZGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.37, ALogP 3.38, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: XLHMEUMRGVYYJB-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 409.39, ALogP 4.35, HBA 5, HBD 0, PSA 68.46, QED 0.47
Compound (SMILES): CC(C)c1ccccc1OCC(=O)NCC(c1cccs1)N1CCOCC1
InChIKey: XIHVZWMGEKTROA-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 388.53, ALogP 3.44, HBA 5, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC1CCCC1
InChIKey: DDTIZZYMZTWWOH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.78, ALogP 2.15, HBA 5, HBD 2, PSA 90.65, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2CO)c1
InChIKey: NODKYVIECOQJGE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.3, ALogP 2.94, HBA 5, HBD 1, PSA 81.19, QED 0.59
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)o1)c1ccc(F)cc1
InChIKey: HCFGEIUQOIRANR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.52, ALogP 2.58, HBA 7, HBD 1, PSA 91.57, QED 0.55
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21
InChIKey: VSSLXHINMFNZPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 3.3, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Oc2ccccc2C=O)c1
InChIKey: SZCIXTZUAFRBSJ-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 226.28, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIKey: GIHLRZNLTRSTRG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.52, ALogP 2.91, HBA 8, HBD 1, PSA 115.35, QED 0.4
Compound (SMILES): Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl
InChIKey: ZHRTZKGKXNCRJU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.69, ALogP 3.27, HBA 4, HBD 2, PSA 58.95, QED 0.78
Compound (SMILES): C1CN(c2nc3nonc3nc2N2C[C@H]3CC[C@H]2C3)CCS1
InChIKey: NXTVKUWCGMXWRQ-UWVGGRQHSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.41, ALogP 1.55, HBA 8, HBD 0, PSA 71.18, QED 0.83
Compound (SMILES): CCCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1
InChIKey: BFLGRDDYHAAZOH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.3, ALogP 1.47, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)cn1C
InChIKey: PZPQCFSHNZLEMW-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 312.15, ALogP 3.35, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2C(F)(F)F)ccc1N1CCOCC1
InChIKey: DTCUKYSBRUYMAC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 380.37, ALogP 3.85, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl
InChIKey: UFJMBCWOADVTNU-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 282.77, ALogP 1.19, HBA 5, HBD 2, PSA 89.26, QED 0.49
Compound (SMILES): CN(CCC1CCOCC1)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1
InChIKey: LGAYIYWLQUGZGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 4.99, HBA 3, HBD 1, PSA 41.15, QED 0.63
Compound (SMILES): COc1ccccc1CNC(=O)C1CCC(=O)N(CCCc2ccccc2)C1
InChIKey: BFFTWVXDGFWRPV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.49, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.77