lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O
InChIKey: ZWMRWPAQYCKGCU-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 310.35, ALogP 2.8, HBA 4, HBD 1, PSA 68.17, QED 0.68
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCc4sccc4C3)no2)cc1C
InChIKey: VRXXORJIPSVLET-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.46, ALogP 4.13, HBA 5, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): CC(C)Cn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: KRVARPRVKMWGGV-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 298.45, ALogP 4.81, HBA 3, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): Clc1ccc(Cl)c2sc(N3CCOCC3)nc12
InChIKey: PWYYGVOYPDHUMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.19, ALogP 3.44, HBA 4, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): O=C(CCCN1C(=O)C(c2ccccc2)Oc2cccnc21)Nc1cccc(F)c1
InChIKey: PNPZEDWKMOIRIH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.43, ALogP 4.11, HBA 4, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: IIMHJEBSLGAOOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.43, ALogP 3.27, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: MODYTSKTBVYVKC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.42, ALogP 5.05, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: DZXOAZAYQQTNQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.45, ALogP 3.18, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIKey: UIMBFQNAUUJBJQ-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 348.42, ALogP 1.89, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCC(C)NC(=O)NC1C(NC(=O)NC(C)CC)N(C)C(=O)N1C
InChIKey: IHHVVMAPGRZQKA-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 342.44, ALogP 0.83, HBA 3, HBD 4, PSA 105.81, QED 0.57
Compound (SMILES): CCN1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1.Cl
InChIKey: KQUFFRCTFITWSP-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 346.43, ALogP 1.48, HBA 6, HBD 1, PSA 66.15, QED 0.8
Compound (SMILES): CCCOc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: QQIKEEHMGPQKIK-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 336.39, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1
InChIKey: WNVPROALADAWPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 276.36, ALogP -0.48, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Cc1ccc(Cn2cccc2C2=NC(C)CO2)cc1
InChIKey: KVPMKSGTJCWSMI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.33, ALogP 3.01, HBA 3, HBD 0, PSA 26.52, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)COc2cccc3cccnc23)no1
InChIKey: DQGKRJFDXADHFL-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 283.29, ALogP 2.55, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CC(C)=CC(=O)Nc1c(C)cc(C)cc1Cl
InChIKey: ZNVCVMIXFSGTQE-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 237.73, ALogP 3.86, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)CC1
InChIKey: GKIQBSJHOKTQLQ-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 397.53, ALogP 1.54, HBA 7, HBD 0, PSA 70.39, QED 0.77
Compound (SMILES): COC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SVSPZYLXOPFLMW-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 349.41, ALogP 2.45, HBA 5, HBD 0, PSA 72.91, QED 0.72
Compound (SMILES): CN(C)CCN=C(S)Nc1ccccc1C(C)(C)C
InChIKey: HLUZPHFGFPEVAC-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 279.45, ALogP 3.24, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): Cc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1C
InChIKey: OWFHWJOLBTYYSX-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 357.44, ALogP 4.71, HBA 6, HBD 0, PSA 56.49, QED 0.46
Compound (SMILES): COc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: XFENZWARCAUGLQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 488.3, ALogP 5.06, HBA 7, HBD 1, PSA 105.97, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1
InChIKey: LVPVZBKASZMZOY-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 430.51, ALogP 3.76, HBA 4, HBD 3, PSA 90.54, QED 0.51
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: ZBADERWDVDHTQC-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 452.55, ALogP 1.89, HBA 6, HBD 0, PSA 104.97, QED 0.66
Compound (SMILES): O=C(c1cccc(-c2ccco2)c1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: PWMKISURJSQCLO-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 433.53, ALogP 4.51, HBA 4, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2nsnc2c1
InChIKey: JTKVGPTZSWJNKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.75, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CC2SCCNC2=O)cc1Cl
InChIKey: LJFANPCYFHIHLS-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 298.8, ALogP 2.21, HBA 3, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CN1CCN(C(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: PALLSBIPULYCHE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.85, ALogP 3.44, HBA 5, HBD 0, PSA 62.47, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)nn3c(O)cc(-c4ccccc4)nc23)cc1
InChIKey: OUOCWVJIQIANAH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.35, ALogP 4.8, HBA 5, HBD 1, PSA 59.65, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3C=O)CC2)cc1
InChIKey: IDBANIMZRNPOOM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.4, ALogP 1.84, HBA 7, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIKey: BCSQWIMAINSPKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.36, ALogP 1.98, HBA 6, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): Sc1nnc(C2CC2)n1Cc1ccccc1
InChIKey: KERPBPQHHRPCMV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.32, ALogP 2.49, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CN=C(S)NC2CC2)cc1
InChIKey: JQIYEROYJDKPGH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.39, ALogP 0.87, HBA 3, HBD 3, PSA 84.55, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C2=CCN(C)CC2)cc1.Cl
InChIKey: WGMHUXBSQFVVTJ-BJILWQEISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 229.32, ALogP 2.97, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C=CCn1c(O)c(N=O)c2cc(C)ccc21
InChIKey: KMCODBVSTHJFKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.24, ALogP 3.24, HBA 4, HBD 1, PSA 54.59, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F
InChIKey: GFAWDURVCJRASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.52, ALogP 2.27, HBA 6, HBD 1, PSA 102.01, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)n1
InChIKey: DHHDNSOYQIAXCV-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 433.56, ALogP 2.9, HBA 6, HBD 3, PSA 113.08, QED 0.62
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)c3ccccc3C)N2C=C1
InChIKey: ZCEYXDUNVARKJP-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 434.54, ALogP 3.25, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): COc1ccc(Nc2nc(OC)nc(OC)n2)cc1
InChIKey: BVGMVTOIICGAHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 262.27, ALogP 1.64, HBA 7, HBD 1, PSA 78.39, QED 0.88
Compound (SMILES): COc1ccc(-n2cc(CNCCN3CCOC3=O)c(-c3ccccc3Cl)n2)cc1
InChIKey: GMZBMEULHSKNRT-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 426.9, ALogP 3.74, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): O=S(=O)(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: RRXUVTCURKNHSP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.91, ALogP 3.12, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccco1
InChIKey: ITSJXNLSSAAKJV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.34, ALogP 4.29, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Brc1ccc(CSc2nnc3ccccn23)cc1
InChIKey: SQOVZGRTONBMIQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.22, ALogP 3.78, HBA 4, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: URVYBZGTMHMECH-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 = 10 nM (pChEMBL 8)
Descriptors: MW 432.87, ALogP 2.97, HBA 8, HBD 1, PSA 116.99, QED 0.45
Compound (SMILES): CCC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(Cl)cc1
InChIKey: MZQKMHPUONVZJI-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 438.92, ALogP 3.23, HBA 6, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)C(C)C
InChIKey: LHAVXLPMTBWBAI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.56, ALogP 2.93, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): COCc1cc(Sc2ccc(Cl)cc2Cl)nc(-c2ccccc2)n1
InChIKey: CQEVQPZFCKSXQH-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 377.3, ALogP 5.75, HBA 4, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(O)cc2)cc1
InChIKey: NIFANDXEDSJZOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.38, ALogP 3.88, HBA 4, HBD 2, PSA 71.69, QED 0.72
Compound (SMILES): CCCCn1c(C)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: HYYRLSAEMYVRFQ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 0.53, HBA 5, HBD 1, PSA 72.68, QED 0.84
Compound (SMILES): COc1ccc(CN(Cc2ccc(C(=O)O)cc2)C(S)=Nc2cc(C)cc(C)c2)cc1OC
InChIKey: AEFLTQORPSAZJS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.59, ALogP 5.64, HBA 4, HBD 2, PSA 71.36, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: BZNYECRBXJYJKV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.36, ALogP 5.04, HBA 5, HBD 1, PSA 109.62, QED 0.37
Compound (SMILES): Sc1nc2cc(-c3ccccc3)ccc2o1
InChIKey: QKLMWNVNJBXKRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.29, ALogP 3.78, HBA 3, HBD 1, PSA 26.03, QED 0.64
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2ccccc2Cl)C(C)(C)c2ccccc21
InChIKey: KQLBUEQLYVZKDN-ATVHPVEESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.91, ALogP 4.71, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): COC(=O)/C=C1/SC(NNC(=O)c2ccccc2C)=NC1=O
InChIKey: QCJDJUOPKBCPSU-JXMROGBWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.34, ALogP 0.92, HBA 6, HBD 2, PSA 96.86, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: DJIDXEXAFYBXBK-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 349.41, ALogP 4.01, HBA 3, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): COCCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: FZMYIFZPRCROKS-CMDGGOBGSA-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 283.33, ALogP 3.17, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): Cc1cccc(CSCc2nnc(N)s2)c1
InChIKey: OUDYSDFMWIKRRD-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 251.38, ALogP 2.86, HBA 5, HBD 1, PSA 51.8, QED 0.91
Compound (SMILES): COc1ccc(-c2cnc(N)n2C)cc1
InChIKey: ILHHHWSQEBWULH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.25, ALogP 1.68, HBA 4, HBD 1, PSA 53.07, QED 0.81
Compound (SMILES): CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIKey: OFVCCSDPCSVBBN-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.93, ALogP 3.25, HBA 6, HBD 2, PSA 108.29, QED 0.57
Compound (SMILES): CCc1cc(O)nc(SCc2ccc(C)cc2)n1
InChIKey: YYLRWVRZCDCWAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.36, ALogP 3.35, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cccnc1Cl
InChIKey: BTFWPUWBFUUBOH-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 301.78, ALogP 3.59, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CSc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1
InChIKey: IFROUXZTWMUQPG-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 341.52, ALogP 4.23, HBA 3, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1nnc(Cl)c2nn(-c3ccccc3)c(C)c12
InChIKey: HBERWDMCUPSPOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.71, ALogP 3.09, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): C#CC[N+](C)(C)CC#Cc1ccc(C)cc1.[Br-]
InChIKey: WSCXGRDUGGTLAI-UHFFFAOYSA-M
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 212.32, ALogP 2.06, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1
InChIKey: YFBMJEBQWQBRQJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.36, ALogP 4.32, HBA 3, HBD 2, PSA 55.28, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)c1C
InChIKey: BFEGDSQYXXMYJE-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 414.51, ALogP 4.52, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCC1C
InChIKey: KCKURKDZFGTXEF-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 289.3, ALogP 2.61, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CN1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: OOYDGWHUBKVBPQ-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 254.33, ALogP 2.23, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(-c2noc(CNC(=O)Nc3ccc(F)cc3)n2)cc1
InChIKey: SHVBBBHQIWJNBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.33, ALogP 3.21, HBA 5, HBD 2, PSA 89.28, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NCN(CCc3ccccc3)CN2)cc1
InChIKey: USVBXQLYSJPYEK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.47, ALogP 1.69, HBA 5, HBD 2, PSA 73.8, QED 0.85
Compound (SMILES): CCc1c(C(=O)NN2C(=O)C3CCCCC3C2=O)csc1C
InChIKey: NNCXVCNBBBLORB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.41, ALogP 2.44, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(C)c2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc12.Cl
InChIKey: ZYOHYFABXGXHFS-VRTOBVRTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.56, ALogP 4.28, HBA 6, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): CC(NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: MWDVCHRYCKXEBY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 316.79, ALogP 2.95, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Cc1cccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1
InChIKey: MPMUZJACUXKOKU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.35, ALogP -0.22, HBA 9, HBD 1, PSA 122.62, QED 0.56
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: ZRSXIZIXAIVELD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 477.68, ALogP 1.36, HBA 5, HBD 1, PSA 76.2, QED 0.54
Compound (SMILES): COc1ccc(C(=O)[C@H]2[C@H](c3ccco3)C3(C(=O)c4ccccc4C3=O)C3c4ccccc4C=NN32)cc1
InChIKey: BMFQCVHYRACUGY-VEPNZUSMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.53, ALogP 5.09, HBA 7, HBD 0, PSA 89.18, QED 0.29
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCCO1
InChIKey: XXGRFNKOCWEKIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 209.22, ALogP 1.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)NCCc1ccccc1
InChIKey: RISWOTHEIJXYNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.51, ALogP 2.25, HBA 5, HBD 2, PSA 92.34, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nn2c(C)nnc2-n2nc(C)cc2C)cc1
InChIKey: HJFGPIPJKBQTIS-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.42, ALogP 1.63, HBA 7, HBD 1, PSA 94.7, QED 0.77
Compound (SMILES): C=C(C)CSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIKey: YRHOURFJUOSMPW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.83, ALogP 3.99, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(C)cc2s1.Cl
InChIKey: RIBNTWABQKBUDO-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 421.61, ALogP 5.47, HBA 4, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): Cc1cnc(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)s1
InChIKey: OWELVMUCDQLPAH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.93, ALogP 5.13, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Fc1ccc2nc(-c3ccccc3)nc(SCc3nnc(-c4ccccc4)o3)c2c1
InChIKey: ZAKBSDNUCPUUGK-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 414.47, ALogP 5.78, HBA 6, HBD 0, PSA 64.7, QED 0.27
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: XYHFPHPBHDRPSH-FLIBITNWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  18780 nM (pChEMBL 4.72599983215332)
Descriptors: MW 403.37, ALogP 2.34, HBA 8, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: BSVUUOAXCHCBPT-ZBFHGGJFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.41, ALogP 1.29, HBA 5, HBD 1, PSA 68.23, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: RWSMJQOACDJBFB-VBKFSLOCSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 461.59, ALogP 3.2, HBA 7, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Cc1c(C(c2ccc(F)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: MVORKPUWYTYCEO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.56, ALogP 4.6, HBA 6, HBD 0, PSA 53.86, QED 0.37
Compound (SMILES): C/C=C/C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1
InChIKey: VKZYEAWPGSLJGW-ICEQRNEISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: OYBJFXXDJZMKRG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.51, ALogP 1.89, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIKey: GAGSGKCTYQGRBD-ZZXKWVIFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.78, ALogP 1.66, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): O=C(CC1CCCCC1)NCc1ccccc1Cl
InChIKey: GRRMYNPKPCAPRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.78, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)NC1CCCCC1C
InChIKey: CRPUFWCTKLWTJJ-BPCQOVAHSA-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 284.4, ALogP 2.45, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N(C)Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: BEEQQVCKHQMGMF-KRWDZBQOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.53, ALogP 3.17, HBA 5, HBD 2, PSA 104.39, QED 0.63