lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C(F)(F)F
InChIKey: YXUCRTYYURCMCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.38, ALogP 2.11, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2CCCc3ccccc32)c1
InChIKey: IBEOJERZIUVMDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.38, ALogP 4.09, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(c1cccs1)N1CCN(C(=O)c2ccco2)c2ccccc2C1
InChIKey: HUJUGQUEMANNHL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.42, ALogP 3.64, HBA 4, HBD 0, PSA 53.76, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccccn2)cc1
InChIKey: KTDXQAXRIPJFHA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 291.33, ALogP 0.66, HBA 4, HBD 2, PSA 102.15, QED 0.86
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCC2)c(C)c1C
InChIKey: DIQAXSYTRUBCEE-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 324.26, ALogP 4.44, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1
InChIKey: BQSDVILHDHVVLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.55, ALogP 3.88, HBA 8, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O
InChIKey: PGQWZOFAFURRSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.33, ALogP 0.61, HBA 8, HBD 0, PSA 79.64, QED 0.54
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1
InChIKey: PTLGNCYKRJNXIT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.81, ALogP 4.71, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CC(CN1CCOCC1)C(=O)O.Cl
InChIKey: BRXVHGVQSOVEGL-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 173.21, ALogP 0.04, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(c3ccncc3)c3nnnn3Cc3ccccc3)CC2)c1.Cl
InChIKey: BHJSGIOZEYTCTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.57, ALogP 3.64, HBA 7, HBD 0, PSA 62.97, QED 0.46
Compound (SMILES): Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: RZEYDRHSMYEYJG-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.97, ALogP 2.93, HBA 6, HBD 1, PSA 93.41, QED 0.61
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)c(O)nc12
InChIKey: GKUQGTGAOFCZFJ-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 428.54, ALogP 4.23, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC
InChIKey: VYFNERBLMCKEOZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.85, ALogP 4.92, HBA 7, HBD 1, PSA 58.4, QED 0.56
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc4c(c3)OCO4)cc2)n1
InChIKey: GZVCONZHCXAXAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.35, ALogP 3.44, HBA 6, HBD 0, PSA 62.58, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NCC4CCCO4)n3)ccc21
InChIKey: HCUGIGFUDQJVOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.51, ALogP 2.72, HBA 6, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): O=C1CN=C(Nc2ccccc2Cl)N1c1ccccc1
InChIKey: UTLDJDYSSKTXLC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.73, ALogP 3.15, HBA 3, HBD 1, PSA 44.7, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)COc2ccc3oc(=O)cc(C)c3c2)cc1
InChIKey: NIXPMWAJMHPKFB-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 339.35, ALogP 3.13, HBA 5, HBD 1, PSA 77.77, QED 0.72
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: INYNTMSHRLQLEL-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 395.5, ALogP 4.85, HBA 5, HBD 1, PSA 68.12, QED 0.74
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(C)cc3)nc2C#N)cc1
InChIKey: YXCCAWHMAUXKHP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 4.19, HBA 6, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): CCN(CC)C(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O
InChIKey: HHQKYBACURNKLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 2.21, HBA 6, HBD 0, PSA 66.23, QED 0.68
Compound (SMILES): COc1cc(C)ccc1OCCOc1cc(C)ccc1Cl
InChIKey: UVAOBHSWJTXPCD-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 306.79, ALogP 4.42, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): c1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: IPOXOECOIJKXPL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.35, ALogP 2.83, HBA 7, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CN1C2CCC1CC(NC(=O)CSc1ccc(Cl)cc1)C2
InChIKey: XUJCMFOKNVUYGL-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 324.88, ALogP 3.17, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)OCC1CCCC2=C(C)C(=O)CCC21COC(C)=O
InChIKey: CYTFCQKMUVKECJ-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 308.37, ALogP 2.58, HBA 5, HBD 0, PSA 69.67, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIKey: KLYAJBVSMYMPQE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.25, ALogP 3.84, HBA 6, HBD 0, PSA 108.4, QED 0.53
Compound (SMILES): Cc1c([N+](=O)[O-])cc(C(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIKey: HFYIVXOWTDYRCG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.28, ALogP 2.88, HBA 5, HBD 1, PSA 115.38, QED 0.67
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl
InChIKey: MGWYMWNIFOQFNG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.82, ALogP 4.43, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cccc(Cl)c2)s1
InChIKey: CHYGICNYZYENKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.73, ALogP 3.92, HBA 4, HBD 1, PSA 55.17, QED 0.68
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N[C@H]3CCCCNC3=O)no2)c(Cl)c1
InChIKey: JNYIFHRVQCQDQN-AWEZNQCLSA-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 393.83, ALogP 2.31, HBA 6, HBD 2, PSA 102.69, QED 0.78
Compound (SMILES): O=C(Cn1c(CSc2ccccc2)nc2ccccc21)Nc1ccccc1
InChIKey: UWSFYFPTVLNWGW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 4.97, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)csc1C
InChIKey: JYGPYOBLNWKPSV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.52, ALogP 2.89, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=S(=O)(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCCC1
InChIKey: PPUQTRJVVLFHFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.49, ALogP 1.65, HBA 4, HBD 0, PSA 74.76, QED 0.82
Compound (SMILES): Cn1nccc1-c1cc(Cl)cc(Cl)c1O
InChIKey: GLPLNMOKYXFEPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.09, ALogP 3.1, HBA 3, HBD 1, PSA 38.05, QED 0.84
Compound (SMILES): Cc1cnc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)s1
InChIKey: XQVCGYZHUNMAQJ-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.4, ALogP 1.96, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: BCRPGOLYKLCRIC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 2.2, HBA 5, HBD 1, PSA 65.26, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1ccccc1Cl)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIKey: OJJKLENSOJWIBV-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 397.74, ALogP 3.79, HBA 3, HBD 3, PSA 83.22, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1
InChIKey: XOJFXDQXLFPMRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 379.25, ALogP 2.2, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1C
InChIKey: NBABXPOMTZGRIX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.35, ALogP 3.08, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1
InChIKey: BZLGPLVQZAXIGX-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 422.53, ALogP 3.77, HBA 6, HBD 2, PSA 83.53, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: HFDBHQAHOLCPPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.83, ALogP 2.6, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PQSPKSOYFWUNRV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.32, ALogP 0.16, HBA 7, HBD 2, PSA 135.3, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)CC23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)c1
InChIKey: MZGTTXPXJJBPAC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.48, ALogP 3.61, HBA 5, HBD 1, PSA 72.7, QED 0.9
Compound (SMILES): Nc1ccc([N+](=O)[O-])c(N)c1
InChIKey: DPIZKMGPXNXSGL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 153.14, ALogP 0.76, HBA 4, HBD 2, PSA 95.18, QED 0.35
Compound (SMILES): CCc1nnc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1
InChIKey: HEZCJEAHEREQGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.56, ALogP 3.63, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XRJVXAMPYWOKBH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.67, ALogP 2.09, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)NC1CC1
InChIKey: OMXGISKMOCGINK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.84, ALogP 3.82, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): Cn1cc(CN2C[C@H]3C[C@H]4C[C@@H](C3)C[C@H]2C4)c(-c2ccc3c(c2)OCCO3)n1
InChIKey: NPGDMQZMFMHFIX-LUCUAQJZSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 379.5, ALogP 3.87, HBA 5, HBD 0, PSA 39.52, QED 0.81
Compound (SMILES): Cn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21
InChIKey: BZFVPHHABIFGNR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.34, ALogP 2.17, HBA 4, HBD 2, PSA 71.33, QED 0.78
Compound (SMILES): O=C1c2cccc(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)c2CCN1Cc1cccnc1
InChIKey: GBZRTGXEXSITAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 540.62, ALogP 5.24, HBA 6, HBD 0, PSA 75.1, QED 0.32
Compound (SMILES): O=C(COC(=O)c1cccc(Cl)c1Cl)NCCN1C(=O)CSC1=O
InChIKey: AZDLZPAWSVRYKD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.23, ALogP 1.96, HBA 6, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: UEWHJNCVZBHJQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 577.68, ALogP 4.23, HBA 5, HBD 1, PSA 103.86, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1
InChIKey: FGJJUZRLEVRCQN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.44, ALogP 2.43, HBA 5, HBD 2, PSA 113.01, QED 0.76
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3ccccn3)c12
InChIKey: SBPYBVKPDGVOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 3.14, HBA 5, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1N1CC(C)OC(C)C1
InChIKey: LWGOIJSRFMMDQC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.4, ALogP 2.33, HBA 7, HBD 0, PSA 77.44, QED 0.79
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1
InChIKey: QLESDYABGBOPDF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): NC(=O)NOCc1ccccc1F
InChIKey: VMTZSWIBXPUBEI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 184.17, ALogP 0.93, HBA 2, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): O=C1/C(=C\Nc2ccc(Cl)cn2)c2ccccc2C(=O)N1c1cc(Cl)ccc1N1CCOCC1
InChIKey: YQBMWCTVWJQNSC-HKWRFOASSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.37, ALogP 4.87, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: JXOVWBOYGCFPBS-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 469.56, ALogP 3.82, HBA 6, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): CC(O)c1nc2ccccc2n1C1CCCCC1
InChIKey: RYTWUTIPDVPQJU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.34, ALogP 3.59, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIKey: VWXJYIZYPXIPCD-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 385.4, ALogP 1.26, HBA 8, HBD 2, PSA 157.23, QED 0.57
Compound (SMILES): c1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)cc1
InChIKey: RWRCHUYKIHRERJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl
InChIKey: JVWSDFXZDYTIOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.72, ALogP 4.23, HBA 6, HBD 0, PSA 69.63, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1
InChIKey: AYEPUKQPOJNJTO-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 421.84, ALogP 5.32, HBA 6, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): COc1cccc(C2C3=C(O)CC(C)(C)CC3=Nc3cc4c(cc32)OCO4)c1
InChIKey: IEVWMKCKVIAPKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 5.27, HBA 5, HBD 1, PSA 60.28, QED 0.77
Compound (SMILES): COCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WRCKYUOPLBEDJW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.42, ALogP 2.23, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc(Cl)c(Cl)c1
InChIKey: YUYKKDNFWRTJGJ-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.13, ALogP 3.08, HBA 4, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): Cc1noc(C)c1COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIKey: CMYCIQGOXFZHBA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.27, ALogP 4.07, HBA 4, HBD 0, PSA 52.33, QED 0.6
Compound (SMILES): Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1cccnc1
InChIKey: IOZOWUTWYZPKGG-BOPFTXTBSA-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 376.85, ALogP 4.69, HBA 4, HBD 1, PSA 70.71, QED 0.53
Compound (SMILES): O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RPWVYUQQIAPVCV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.33, ALogP 1.23, HBA 6, HBD 0, PSA 66.63, QED 0.71
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(Cc2ccc(COC)o2)CC1
InChIKey: KIHLCDITTGEXDA-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 339.43, ALogP 2.61, HBA 6, HBD 0, PSA 61.14, QED 0.64
Compound (SMILES): O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccco1
InChIKey: FRLDJSWCDKJBTJ-OUKQBFOZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
Descriptors: MW 305.33, ALogP 4.88, HBA 4, HBD 1, PSA 51.47, QED 0.52
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3nccnc3c2)cc1
InChIKey: QZPCJJRASLLHBS-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 310.38, ALogP 3.67, HBA 4, HBD 2, PSA 59.4, QED 0.44
Compound (SMILES): CC(=O)COC(=O)CCc1nc2ccccc2nc1O
InChIKey: VYQYZZWCMHZZGF-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.28, ALogP 1.4, HBA 6, HBD 1, PSA 89.38, QED 0.83
Compound (SMILES): O=C(CCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WBRXCUKAZWEAJZ-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 297.75, ALogP 3.47, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1ccccc1
InChIKey: UBCIOVZZCDKTCB-UHFFFAOYSA-N
Target: Succinyl-diaminopimelate desuccinylase (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P44514
Assay: Inhibition of Haemophilus influenzae DapE
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 311.37, ALogP 2.39, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Brc1ccccc1-c1csnn1
InChIKey: IUHKJGDHOYOXQM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.11, ALogP 2.97, HBA 3, HBD 0, PSA 25.78, QED 0.77
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: HLEVNNJABAGEPF-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 352.39, ALogP 3.51, HBA 6, HBD 1, PSA 93.92, QED 0.4
Compound (SMILES): O=C(CN1CCC(NC(=O)Nc2ccc(F)cc2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIKey: IXWJZZPUOMRNRV-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 415.43, ALogP 2.96, HBA 5, HBD 3, PSA 116.61, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1
InChIKey: IQPUVMJQOATHBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.46, ALogP 3.54, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Clc1ccc(/C=C/c2ncc[nH]2)c(Cl)c1
InChIKey: FETOXIKBUBLDHT-DUXPYHPUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.11, ALogP 3.89, HBA 1, HBD 1, PSA 28.68, QED 0.85
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)o1
InChIKey: DPEMNERXBCCDGD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.38, ALogP 3.57, HBA 7, HBD 0, PSA 115.51, QED 0.5
Compound (SMILES): CCC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F
InChIKey: JOPDNQZZNHCZBZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.47, ALogP 4.06, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1F
InChIKey: SXSPNTQEDWLULS-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 326.37, ALogP 2.42, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(CNC(S)=Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1
InChIKey: VAYYUHAFLFNFIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.92, ALogP 5.55, HBA 2, HBD 2, PSA 24.39, QED 0.29
Compound (SMILES): Cn1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)c2ccccc21
InChIKey: PRSKVINVJWYULV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 3.32, HBA 5, HBD 0, PSA 57.53, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(C)c(Cl)c2)cc1
InChIKey: CJFIQZXAVGQPLU-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 288.78, ALogP 3.97, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCSC1=C(C#N)C2(CCCC2)C(C#N)=C(N)N1
InChIKey: RFSPZIJFFUUGKK-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 260.37, ALogP 2.33, HBA 5, HBD 2, PSA 85.63, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1
InChIKey: RMFUZWDYVHLCRD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 258.23, ALogP 1.3, HBA 4, HBD 1, PSA 74.5, QED 0.65
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(C)c(C)c2)c1C
InChIKey: YHCAUVWYUOOFJK-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 360.46, ALogP 4.92, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): COc1cc2ncc(C(=O)c3ccccc3)c(N3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: HOZSOYMMAHIWPA-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 467.57, ALogP 4.81, HBA 6, HBD 0, PSA 54.9, QED 0.36
Compound (SMILES): CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1
InChIKey: NLVUPYACJKOQCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.46, ALogP 4.41, HBA 7, HBD 1, PSA 93.38, QED 0.45
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QHRMOZIIQNCORN-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 323.31, ALogP 2.82, HBA 5, HBD 0, PSA 92.88, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: PBENBIKZRNZMNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.35, ALogP 3.66, HBA 6, HBD 1, PSA 85.59, QED 0.67
Compound (SMILES): CCN(CC)c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N
InChIKey: UJGSFZGTYSLTAW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.78, ALogP 5.14, HBA 3, HBD 0, PSA 39.92, QED 0.76