lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CN(CC2CCCO2)c2nc3ccccc3nc21
InChIKey: ZWZIVMYWEQDXOS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 430.92, ALogP 3.44, HBA 6, HBD 0, PSA 75.63, QED 0.63
Compound (SMILES): Cl.c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(C3CCCC3)CC2)cc1
InChIKey: YVUAEGDTNQUUKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.51, ALogP 2.96, HBA 7, HBD 0, PSA 63.22, QED 0.64
Compound (SMILES): Cc1ccc(-n2ncc3c(O)nc(SCC(=O)N4CCCC4)nc32)cc1C
InChIKey: HFNKWCKNTHMCGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.48, ALogP 2.85, HBA 7, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2ccc3ccccc3n2)c2ccc(C)cc2)cc1.Cl
InChIKey: XDQZPAWIQJMESY-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 397.48, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCOCC4)cnc32)cc1
InChIKey: TWPRBPFSHSUVFC-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 354.37, ALogP 0.14, HBA 8, HBD 0, PSA 95.14, QED 0.66
Compound (SMILES): O=C(c1ccccn1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: PHUWZGDUADHTOD-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 286.64, ALogP 3.38, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccccc1OC(F)F
InChIKey: OLHIEYDGARPPHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 409.41, ALogP 3.01, HBA 5, HBD 2, PSA 96.86, QED 0.77
Compound (SMILES): CC1CCC2(CC1)SCC(=O)N2c1ccccc1
InChIKey: CMAKZOWJUAXUJJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.39, ALogP 3.67, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(CNS(C)(=O)=O)c2cccnc2)CC1
InChIKey: IUHGQMLXJVHIPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 1.5, HBA 6, HBD 1, PSA 74.77, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: VVKITVWATCQQQJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.43, ALogP 2.8, HBA 6, HBD 2, PSA 127.64, QED 0.41
Compound (SMILES): CN1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)CC1
InChIKey: WDHVZBGDFAICJO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.46, ALogP 1.22, HBA 5, HBD 0, PSA 65.86, QED 0.59
Compound (SMILES): O=C(O)CCC(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: PTYFZPOMQNHYHW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 269.2, ALogP 1.36, HBA 5, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)c(C)c1NS(C)(=O)=O
InChIKey: JKFGZYHQBWPQOH-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 346.47, ALogP 1.85, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): NN(Cc1ccccc1)C(S)=Nc1ccc(Cl)c(Cl)c1
InChIKey: CSZPZXHGANOWNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.25, ALogP 4.29, HBA 2, HBD 2, PSA 41.62, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1
InChIKey: IKALBSWWQLDHOO-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 469.56, ALogP 3.07, HBA 6, HBD 1, PSA 97.71, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1
InChIKey: ITRNRIXZSLRZAD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.53, ALogP 4.32, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CC1CCCCN1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
InChIKey: LIHHYZMNCFRNTP-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 373.44, ALogP 2.46, HBA 8, HBD 1, PSA 93.26, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1
InChIKey: PKYVHFUZPCRDDR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.56, ALogP 4.36, HBA 6, HBD 1, PSA 63.99, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1
InChIKey: YJSQIYLOIOPVRA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.49, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCCCCC2)o1
InChIKey: WXNBFFNDVMNQLE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.36, ALogP 3.6, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1
InChIKey: NUHHIKNXELJUSW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.21, ALogP 3.27, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)cc1
InChIKey: MADKQFWAFJJPHX-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 356.47, ALogP 5.88, HBA 3, HBD 0, PSA 27.05, QED 0.45
Compound (SMILES): COC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(C(C)C)C2.Cl
InChIKey: NLJBKNWSOWXSCQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.51, ALogP 3.82, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4sccn4c3=O)cc2)nc(C)n1
InChIKey: MGTDIUGXAMGRML-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.51, ALogP 2.22, HBA 9, HBD 2, PSA 135.42, QED 0.47
Compound (SMILES): COC(=O)c1cccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: SMCIIGOQGQJHFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.5, ALogP 4.11, HBA 6, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1
InChIKey: PBJPPCLJEPSNLS-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 469.58, ALogP 3.15, HBA 7, HBD 0, PSA 63.71, QED 0.62
Compound (SMILES): C=C[C@@]1(C)CCC(/C(C)=C/C=C/C(C)(C)O)C[C@@H]1C(=C)C
InChIKey: PGZCBHXBAUSEPY-JYGFBXCPSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 288.48, ALogP 5.44, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1
InChIKey: UYGCSSKXIWIPFY-RVDMUPIBSA-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  30470 nM (pChEMBL 4.515999794006348)
Descriptors: MW 381.34, ALogP 2.66, HBA 6, HBD 1, PSA 118.85, QED 0.37
Compound (SMILES): O=C(CSCc1ccccc1)Nc1ccc(F)cc1F
InChIKey: XMBWIPBTMJROMZ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 293.34, ALogP 3.84, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@H]1C)OCO3
InChIKey: OFUDZKKOKPGXOH-GFCCVEGCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 3.25, HBA 5, HBD 2, PSA 89.18, QED 0.82
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YMVYVYNJUDYZOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.4, ALogP 3.16, HBA 6, HBD 1, PSA 122.33, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIKey: DWLHGLWDLUEAEN-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 370.3, ALogP 5.27, HBA 5, HBD 1, PSA 90.7, QED 0.35
Compound (SMILES): [O-][N+]1=CC(c2ccc(-c3ccccc3)cc2)=[N+]([O-])C2CCCCC21
InChIKey: DXCXLALNKIKFIS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.39, ALogP 3.56, HBA 2, HBD 0, PSA 52.14, QED 0.63
Compound (SMILES): CN(C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O)C1CCCCC1
InChIKey: YMLZTKMORASBSC-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 506.6, ALogP 5.22, HBA 4, HBD 0, PSA 74.76, QED 0.49
Compound (SMILES): S=c1sc2c(N3CCN(Cc4ccccc4)CC3)ncnc2n1-c1ccccc1
InChIKey: NJXOYLWNHCQODE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.58, ALogP 4.53, HBA 7, HBD 0, PSA 37.19, QED 0.45
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: LKQGZYVWKOEVDL-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 382.83, ALogP 2.47, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccccc2)o1
InChIKey: BEHKUWDFUJBNDG-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 281.29, ALogP 1.87, HBA 5, HBD 1, PSA 85.61, QED 0.86
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: ZIWWYWUKDPOPIE-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 487.54, ALogP 3.56, HBA 7, HBD 1, PSA 105.9, QED 0.43
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC1
InChIKey: DJSCRQIGGMQHBR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.34, ALogP 0.53, HBA 6, HBD 0, PSA 72.62, QED 0.82
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: OSCAUVQGTDAMQI-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 382.44, ALogP 1.93, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1CCOCC1
InChIKey: DFUSVDDRPXIIHL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.4, ALogP 2.25, HBA 5, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(SCc3cccnc3)nc(C3CC3)nc2n(C)c1=O
InChIKey: LHPNJOXWDAEVGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.42, ALogP 1.59, HBA 8, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)NNC(=O)C2CCC(C(C)(C)C)CC2)cc1
InChIKey: UHTOMWKQXWYFCR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.49, ALogP 4.09, HBA 3, HBD 3, PSA 79.46, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(CNS(=O)(=O)c3ccc(F)c(Cl)c3)nc3cccnc32)cc1
InChIKey: BQQKYCWLSFTLBY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 444.92, ALogP 4.06, HBA 5, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: KXTPWZDEWFGCAI-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 419.36, ALogP 3.13, HBA 4, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)NCc1ccccc1
InChIKey: NDBFTSNLIVLVKT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.47, ALogP 1.65, HBA 6, HBD 2, PSA 113.01, QED 0.66
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(C)noc1C
InChIKey: KBNIKNIUEFIAOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.33, ALogP 2.35, HBA 7, HBD 1, PSA 99.89, QED 0.84
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1-c1ccc(O)cc1
InChIKey: QAVKOIFDHTXZRV-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 395.42, ALogP 4.11, HBA 6, HBD 3, PSA 106.06, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)CNc2cc(C)ccc2C)c1
InChIKey: WVPLARHTFJIPBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.36, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCC4=CCCCC4)ccc32)cc1
InChIKey: AZHNVOMDNWDNKE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.53, ALogP 5.35, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: DASVZNAAIZXGLA-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 395.53, ALogP 3.93, HBA 6, HBD 0, PSA 58.38, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCCO4)cc1
InChIKey: JJGWTTLWXDDXCR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 518.95, ALogP 4.69, HBA 7, HBD 1, PSA 95.86, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: GYWVOYXLKZVCGE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 4.02, HBA 5, HBD 0, PSA 58.56, QED 0.48
Compound (SMILES): Cc1cc(C)cc(C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: ZHOXZIMMMZFJTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 2.37, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCN=C(S)Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1
InChIKey: SUUWANGKSWYISP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.5, ALogP 3.24, HBA 3, HBD 2, PSA 47.94, QED 0.5
Compound (SMILES): Clc1ccc(/C=C/c2ncc3ccccn23)cc1
InChIKey: COQXSRCZXFNFBG-RMKNXTFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.72, ALogP 4.16, HBA 2, HBD 0, PSA 17.3, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccn3-c3nnc(N4CCCC4)s3)CC2)cc1
InChIKey: UEOSSEYFEISYSB-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 438.56, ALogP 2.9, HBA 8, HBD 0, PSA 66.73, QED 0.61
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCN3CCOCC3)C=C2C1=O
InChIKey: BPEPEEWQMGLDAD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.6, ALogP 3.19, HBA 8, HBD 0, PSA 76.15, QED 0.46
Compound (SMILES): COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)cc1[N+](=O)[O-]
InChIKey: NWTSANXRJJFFQZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.97, ALogP 3.54, HBA 8, HBD 1, PSA 145.15, QED 0.31
Compound (SMILES): CCSC(=O)CCCCCCCCCCCO
InChIKey: HLIGAHGIIJHVTN-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 260.44, ALogP 4.16, HBA 3, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(CNc3ccc4c(c3)OCCO4)cc12
InChIKey: DYIQYJPWTWALCD-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 430.51, ALogP 4.81, HBA 7, HBD 2, PSA 81.43, QED 0.48
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: OYYTYUQHNVLXFT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.37, ALogP 3.53, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN3CCSc4ccccc43)CC2)cc1
InChIKey: MSDHNAXCQBLCFR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.52, ALogP 2.96, HBA 5, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): CCNc1nnc(-c2ccncc2)s1
InChIKey: SEAPAUSLGKJKMP-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 206.27, ALogP 2.03, HBA 5, HBD 1, PSA 50.7, QED 0.83
Compound (SMILES): O=C(Cn1nc(C(F)F)cc1C1CC1)NCCC1=CCCCC1
InChIKey: YBHBTNYDSLXDOX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.39, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)CC1
InChIKey: WLTQCVGMJFLDKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.57, ALogP 1.78, HBA 8, HBD 1, PSA 105.14, QED 0.7
Compound (SMILES): CCCCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: CRQXVMIKIMPCJM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.42, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COc1ccc2oc(C(=O)NNC(=O)c3ccc(F)cc3)c(C)c2c1
InChIKey: BPVFEDPHEDZMRE-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 342.33, ALogP 2.96, HBA 4, HBD 2, PSA 80.57, QED 0.72
Compound (SMILES): CCOc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1OCC(=O)O
InChIKey: CAYYODZSJCITEZ-UVTDQMKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.37, ALogP 3.49, HBA 5, HBD 2, PSA 108.23, QED 0.62
Compound (SMILES): O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O
InChIKey: UCVCAHPNPUXPBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.25, ALogP 2.09, HBA 7, HBD 3, PSA 125.3, QED 0.59
Compound (SMILES): COc1ccc(C(=O)C(Cc2cc(C(C)=O)ccc2OC)N2CCCC2)cc1
InChIKey: VDXOMZUQLPEOHI-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 381.47, ALogP 3.8, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: AXYVFXRWEMSECD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.62, ALogP 5.83, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): C#CCCCC(=O)Nc1ccccc1
InChIKey: JNOYSVJWTMTJEN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.24, ALogP 2.43, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2nnc(OC)c3ccccc23)cc1
InChIKey: GVQXVUVDNSTWKS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.41, ALogP 3.79, HBA 4, HBD 0, PSA 55.32, QED 0.71
Compound (SMILES): O=C(Nc1cccnc1)c1scc2c1OCCO2
InChIKey: AOCJTXXSCQUWJK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.29, ALogP 2.17, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](c3coc4ccccc4c3=O)C[C@@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: DZTHNYFKSBMUAM-RLWLMLJZSA-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 490.56, ALogP 2.99, HBA 7, HBD 1, PSA 92.45, QED 0.57
Compound (SMILES): COS(=O)(=O)[O-].C[n+]1c(-c2ccccc2)cn2c1-c1ccccc1C2
InChIKey: ZWNTWPTYOOFUMC-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.32, ALogP 3.01, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): CCC1CCC(NC2CCCCNC2=O)CC1
InChIKey: QWTSPAWSYVHWPV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.38, ALogP 2.21, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(c2c(Nc3cc(C)cc(C)c3)c(=O)c2=O)C1
InChIKey: CZNLSZKSOGJBJV-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 356.42, ALogP 2.42, HBA 6, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: IEPNMYCWMADKIL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.13, ALogP 2.24, HBA 4, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c(C)c1
InChIKey: OMZNYQYYUHKPGL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 404.5, ALogP 4.04, HBA 5, HBD 2, PSA 98.64, QED 0.49
Compound (SMILES): c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: UHZJZORNVAHDIO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.62, ALogP 3.83, HBA 9, HBD 0, PSA 75.86, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)cc1
InChIKey: SIORQOINYJRIRP-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 345.36, ALogP 1.86, HBA 5, HBD 3, PSA 109.67, QED 0.66
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(Cc2cccs2)c1=O
InChIKey: KIRKYHCRZUYCFV-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 301.38, ALogP 1.67, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=S)NCc1ccco1
InChIKey: LYXUSHHTEQYHOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.46, ALogP 3.18, HBA 3, HBD 3, PSA 66.3, QED 0.48
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)Cc2cccs2)c1
InChIKey: AVCVVBQRCPOUOC-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 274.35, ALogP 2.67, HBA 4, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
InChIKey: HHMZFUHUAVTIGQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.42, ALogP 3.54, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: RQATUKFWGOJNSF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 473.6, ALogP 2.76, HBA 6, HBD 2, PSA 118.8, QED 0.36
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)NCc1ccccc1Cl
InChIKey: JTDBGGFWGQKOGM-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 400.82, ALogP 3.56, HBA 6, HBD 1, PSA 82.82, QED 0.65
Compound (SMILES): Cc1cccc(Cl)c1OCCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: MAJKRHTXMLHNAF-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 269.77, ALogP 2.75, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): CN(C)CCN/C=C1\C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O
InChIKey: GADBSVOTOUONQT-XYOKQWHBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 376.44, ALogP 0.19, HBA 7, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): Cc1ccccc1OCCC(=O)OCC(=O)NC1CCCC1
InChIKey: GGZMCQLJQHKUBD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.37, ALogP 2.37, HBA 4, HBD 1, PSA 64.63, QED 0.79