lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1C=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C(=O)C12
InChIKey: FIHGMZOHBKERKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.4, ALogP 3.78, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: DUQRLXDSKYLGBN-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 507.64, ALogP 4.33, HBA 8, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): Cc1ccnc(NC(=O)CCS(=O)(=O)c2ccccc2)c1
InChIKey: BZXRGSJJFAACGP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.37, ALogP 2.19, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): ICCc1ccccc1
InChIKey: KVTHPKXDLVYNCH-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 232.06, ALogP 2.66, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIKey: JNMYHXDAWVTDMS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.3, ALogP 1.99, HBA 5, HBD 2, PSA 115.33, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)c1
InChIKey: SZCXPQJXNMCARW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.57, ALogP 4.77, HBA 6, HBD 1, PSA 76.41, QED 0.49
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: RNGMQVTVRDIZGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.3, ALogP 2.64, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: GXMUWFXTRXEMRW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  95660 nM (pChEMBL 4.019000053405762)
Descriptors: MW 416.5, ALogP 2.77, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)COc2cccc3ccccc23)C1
InChIKey: XVEVHEMDUBNXEZ-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 337.46, ALogP 4.65, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCN1CCCC1CNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21
InChIKey: PQANPRZTFIXLHM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.44, ALogP 2.05, HBA 6, HBD 1, PSA 80.37, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCl
InChIKey: YAYNEUUHHLGGAH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.78, ALogP 5.15, HBA 0, HBD 0, PSA 0, QED 0.34
Compound (SMILES): CN(C(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: AJPZJJBOISXYLJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 327.34, ALogP 2.28, HBA 5, HBD 0, PSA 65.07, QED 0.81
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: FXVGRPNJSDXZBY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.44, ALogP 5.52, HBA 3, HBD 2, PSA 42.85, QED 0.36
Compound (SMILES): NC(=O)COc1ncn(-c2ccccc2)n1
InChIKey: APJFLSKSNHXUSS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 218.22, ALogP 0.13, HBA 5, HBD 1, PSA 83.03, QED 0.79
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCC(C)CC4)cc3)c(=O)c2cc1OCC
InChIKey: GAQUSOIWNUHZQP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.65, ALogP 3.39, HBA 7, HBD 2, PSA 105.66, QED 0.37
Compound (SMILES): C=CCOc1ccc2c(c1)c(=O)cc(C(=O)O)n2CC
InChIKey: WFBUDHFYCAROCH-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 273.29, ALogP 2.28, HBA 4, HBD 1, PSA 68.53, QED 0.85
Compound (SMILES): COCCCNC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: OYGDEJQRFIXJSA-VMPITWQZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.73, ALogP 2.51, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cncc(Br)c1
InChIKey: FGDNPQGECCKYLW-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 483.34, ALogP 4.2, HBA 4, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1n[nH]c(-c3ccccc3)n1)C2=O
InChIKey: ULNMORBTPODQLA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 334.29, ALogP 1.97, HBA 5, HBD 2, PSA 116.25, QED 0.71
Compound (SMILES): C=CCNC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: KISPWBYSMDMDOK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.31, ALogP 5.7, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)sc(=O)c2c1OC
InChIKey: GHXLBNFVXSCRIX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.47, ALogP 2.18, HBA 7, HBD 2, PSA 124.79, QED 0.65
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccoc1C
InChIKey: MEKSORXMAPAQHP-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 418.52, ALogP 5.26, HBA 6, HBD 1, PSA 72.95, QED 0.41
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1
InChIKey: SVOGNXVRUUPPQG-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 314.73, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C(N1CCCC1)C12CC3CC(C1)CC(C(=O)N1CCCC1)(C3)C2
InChIKey: SJQWBEGMPWXTJJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.47, ALogP 2.82, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C(c1ccccc1F)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: XJTBCNABBIYXFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.44, ALogP 2.72, HBA 4, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)no1
InChIKey: CRIYKDKJUXDZHU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.82, ALogP 3.03, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): COc1ccc(-n2nc([N+](=O)[O-])c(NCCc3cccc(C)c3)[n+]2[O-])cc1
InChIKey: HHODGBWANWRKBA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.38, ALogP 2.39, HBA 7, HBD 1, PSA 109.16, QED 0.3
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3ccco3)n2C)cc1
InChIKey: KUSXDXIUJLLLEI-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 329.38, ALogP 3.06, HBA 7, HBD 0, PSA 70.15, QED 0.51
Compound (SMILES): CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)NC1=NCCS1
InChIKey: ZOLVICWTDRDZIC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 404.52, ALogP 1.79, HBA 8, HBD 2, PSA 101.27, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2)nc2nc(N3CCCCC3)sc12
InChIKey: NQUARGOVHABFHH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.87, ALogP 4.7, HBA 5, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): O=C(O)c1cccc(NC(S)=NC(NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1
InChIKey: ROYRRLXVBMHJCO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 58640 nM (pChEMBL 4.230000019073486)
Descriptors: MW 491.74, ALogP 4.12, HBA 5, HBD 4, PSA 133.93, QED 0.12
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: HIHAGLHIENBLBC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.34, ALogP 4, HBA 6, HBD 0, PSA 87.26, QED 0.4
Compound (SMILES): Cc1nc2cccc(C(=O)NCc3ccccc3)c2o1
InChIKey: FYOHQZFLCBCAHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 45510 nM (pChEMBL 4.340000152587891)
Descriptors: MW 266.3, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Nc1nnc(Cc2ccccc2)s1
InChIKey: HKTCSEFOSVTSQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 191.26, ALogP 1.71, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: SYAWVZIMRVSBCH-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 421.48, ALogP 4.52, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): CC1=C(C(=O)Nc2cc(-c3cccc(F)c3)[nH]n2)C2(CCCCC2)OC1=O
InChIKey: JTMUVEIMTBJTEP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.4, ALogP 3.73, HBA 4, HBD 2, PSA 84.08, QED 0.81
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccccc1Cl
InChIKey: UHIWVKZCJPLNNG-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 = 83.12 nM (pChEMBL 7.079999923706055)
Descriptors: MW 299.72, ALogP 2.26, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): Cc1cc(F)ccc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O
InChIKey: JPWDKZJMLXXCNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.28, ALogP 3.38, HBA 5, HBD 1, PSA 73.63, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1Sc1ccc(Cl)cc1
InChIKey: ZOFGRWIFFHMFBP-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 330.84, ALogP 4.52, HBA 3, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1
InChIKey: VOWJNYKEDNQRFY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 3.38, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1
InChIKey: HGJYZBGSVKVNCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.43, ALogP 0.92, HBA 6, HBD 2, PSA 114.04, QED 0.8
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
InChIKey: ZKZQTPBSQPSAEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.56, ALogP 2.43, HBA 8, HBD 1, PSA 88.83, QED 0.61
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)c1ccc2ccccc2c1
InChIKey: ZXZRLLLGMUSORB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 316.32, ALogP 3.54, HBA 5, HBD 1, PSA 80.91, QED 0.63
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: NARMKXDTFISCEP-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 430.61, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)NCc1cccs1
InChIKey: PYQFFGPAMRFKPT-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 316.43, ALogP 1.58, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CN(C(=O)c1cc2sccc2n1C)C1CCCCC1
InChIKey: AKTYXVQVZJLCEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.41, ALogP 3.64, HBA 3, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): COC(=O)c1ccc2c(O)nc(CSc3nc(C)cs3)nc2c1
InChIKey: OPZZUNMQCHTJQL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.42, ALogP 3.18, HBA 8, HBD 1, PSA 85.2, QED 0.57
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccccc1
InChIKey: MIVHNZPPALTKLQ-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6156 nM (pChEMBL 5.210999965667725)
Descriptors: MW 375.85, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccn1
InChIKey: NNVDYPYKBCBNOQ-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 383.43, ALogP 2.38, HBA 8, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1
InChIKey: JMAFOPUOSLOMFZ-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 512.4, ALogP 5.63, HBA 5, HBD 1, PSA 82.85, QED 0.33
Compound (SMILES): COCCN(CCOC)C(S)=Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIKey: CHDSBIKKBNSYHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.54, ALogP 1.76, HBA 5, HBD 1, PSA 71.44, QED 0.4
Compound (SMILES): CC1CCN(C(=S)NC(=O)c2ccco2)CC1
InChIKey: LAZAFFWMQHRUGW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.34, ALogP 2.03, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): O=C(CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: XGVCVYCIQUITEF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.29, ALogP 4.2, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1ccc(-n2ncc3c(NCCN4CCOCC4)ncnc32)cc1
InChIKey: QHEAREBENILWNA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.41, ALogP 1.57, HBA 8, HBD 1, PSA 77.33, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(C)Oc3ccccc3)ccc21
InChIKey: XFOPMBWNWDGTCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.44, ALogP 5.22, HBA 3, HBD 1, PSA 43.26, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIKey: AHLXBWQTVFQTKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.52, ALogP 3.94, HBA 3, HBD 1, PSA 31.4, QED 0.82
Compound (SMILES): O=C(O)CCC(N=C(S)Nc1ccccc1)C(=O)O
InChIKey: BKDFTHVYEAKALU-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 282.32, ALogP 1.7, HBA 3, HBD 4, PSA 98.99, QED 0.36
Compound (SMILES): Cc1cccc(N=C(S)N2CC3CC(C2)c2cccc(=O)n2C3)c1C
InChIKey: PFIFUPREXYRZHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.49, ALogP 3.5, HBA 3, HBD 1, PSA 37.6, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: HXHSHWODERBECC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 3.97, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: UPVARWBUHFZDEM-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 447.53, ALogP 2.34, HBA 5, HBD 0, PSA 70.16, QED 0.68
Compound (SMILES): COc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1
InChIKey: AHSBTNFXEGYPFK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.37, ALogP 1.7, HBA 9, HBD 1, PSA 107.96, QED 0.67
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(C2CC2)on1
InChIKey: VFMFZQWPRNJRGW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.3, ALogP 1.57, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(OC)c1
InChIKey: XDMPLDPCSBZJRL-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 347.37, ALogP 1.51, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): CC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1
InChIKey: SEFWOOOGFLQWMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.45, ALogP 4.76, HBA 3, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1
InChIKey: GKNPNQFHRJOMLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.55, ALogP 3.76, HBA 8, HBD 1, PSA 83.03, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)N4CCc5ccccc5C4)cc3N(C)C2=O)cc1
InChIKey: KCSNONFBWLHDKS-MYYYXRDXSA-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 456.57, ALogP 5, HBA 4, HBD 0, PSA 49.85, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: PTZVGDFXOUYSCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.6, ALogP 2.22, HBA 8, HBD 2, PSA 134.77, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)ccc12
InChIKey: KTWFXIFKIBGVNZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.47, ALogP 1.99, HBA 7, HBD 0, PSA 98.52, QED 0.54
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(OC)c1
InChIKey: NDHQXIIVAUUZKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.33, ALogP 0.48, HBA 5, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): O=C1c2ccccc2NC2(CCCC2)N1N=C1CCCC1
InChIKey: GLOJOZSMLUKOKD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.38, ALogP 3.75, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): COC(=O)CSc1snnc1-c1ccc(Cl)cc1Cl
InChIKey: ZRECDRIASQYTMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.24, ALogP 3.78, HBA 6, HBD 0, PSA 52.08, QED 0.63
Compound (SMILES): Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1
InChIKey: MGCMCKRZIUFXEY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.48, ALogP 3.61, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccc(Br)cc2C(=S)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: QAKYOXKYSJBVMO-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 508.35, ALogP 4.95, HBA 7, HBD 0, PSA 115.82, QED 0.18
Compound (SMILES): Cc1ccc2nc(NC3=NC4(CCCC4)C4=C(CCCC4=O)N3)oc2c1
InChIKey: ROBCWOKJNCDQED-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 21114.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 350.42, ALogP 3.83, HBA 6, HBD 2, PSA 79.52, QED 0.82
Compound (SMILES): Cc1nnn(C23CC4CC(CC(C(=O)NN)(C4)C2)C3)n1
InChIKey: CCNAXTVWIKMWOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.34, ALogP 0.27, HBA 6, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)nc3)sc2c1
InChIKey: SZWBBEAJLGVDPH-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.84, ALogP 3, HBA 6, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccco2)cc1
InChIKey: ZBALSUWLYMYBCQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.35, ALogP 4.34, HBA 4, HBD 0, PSA 76.59, QED 0.51
Compound (SMILES): CCCCC(Sc1ccc2nnc(-c3ccccn3)n2n1)C(=O)O
InChIKey: YWZBLTAFSBKNAZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 343.41, ALogP 2.92, HBA 7, HBD 1, PSA 93.27, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1)n1cc(P(=S)(c2ccccc2)c2ccccc2)c2ccccc21
InChIKey: MOGNDMBUDSSFHH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 69304.8 nM (pChEMBL 4.159999847412109)
Descriptors: MW 466.55, ALogP 5.16, HBA 3, HBD 1, PSA 34.03, QED 0.36
Compound (SMILES): COc1ccc2c(c1)Oc1ncn(CCN3CCOCC3)c(=N)c1C2c1ccc(OC)c(OC)c1
InChIKey: VTYJPEJVKQZVIL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 19400.8 nM (pChEMBL 4.710000038146973)
Descriptors: MW 478.55, ALogP 3.01, HBA 9, HBD 1, PSA 91.06, QED 0.44
Compound (SMILES): NCC(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1
InChIKey: ITNCYPYTFKVCFI-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: PUBCHEM_BIOASSAY: Platelet Aggregation Secondary Assay for Inhibitors of Platelet Integrin alphallb-beta3. (Class of assay: confirmatory) 
Measurement: Potency = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 385.45, ALogP 0.12, HBA 9, HBD 3, PSA 117.65, QED 0.58
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(C)cc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: YIWUANKHDXPIDR-FCQAQLMYSA-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 429.54, ALogP 2.22, HBA 7, HBD 0, PSA 79.28, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1N2
InChIKey: LLVCJYBCDMKVPS-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.27, ALogP 4.82, HBA 4, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)N2CC=C(c3ccccc3)CC2)ccc1C
InChIKey: JDDOFJFMUWAPCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.62, ALogP 4.14, HBA 4, HBD 1, PSA 69.72, QED 0.65