lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccs1
InChIKey: RNFCDAVLOATCEH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.38, ALogP 4.74, HBA 5, HBD 0, PSA 56.51, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccnc2)cc1
InChIKey: OIVYPJNWXDECMY-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 444.6, ALogP 5.71, HBA 3, HBD 2, PSA 53.18, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIKey: OKWDYJUFZPMIIC-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 396.38, ALogP 1.53, HBA 7, HBD 2, PSA 118.35, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: JUJOJHVPQCVOEB-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 499.88, ALogP 6.07, HBA 5, HBD 1, PSA 81.18, QED 0.34
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)CCN2CCCCC2=O)C1
InChIKey: QAOKPURZZQIIGF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.51, ALogP 3.54, HBA 4, HBD 1, PSA 67.23, QED 0.82
Compound (SMILES): N#Cc1ccsc1NC(=O)CSc1nc[nH]n1
InChIKey: CIGJKHKRKNOOAB-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 265.32, ALogP 1.47, HBA 6, HBD 2, PSA 94.46, QED 0.82
Compound (SMILES): CCCCC(=O)Nc1nc2c(OC)cc([N+](=O)[O-])cc2s1
InChIKey: HWVJPAXZJSPZIK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.35, ALogP 3.34, HBA 6, HBD 1, PSA 94.36, QED 0.65
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc32)cc1
InChIKey: FKKAMXNRHZMICI-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 429.48, ALogP 2.32, HBA 9, HBD 0, PSA 81.43, QED 0.48
Compound (SMILES): Cc1ccccc1C(OCCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIKey: YESYPKIBFTTXAQ-BTJKTKAUSA-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 325.5, ALogP 5.22, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1cc(-c2nc(Cc3ccccc3Cl)no2)cc(OC)c1OC
InChIKey: FKRPSSAYNWDTIM-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 360.8, ALogP 4.01, HBA 6, HBD 0, PSA 66.61, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2nnc3n2CCS3)cc1
InChIKey: SCZCCLLRPKGGNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.4, ALogP 2.82, HBA 6, HBD 1, PSA 69.04, QED 0.83
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Cl)cc2)c1
InChIKey: KKTQXVLRARBBCA-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 407.88, ALogP 3.79, HBA 6, HBD 1, PSA 81.7, QED 0.7
Compound (SMILES): CCc1ccc(N2C(=O)CSC23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc1
InChIKey: VHTMUPVJMXSUKF-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 432.52, ALogP 4.87, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1ccccc1-n1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21
InChIKey: IQBONHKOCWEXPI-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 361.4, ALogP 4.81, HBA 4, HBD 1, PSA 60.69, QED 0.57
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: XLPBGQOASFVLIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.38, ALogP 3.72, HBA 5, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: FAEIIJMDTCSXCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.45, ALogP 3.41, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): C=CCC(=O)N1CCCC(CCC(=O)NCc2ccccc2F)C1
InChIKey: FNJQSKMYOZWQNY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.42, ALogP 3.04, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)N1CCOCC1
InChIKey: ZHIKXTBCGXMQAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.41, ALogP 1.88, HBA 7, HBD 0, PSA 72.62, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1
InChIKey: XHKHKHICMOJJOS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.35, ALogP 2.73, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCCC1=CCCCC1
InChIKey: AWMWIHBPICIQEQ-VAWYXSNFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.39, ALogP 3.72, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1
InChIKey: KOQSNCSVBIHWGI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.5, ALogP 4.07, HBA 4, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): COc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2
InChIKey: QUAPPCXFYKSDSV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)nc1-c1ccccc1
InChIKey: BYJJDLPRMQDFBK-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 419.46, ALogP 3.92, HBA 6, HBD 1, PSA 96.44, QED 0.5
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2cccc(Cl)c2Cl)s1.[Cl-]
InChIKey: NRIAUTKQHZAHMU-UHFFFAOYSA-M
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 443.38, ALogP 6.45, HBA 4, HBD 1, PSA 38.03, QED 0.36
Compound (SMILES): COc1cc(C(=O)NCC(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc(OC)c1OC
InChIKey: TZSGFYFBHZLCHV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.48, ALogP 2.51, HBA 7, HBD 2, PSA 103.71, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIKey: QMKGGZQMYRUHPF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): O=C(CSc1nnc(O)n1C1CC1)c1ccc2c(c1)OCCO2
InChIKey: ZHFWKXKTBLOJAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.37, ALogP 2.06, HBA 8, HBD 1, PSA 86.47, QED 0.66
Compound (SMILES): CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIKey: XXOKCPKPRDCMPB-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 425.31, ALogP 4.74, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccn2)cc1
InChIKey: CNRONUBWSLVIOZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.5, ALogP 0.98, HBA 5, HBD 2, PSA 108.47, QED 0.68
Compound (SMILES): O=C(NC1CCCCCCC1)c1cccs1
InChIKey: NYDZNLWERBFFRH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.37, ALogP 3.59, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1cccc(OCCn2c(SCC(N)=O)nc3ccccc32)c1
InChIKey: IWLHCGICRIXLEC-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 341.44, ALogP 3, HBA 5, HBD 1, PSA 70.14, QED 0.67
Compound (SMILES): CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIKey: RZXWZGOKWLJYFR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 29370 nM (pChEMBL 4.53000020980835)
Descriptors: MW 322.34, ALogP 0.84, HBA 6, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(S)=Nc1ccccc1
InChIKey: WMQJWVGNEVETKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.54, ALogP 5.67, HBA 2, HBD 2, PSA 44.28, QED 0.24
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)NC(=O)NC1CCCCC1
InChIKey: FPITWUZJJCTHGH-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 357.5, ALogP 3.1, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O
InChIKey: FMBJYNQCWAYJRD-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 486.96, ALogP 2.31, HBA 7, HBD 2, PSA 111.43, QED 0.43
Compound (SMILES): COc1ccc(-c2[nH]nc(C)c2-c2cc(OC)ccc2O)cc1
InChIKey: AOTWTCLFGRCJOV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.35, ALogP 3.77, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): CSc1nc(C)cc(-n2ccc(=O)[nH]c2=O)n1
InChIKey: JIPJBTDXKJPUEH-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 250.28, ALogP 0.35, HBA 6, HBD 1, PSA 80.64, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1ccccc1
InChIKey: GFVBPDVQAUJJNQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.46, ALogP 5.81, HBA 4, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3cccc(C)c3)cc21
InChIKey: BOWQQSZRFKWLCI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 390.53, ALogP 2.97, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COC(c1ccccc1Br)C(C)/C=C/CCO
InChIKey: YXRMVXHKSKJZSV-FNORWQNLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.21, ALogP 3.71, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): COC(=O)c1sccc1NC(=O)/C=C\c1ccc(Cl)cc1Cl
InChIKey: CZQWRFCCMCNYGC-HYXAFXHYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.23, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C/C(=C\c1ccccc1)CN(C)CCN(C)C
InChIKey: HUDDLZLXYHUOSJ-WYMLVPIESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 232.37, ALogP 2.58, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1ccc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c([N+](=O)[O-])c1
InChIKey: XQGBDKJWJOZSKQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.78, ALogP 3.59, HBA 6, HBD 1, PSA 99.93, QED 0.58
Compound (SMILES): O=c1cc(-c2ccccc2)n2c(SCc3ccccc3)nnc2[nH]1
InChIKey: NQTPWBAUKNOFQI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.4, ALogP 3.38, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): COc1ccc(-[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: KMTBKDUQCYCVCZ-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.43, ALogP 4.17, HBA 2, HBD 0, PSA 18.04, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCCC3)no2)cc1OC
InChIKey: VKIIJSYZDVLMGV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.38, ALogP 3.42, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): CCCCCCNc1nc(-c2ccc(OC)cc2)c(CCC(=O)O)s1
InChIKey: HUYMXMIEXDABLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.5, ALogP 4.83, HBA 5, HBD 2, PSA 71.45, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIKey: PQPNQDHOIZFCMF-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.38, ALogP 3.88, HBA 4, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): COC(=O)COc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1
InChIKey: FDAHEHBUYSOXNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.33, ALogP 3.02, HBA 6, HBD 0, PSA 74.97, QED 0.52
Compound (SMILES): C=CCc1ccc(OCCOc2cccc3ccc(C)nc23)c(OC)c1.O=C(O)C(=O)O
InChIKey: QJWAMEALBLGOKT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.43, ALogP 4.74, HBA 4, HBD 0, PSA 40.58, QED 0.44
Compound (SMILES): Cc1nnc(SCC(=O)NCc2ccc(Cl)cc2)nc1O
InChIKey: DKAMYPNBJMOOQM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.79, ALogP 1.95, HBA 6, HBD 2, PSA 88, QED 0.82
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2c(Cl)cncc2Cl)cc1
InChIKey: DZXOUGCEFLOURP-CNHKJKLMSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of NOX1: HEK/293 IC50 Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.2, ALogP 3.9, HBA 4, HBD 1, PSA 40.52, QED 0.69
Compound (SMILES): Nn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIKey: GTAFHHZGFFJQEZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 2.49, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): C=CCC1(O)C(=O)N2C(=C1C(=O)N1CCOCC1)c1ccccc1CC2(C)C
InChIKey: CCZFHUGYJFXSKK-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 382.46, ALogP 1.74, HBA 4, HBD 1, PSA 70.08, QED 0.81
Compound (SMILES): COC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1
InChIKey: UPQFYLNZWNESLX-GHTZIAJQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.4, ALogP 3.24, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1C
InChIKey: MCDCNDFQNJRFDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.88, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(C(=O)N2CCc3ccccc32)ccn1
InChIKey: KSABOQWJWSNFOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.37, ALogP 3.58, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: HHCWLTJSEKHBIC-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 373.5, ALogP 2.78, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): N=C1C=CC(=C(c2cccc(N)c2)c2cccc(N)c2)C=C1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: OILMTGAXBCPFHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CC4CCCO4)C3c3ccco3)ccc2O1
InChIKey: NRJXBYNNCBGZQJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 69891 nM (pChEMBL 4.159999847412109)
Descriptors: MW 409.44, ALogP 3.36, HBA 6, HBD 1, PSA 89.21, QED 0.76
Compound (SMILES): CCCC1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIKey: GIMFMMZYZOBIBJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): C=CCN1CC2(c3ccccc3)CN(CC=C)CC(c3ccccc3)(C1)C2=O
InChIKey: WHEXNEYOIKNLHZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 372.51, ALogP 3.43, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: HRGJENPCCOFHBG-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 432.55, ALogP 4.39, HBA 4, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(=O)[nH]c1=O
InChIKey: BBEMYYMSZFZJLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.01, ALogP 4.08, HBA 7, HBD 2, PSA 123.31, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RVDXRLVSOAJLAS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.37, ALogP 1.18, HBA 6, HBD 3, PSA 147.51, QED 0.51
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: BMASKJDSVXPXDX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 342.46, ALogP 3.38, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(C)cc1
InChIKey: YPIAKRTZWKXCLS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.69, ALogP 4.95, HBA 6, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): CCCOc1ccc(CNC(=O)C2CCCN(c3nc4c(C)cc(C)cc4s3)C2)cc1
InChIKey: MBTAHDQMMQUSJT-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 437.61, ALogP 5.23, HBA 5, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)OCO2
InChIKey: LUSZGTFNYDARNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 138.12, ALogP 1.12, HBA 3, HBD 1, PSA 38.69, QED 0.58
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: CWMIRIPYLCPVHY-CQSZACIVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.39, ALogP 2.74, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)s2)c1C
InChIKey: ZEAVJMUYBBPJAZ-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 309.42, ALogP 2.97, HBA 6, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(OCC)c1
InChIKey: OPQKIVHATIKTHV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 4.4, HBA 4, HBD 1, PSA 68.65, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: WOLSHNAIICIHSF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.44, ALogP 3.42, HBA 6, HBD 1, PSA 78.66, QED 0.53
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1
InChIKey: GYEZAZIFHRSDBJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.35, ALogP 2.57, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCNC(=O)c1nn(-c2ccccc2C)nc1CO
InChIKey: QAOHCUJYPWJGRO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.3, ALogP 0.82, HBA 5, HBD 2, PSA 80.04, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc3ccc(Cl)cc3n2OC(C)C(=O)O)cc1
InChIKey: CCHSVFWARMTYNG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.77, ALogP 3.57, HBA 4, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc2[nH]c(O)nc2c1
InChIKey: IKAHRCJFMZJUPE-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 381.18, ALogP 2.77, HBA 6, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): CC(Cn1cnc2ccccc21)C(=O)O
InChIKey: NIIJKDXDTQPYOQ-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 204.23, ALogP 1.76, HBA 3, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(NC(C)(C)C)o2)cc1
InChIKey: QBXGACMVBRISRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.41, ALogP 5.23, HBA 4, HBD 1, PSA 47.29, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1F
InChIKey: ZEUBXAROUJFENO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 497.33, ALogP 4.59, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1csc(-c2cccnc2)n1
InChIKey: JRTNIMNKOOIVRM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.26, ALogP 3.59, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): Cc1cc(O)cc(=O)n1CCc1ccccc1
InChIKey: CQJWDBBIQCWNAE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 229.28, ALogP 2.11, HBA 3, HBD 1, PSA 42.23, QED 0.88