lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIKey: BOLLKYHJVPKZOI-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 393.51, ALogP 2.84, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCc1nc(Nc2ccc3nccnc3c2)c2oc3ccccc3c2n1.Cl
InChIKey: NFXCZNNGUPDGGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.37, ALogP 4.63, HBA 6, HBD 1, PSA 76.73, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCNC2=O)cc1C
InChIKey: LQUGZYRELKTYGP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.34, ALogP 1.7, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CN1CCCN(S(=O)(=O)c2cccc(C#N)c2)CC1.Cl
InChIKey: AFDLOZDTYIYZGI-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 279.37, ALogP 0.88, HBA 4, HBD 0, PSA 64.41, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cc(-c2ccccc2Cl)on1
InChIKey: SUYCRSGODVYOCV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.2, ALogP 5.4, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): COc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1
InChIKey: RYYBUTNUEKNHTK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 1.58, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): CCCCC(=O)Nc1cnc(NC(=O)c2ccco2)cc1C
InChIKey: WIFKSOCBPCMRQW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.35, ALogP 3.36, HBA 4, HBD 2, PSA 84.23, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC(CN2CCCC2)CC1
InChIKey: CXDLLPYXDIYLGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.43, ALogP 3.33, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): C=CCn1c(C)cc(C(=O)Cn2c(C(C)O)nc3ccccc32)c1C
InChIKey: WYSMSDUKWLVLFR-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 337.42, ALogP 3.58, HBA 5, HBD 1, PSA 60.05, QED 0.55
Compound (SMILES): CCOc1ccccc1N1C(=O)CC(=O)NC1=O
InChIKey: YMFBSELPKUMNJN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 248.24, ALogP 1.06, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1/C=C1/SC(=O)NC1=O
InChIKey: MRKDEQDHPMKWGK-UKTHLTGXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.37, ALogP 2.16, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12
InChIKey: BXUDTPJQXZXHND-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.35, ALogP 4.45, HBA 4, HBD 1, PSA 80.65, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)c1
InChIKey: MFZPUMWKTQWUFZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.45, ALogP 3.51, HBA 7, HBD 1, PSA 85.84, QED 0.52
Compound (SMILES): C=CCNc1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: ZJYAIYBGIBSHSO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.35, ALogP 3.61, HBA 5, HBD 2, PSA 67.27, QED 0.7
Compound (SMILES): O=C(O)/C=C\c1cccc(-n2nnnc2SCc2ccccc2F)c1
InChIKey: MPKUAGVSRWIZKD-HJWRWDBZSA-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 356.38, ALogP 3.19, HBA 6, HBD 1, PSA 80.9, QED 0.54
Compound (SMILES): O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O
InChIKey: ZZINNIZBKBQXQM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 506.38, ALogP 0.8, HBA 7, HBD 4, PSA 161.21, QED 0.19
Compound (SMILES): O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCCCC2)Nc1ccccc1Cl
InChIKey: JCWRMNCGNLXZFW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.91, ALogP 4.8, HBA 3, HBD 1, PSA 61.77, QED 0.76
Compound (SMILES): CSC(=CC(=O)c1ccccc1)SC
InChIKey: BKRQPGGEQSTJFK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.35, ALogP 3.44, HBA 3, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc2C)c(C)c1
InChIKey: KASQKWYUPNRZQV-MDWZMJQESA-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 438.52, ALogP 5.2, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(CN3C(=O)CN=C(c4ccccc4)c4cc(Cl)ccc43)c(C)o2)cc1
InChIKey: SQQLLUDACWFYFM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.95, ALogP 6, HBA 4, HBD 0, PSA 58.7, QED 0.38
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3ccccc3)c3ccccc3c2=O)cc1OC
InChIKey: LQAMHZXLAZCLRS-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 399.45, ALogP 4.3, HBA 5, HBD 0, PSA 57.53, QED 0.45
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NC(CCSC)C(=O)O)cc1
InChIKey: BGLRPLRHEHOFDU-ZHZULCJRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 458.54, ALogP 2.8, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: QBPCCIMUDKGFNM-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 471.53, ALogP 3.72, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: IDXAHHXMINTARL-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 430.42, ALogP 4.67, HBA 6, HBD 2, PSA 99.03, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)cc2)cc1
InChIKey: FPKUUVIVQIXEJZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2407 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.41, ALogP 1.95, HBA 4, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): CCc1nc2scc(-c3ccccc3)c2c(=O)n1N
InChIKey: SIIVRAZFWLHCBU-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 271.35, ALogP 2.4, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): CC1CCC(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIKey: SQUICWHZPHIFGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.45, ALogP 3.99, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)cc1
InChIKey: CRCONDHYBDJTEW-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.5, ALogP 3.88, HBA 5, HBD 3, PSA 116.33, QED 0.43
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.Cl
InChIKey: CXDTURBNAVTGFQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 536.09, ALogP 4.66, HBA 6, HBD 1, PSA 96.02, QED 0.44
Compound (SMILES): CC(C)COc1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1
InChIKey: RHWMGAPRTSSTAJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.47, ALogP 3.72, HBA 5, HBD 1, PSA 87.9, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN=C3CCC1.Cl
InChIKey: OJPZINLQGSWKCZ-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 224.31, ALogP 3.09, HBA 2, HBD 0, PSA 17.29, QED 0.65
Compound (SMILES): Nn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccc(OC(F)F)cc1
InChIKey: RWXZKHSBCIAOEJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.42, ALogP 1.97, HBA 9, HBD 3, PSA 137.3, QED 0.36
Compound (SMILES): CN1CCC/C1=C1/C(=O)N(c2ccccc2)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: KJUCZCTVLSFYIV-ZCXUNETKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.88, ALogP 3.8, HBA 4, HBD 2, PSA 77.04, QED 0.74
Compound (SMILES): COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccnc2)cc1
InChIKey: UCYYROBJRXPNHX-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 465.51, ALogP 4.58, HBA 5, HBD 0, PSA 79.81, QED 0.37
Compound (SMILES): O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIKey: GPJBTONXLQMJLQ-APTRMMRNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.03, ALogP 3.38, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1cc(C)cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1
InChIKey: BNRSKNSQFJYJDD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.55, ALogP 3.35, HBA 6, HBD 2, PSA 113.93, QED 0.65
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(Br)c1
InChIKey: YJAWINVODPPIOH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 353.29, ALogP 4.41, HBA 4, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): CN(C)CCCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1
InChIKey: PKJSSSRJJJWVKY-XLNRJJMWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 462.51, ALogP 3.69, HBA 6, HBD 2, PSA 117.72, QED 0.21
Compound (SMILES): Cc1ccc(OCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C
InChIKey: SCPZMRMRAPUSMM-UXBLZVDNSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.38, ALogP 3.42, HBA 4, HBD 1, PSA 81.47, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2nc(-c3nnn(-c4cc(C)ccc4C)c3C)ns2)c1
InChIKey: FWMJGYXVTOAFFU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.5, ALogP 4.27, HBA 7, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): COc1cccc(-c2noc(C3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)c1
InChIKey: GJMNQFIIQKBRGC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.94, ALogP 4.28, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1cccc(F)c1)NCc1ccccc1
InChIKey: VSJSPOUGPIVDJE-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 405.5, ALogP 4.63, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CN1CCN(C(CNC(=O)C(=O)Nc2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: KPPMFZSYJYCBTN-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 401.9, ALogP 1.78, HBA 5, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(N)cc(=O)nc2SCC(=O)NC2CCCCC2)cc1C
InChIKey: VEYJQBXUZSQDDZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.52, ALogP 2.97, HBA 6, HBD 2, PSA 90.01, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: NBVDHYKUWJEWRN-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 471.58, ALogP 3.21, HBA 6, HBD 0, PSA 92.83, QED 0.53
Compound (SMILES): Clc1ccc(CN2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: OBKYREAEPMNVOJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.29, ALogP 5.25, HBA 2, HBD 1, PSA 31.92, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)c(OC)c1
InChIKey: NBOBTKOZMVUXSW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.36, ALogP 3.92, HBA 5, HBD 1, PSA 73.59, QED 0.76
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)NCc1ccc(C(=O)O)cc1
InChIKey: BXGZDQAFFSEREH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.34, ALogP 1.43, HBA 4, HBD 2, PSA 95.94, QED 0.86
Compound (SMILES): O=C(Nc1ccc2snnc2c1)N1CCN(c2ccccc2)CC1
InChIKey: FFLVDHOMQBCRBY-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 339.42, ALogP 3.05, HBA 5, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1sc2c(c1C(N)=O)CCN(Cc1ccccc1)C2.Cl
InChIKey: VLDZDGVREMQJAD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.48, ALogP 3, HBA 4, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2c1C
InChIKey: UJPUDCTYWVIBBF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.55, ALogP 2.22, HBA 7, HBD 0, PSA 92.7, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1
InChIKey: MLPXPPLGWZXFOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.51, ALogP 2.46, HBA 5, HBD 2, PSA 104.39, QED 0.77
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N2CCCc3ccccc32)n1
InChIKey: YRZYRDKRGWZLAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.45, ALogP 3.21, HBA 5, HBD 1, PSA 66.32, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)NC2CCN(C(S)=Nc3ccccc3C)CC2)cc1
InChIKey: YVNHAQGRKHZPEJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.54, ALogP 4.21, HBA 3, HBD 2, PSA 53.93, QED 0.45
Compound (SMILES): O=C(CSc1nnc2ccccn12)Nc1ccccc1C(=O)NC1CC1
InChIKey: WEEYWDBOXOAQDK-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 367.43, ALogP 2.35, HBA 6, HBD 2, PSA 88.39, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc(SC#N)cc1C
InChIKey: HQSKFVIMLMHPJD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.3, ALogP 2.92, HBA 3, HBD 1, PSA 52.89, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccccn2)C3)cc1
InChIKey: OTMDCBNLQFFZGI-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 337.42, ALogP 2.83, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): COC(=O)Cn1nc(-c2ccccc2)c2cc(Cl)ccc21
InChIKey: TZVZXRZHDGWIGN-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 300.75, ALogP 3.53, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): O=C(CCCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1
InChIKey: AZOLWIFGYAOYTE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.5, ALogP 3.97, HBA 4, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: GBMBOMLTRZRBAQ-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 378.43, ALogP 1.78, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1
InChIKey: HUEPGEONVPFRTN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.91, ALogP 4.11, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: ONFMABKKKNQESI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.55, ALogP 3.47, HBA 7, HBD 2, PSA 96.39, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)CN(C)C(=O)c3ccccc32)cc1
InChIKey: MLCNVLXJADLPGA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.39, ALogP 1.95, HBA 4, HBD 1, PSA 86.79, QED 0.84
Compound (SMILES): O=C(Nc1sccc1C(=O)N1CCOCC1)c1cccnc1
InChIKey: BHZAFPWRWZHWSJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 317.37, ALogP 1.87, HBA 5, HBD 1, PSA 71.53, QED 0.94
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C\C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)[C@@H](CO)O1
InChIKey: DFAJNIRHBRNCAO-VVTGKFJGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.46, ALogP 1.46, HBA 9, HBD 1, PSA 112.88, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: SNRPCELEJVOXCY-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 362.45, ALogP 2.21, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): Cc1cc(C)n(CC(O)COCc2ccco2)n1
InChIKey: KGAVXNVAZPQKGX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 250.3, ALogP 1.67, HBA 5, HBD 1, PSA 60.42, QED 0.85
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1N1CCCCC1
InChIKey: OZYFPYKYSRZDLS-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 271.3, ALogP 3.34, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): O=C(NCCC1=CCCCC1)C(=O)c1c[nH]c2ccccc12
InChIKey: AEXWVMDZJAVOMR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.37, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): CN1CCN(NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: OTDXIZVTZSQMNE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.18, ALogP 1.89, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)Nc1ccccc1
InChIKey: PANVXSQNLMFWCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.43, ALogP 3.94, HBA 5, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): Cc1ccnc(NC(=O)COC(=O)c2ccc(F)cc2F)n1
InChIKey: FLOHFIMRDCBMOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.26, ALogP 1.86, HBA 5, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): Cc1ccc2sc(N(Cc3cccnc3)C(=O)Cc3ccccc3)nc2c1C
InChIKey: MXXILQMBQVNNMC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.51, ALogP 5.08, HBA 4, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: PUIXVPOFMZWOCB-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 437.54, ALogP 4.16, HBA 7, HBD 1, PSA 56.9, QED 0.52
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: GDWULTXUANATMI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 2.94, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCOCC1
InChIKey: ABDMYRRFJWCLEL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.37, ALogP 1.96, HBA 6, HBD 1, PSA 80.76, QED 0.86
Compound (SMILES): Cc1cc[n+]2cc(-c3cccc([N+](=O)[O-])c3)c(-c3cccc([N+](=O)[O-])c3)cc2c1.[Br-]
InChIKey: SDBRZIQEEUPRCI-UHFFFAOYSA-M
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 386.39, ALogP 4.88, HBA 4, HBD 0, PSA 90.38, QED 0.28
Compound (SMILES): CCn1c(S)nnc1-c1nn(-c2ccccc2)ccc1=O
InChIKey: KJYNRCUUXAKNHR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.36, ALogP 1.8, HBA 7, HBD 1, PSA 65.6, QED 0.75
Compound (SMILES): CC(C)OCCCn1c(=N)c(C(N)=S)cc2c(=O)n3ccccc3nc21
InChIKey: ZHHNDCFWWIFWGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.47, ALogP 1.58, HBA 7, HBD 2, PSA 98.4, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIKey: YTFGLTCEXSURRX-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 396.39, ALogP 4.16, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21
InChIKey: BTSJVKAVKWMIAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.67, HBA 5, HBD 2, PSA 89.16, QED 0.58
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1
InChIKey: IEXGMLFSCFJJJC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.19, ALogP 2.42, HBA 5, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): Cc1c(-n2c(SCC(=O)NC(C)C(C)C)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: XVQPAATVTGKSDV-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 491.62, ALogP 3.44, HBA 8, HBD 1, PSA 90.92, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1OC
InChIKey: RDWPEWUBRZBYQD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 324.38, ALogP 3.04, HBA 3, HBD 2, PSA 63.35, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: FOSKOUCLCIGTID-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.3, ALogP 2.27, HBA 5, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): Br.COCc1c(CN)cnc(C)c1N
InChIKey: ORWNZAVJUXGXTM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 181.24, ALogP 0.58, HBA 4, HBD 2, PSA 74.16, QED 0.71
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIKey: REDLORXULQJGAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.71, ALogP 3.43, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=C(O)/C(=C\c1ccccc1)Cc1ccccc1
InChIKey: KNEFRHCUYCDKRK-PTNGSMBKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.29, ALogP 3.4, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: USWBZXPSJOFLTH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.38, ALogP 2.48, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccco2)on1
InChIKey: CMVSDEZYOMTDLW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.38, ALogP 4.19, HBA 6, HBD 1, PSA 86.09, QED 0.56
Compound (SMILES): O=C(NCCN1CCN(C(=O)Nc2ccccc2)CC1)Nc1ccccc1
InChIKey: RLRHVGNXTXBUAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP 2.66, HBA 3, HBD 3, PSA 76.71, QED 0.76