lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIKey: ANGUYRQKNMEYQC-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 369.51, ALogP 2.33, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cc1nc(-c2noc(-c3ccc(Cl)cc3)n2)c(C(F)(F)F)o1
InChIKey: WOVACMPXOWJZER-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 329.67, ALogP 4.37, HBA 5, HBD 0, PSA 64.95, QED 0.7
Compound (SMILES): Cc1cc(-c2ccco2)n(-c2ccccc2)n1
InChIKey: NJIDXZDMTBYMNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.44, HBA 3, HBD 0, PSA 30.96, QED 0.67
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1(C)[N+](=O)[O-]
InChIKey: WKSNBCFFRYHGOE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.23, ALogP 1.44, HBA 4, HBD 0, PSA 75.81, QED 0.57
Compound (SMILES): NC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)OCO2
InChIKey: AWAWZAROLUEMGA-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 314.3, ALogP 1.53, HBA 5, HBD 2, PSA 99.88, QED 0.87
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: VSMHGSGLCNLQJA-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 420.56, ALogP 3.1, HBA 4, HBD 2, PSA 78.67, QED 0.75
Compound (SMILES): CC(C)CNc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1
InChIKey: YMUBTRPIPFDJCN-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 423.48, ALogP 2.11, HBA 10, HBD 1, PSA 107.29, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1OC
InChIKey: HLIQMBYGWAEQEZ-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 452.52, ALogP 2.11, HBA 8, HBD 3, PSA 133.39, QED 0.45
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCCC1
InChIKey: FUBYWYMUNNOOGE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.49, ALogP 2.21, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): O=Cc1ccc(-c2ccccc2C(=O)O)o1
InChIKey: IOKDFDKKAQANIA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): CN(C)c1ccc(N=Nc2nc3ccccc3n2C)cc1
InChIKey: CVKZBNTUFRIIRC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.35, ALogP 4.05, HBA 5, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): O=S1(=O)CCC(S(=O)(=O)N2CCCCCC2)C1
InChIKey: FQWRTAYXCRQAHY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.4, ALogP 0.38, HBA 4, HBD 0, PSA 71.52, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIKey: MENIIXYXSODVSN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.49, ALogP 4.57, HBA 5, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): C(#CCN1CCOCC1)COC/C=C/c1ccccc1.Cl
InChIKey: JDBISTPYEWEBCK-MLBSPLJJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.36, ALogP 2.05, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3cccs3)n2C)o1
InChIKey: AAHHTLQERBOQHF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.41, ALogP 3.42, HBA 7, HBD 0, PSA 60.92, QED 0.53
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)nc1)c1ccco1
InChIKey: HVMIWSJUHYGFGO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 3.45, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: IHBNFJKYLUBWKS-FPYGCLRLSA-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 456.93, ALogP 3.45, HBA 6, HBD 0, PSA 79.16, QED 0.39
Compound (SMILES): Cc1cccc(NC(c2ccc(C)s2)c2ccc3ccc(C)nc3c2O)n1
InChIKey: XRBPURWCUNERFH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.5, ALogP 5.52, HBA 5, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): CCC(CC)=NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: SPDWKSMTHVEVET-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.34, ALogP 1.83, HBA 6, HBD 2, PSA 127.69, QED 0.47
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: YQSHRYDMBUPHCR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.17, ALogP 2.1, HBA 5, HBD 1, PSA 96.42, QED 0.66
Compound (SMILES): COc1cc(CNCCO)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIKey: DLFUMNKPRNVHHW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.25, ALogP 3.66, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIKey: CTFUCNXKRYTIQE-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 251.26, ALogP 1.41, HBA 4, HBD 1, PSA 90.37, QED 0.83
Compound (SMILES): Cc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-]
InChIKey: PAKQCVNCHGZBMU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 252.29, ALogP 3.28, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c(O)c1
InChIKey: IJWVXRMJAYKQCY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): COc1ccccc1-c1coc2cc(OC(=O)N3CCOCC3)ccc2c1=O
InChIKey: JNZZTADBAUPBLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.38, ALogP 3.3, HBA 6, HBD 0, PSA 78.21, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HRYWZYLFBFAFPD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.97, ALogP 2.84, HBA 5, HBD 1, PSA 86.37, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: LCDZYFXHKKUFAR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.4, ALogP 2.93, HBA 7, HBD 1, PSA 97.83, QED 0.69
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIKey: IWZSEUPKWOUSBQ-OUKQBFOZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.44, ALogP 5.24, HBA 4, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2c1
InChIKey: LZVBTZGFYLELRU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.64, ALogP 4.34, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC(C)OC(=O)C(=O)NNc1ccccc1
InChIKey: KGHPYESRXGRSND-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.24, ALogP 1.08, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: IHUDHHYDTDVMPJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.3, ALogP 2.4, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): COc1ccccc1Nc1nc(NCc2ccco2)nc(N)c1[N+](=O)[O-]
InChIKey: FQANZQDONBVFDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.34, ALogP 2.92, HBA 9, HBD 3, PSA 141.37, QED 0.43
Compound (SMILES): CCC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21
InChIKey: JVKIDYZBWCSUIJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.32, ALogP 2.39, HBA 2, HBD 3, PSA 65.12, QED 0.77
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c1N=C1C(Cl)=CC(Cl)=CN1C2c1ccc(C(=O)O)cc1
InChIKey: VOMXZOJPVVRUSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.34, ALogP 5.84, HBA 5, HBD 1, PSA 70.72, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)CSCc1nc(O)c2sccc2n1
InChIKey: AGRSSAXNTFVIHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.45, ALogP 3.58, HBA 6, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): O=C(NC(=S)NC1=NN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: SOPUEWHYOSIRIE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.41, ALogP 3.53, HBA 4, HBD 2, PSA 56.73, QED 0.77
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cc(OC)cc(OC)c4)nc3C2)cc1
InChIKey: AEUDIVVJSRBPJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 1, PSA 99.64, QED 0.63
Compound (SMILES): O=C(NC(=O)N1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIKey: CQSIXIBJOYFFHU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 324.76, ALogP 2.03, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: KFSUFQHJPJKWHD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.8, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1
InChIKey: LXBJYZZMIIFFAG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccccc1Cl
InChIKey: MWISGWPYOKSTEC-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 481.98, ALogP 2.7, HBA 4, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)c1
InChIKey: NDMAEUIDKBBBPL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.39, ALogP 2.41, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCO)c(=N)c32)cc1
InChIKey: SMWHXNBPZMKFOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.45, ALogP 3.8, HBA 6, HBD 2, PSA 80.36, QED 0.48
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC
InChIKey: JQGQKYLYODTIHW-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 4.82, HBA 8, HBD 2, PSA 98.33, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc(C)cc3)c(C)o2)cc1OC
InChIKey: YZVTUGKNABSBGU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.54, ALogP 3.54, HBA 6, HBD 1, PSA 96.65, QED 0.51
Compound (SMILES): O=C(NC(=S)NC1CCSC1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJGENXTVNFROS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 1.23, HBA 6, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): CCCN(CCC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIKey: XIFJJEKVRHAMLU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 469.6, ALogP 3.99, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NCc1cccc(Cl)c1
InChIKey: GNUPOBWPMVDOSI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.78, ALogP 2.64, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1
InChIKey: FSEUCZSIOZMMNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.54, ALogP 3.94, HBA 5, HBD 2, PSA 75.6, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)NC(=O)C1COc2ccccc2O1
InChIKey: QNWDOASFBWYEBD-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 387.37, ALogP 1.9, HBA 9, HBD 1, PSA 116.69, QED 0.66
Compound (SMILES): CC1(CC(=O)O)SC(=O)NC1=O
InChIKey: CPSUMNMDBDCKMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 189.19, ALogP 0.2, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): COCCN(CCOC)Cc1cc(=O)oc2cc3c(cc12)CCC3
InChIKey: AKNBMTLPQVUEPW-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 331.41, ALogP 2.38, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)OC2CCOC2=O)c1O
InChIKey: VWJWHUICXFQLPB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 236.22, ALogP 1.17, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): COc1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1
InChIKey: QNWITCFETJUORD-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 290.24, ALogP 2.65, HBA 7, HBD 1, PSA 120.43, QED 0.66
Compound (SMILES): COc1ccc(-c2oc(NC(C)=O)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: HEYMAWOJWMPZLF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.39, ALogP 4.46, HBA 5, HBD 1, PSA 84.49, QED 0.72
Compound (SMILES): CCCCN(CCCC)C(=S)NC(=O)c1ccccc1Cl
InChIKey: AGLADURCNYKALU-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 326.89, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)n1C
InChIKey: HQMKZRXKVXKRGW-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 398.48, ALogP 3.2, HBA 5, HBD 0, PSA 68.61, QED 0.57
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)C(C)C
InChIKey: NGBQGAOKNLXCJD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.39, ALogP 3.13, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1
InChIKey: GPAPKQXGZUFREB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.57, ALogP 4.73, HBA 8, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1
InChIKey: XBHJAHLNBMXZEM-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 440.61, ALogP 3.71, HBA 3, HBD 0, PSA 57.69, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1C
InChIKey: PJNKDCGBXGFGEV-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 265.32, ALogP 3.43, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn(CC(C)=O)n3)cc2)cc1
InChIKey: ZEKSMZPKSPCBAL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.34, ALogP 2.6, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): O=C(Oc1ccccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: VBDJWFHYCVMPSW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.77, ALogP 3.3, HBA 6, HBD 0, PSA 81.91, QED 0.36
Compound (SMILES): O=C(COc1ccccc1)NNc1nc2ccccc2s1
InChIKey: IXSUFVHXYAESQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.36, ALogP 2.82, HBA 5, HBD 2, PSA 63.25, QED 0.71
Compound (SMILES): CC1CCCC(NC(=O)CSc2ccc(F)cc2)C1C
InChIKey: QDOIWNUTXCSQRE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.42, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FTKFYLWDLXFAOQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.43, ALogP 2.33, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): Cc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)c1
InChIKey: LPJFPKOKZZHARA-KGENOOAVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.54, ALogP 3.91, HBA 4, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccco1
InChIKey: RHSPLMWLJIKLAH-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 352.41, ALogP 1.53, HBA 5, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(C)(C)C1
InChIKey: PIWXAVWLDPAFQJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 178.24, ALogP 1.47, HBA 2, HBD 0, PSA 44.1, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)cc1
InChIKey: PNZPFZJHVCAYFI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.45, ALogP 2.01, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C(O)CSCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: SKQPVQXDLQKWMG-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 327.71, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCCN2CCOCC2)c1.Cl
InChIKey: OXYBOYPYZBFROC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.41, ALogP 0.91, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
InChIKey: KXFLVORINJLWFS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.37, ALogP 2.19, HBA 7, HBD 1, PSA 95.86, QED 0.68
Compound (SMILES): CC(C)N1CCC(=NNC(=O)c2ccc(Br)o2)CC1
InChIKey: PBRGNNWWKOOVJF-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.21, ALogP 2.63, HBA 4, HBD 1, PSA 57.84, QED 0.87
Compound (SMILES): CSC1=NC(=O)/C(=C/c2ccc(SC)cc2)S1
InChIKey: NLRZYSMXEAITEV-YFHOEESVSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 16178 nM (pChEMBL 4.789999961853027)
Descriptors: MW 281.43, ALogP 3.74, HBA 4, HBD 0, PSA 29.43, QED 0.61
Compound (SMILES): Cn1c(=O)cc(SCC(=O)Nc2ccccn2)c2ccccc21
InChIKey: AMZFCPMUAJESSX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.39, ALogP 2.66, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1ncoc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: QSQODYSBELEHGX-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  4530 nM (pChEMBL 5.343999862670898)
Descriptors: MW 378.48, ALogP 4.27, HBA 5, HBD 1, PSA 72.95, QED 0.74
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1
InChIKey: UWZWKFDBNXQNHI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 3, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: PRKWHMSANCUXJK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.82, ALogP 1.73, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccc(C#N)cc2)n1
InChIKey: CZGLJFNARSFOMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.37, ALogP 3.73, HBA 4, HBD 0, PSA 60.47, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccccn1
InChIKey: BBFOGQDWMVJADJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.23, ALogP 2.86, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): NC(=O)C1=CN(Cc2ccc(Cl)cc2)CCC1C(F)(F)F
InChIKey: FOFMLTXUTJJHJN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 318.73, ALogP 3.09, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCc3cccc(OC)c3)CC2)cc1
InChIKey: XUAOHSVWTAZPFV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 489.59, ALogP 1.93, HBA 6, HBD 2, PSA 114.04, QED 0.53
Compound (SMILES): Cc1cccc(OCCCOc2cccc3cccnc23)c1C
InChIKey: KZCRYVKPDRVQCO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.39, ALogP 4.7, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): COC(=O)c1ccc(N=NN2CCOCC2)cc1
InChIKey: DDBDXIYOLCLNBW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.27, ALogP 1.8, HBA 5, HBD 0, PSA 63.49, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)C(c2cccs2)N2CCCC2)c1
InChIKey: PHFJYWOZRXOMNY-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 484.09, ALogP 4.39, HBA 5, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): Cc1nc(Nc2ccccc2Cl)sc1C(=O)Nc1ccccc1
InChIKey: ZNJQLQFSGFJYSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.84, ALogP 5.1, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): S=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1ccccn1
InChIKey: GYEBLLJUIZOOHU-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 367.9, ALogP 5.13, HBA 2, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): Cl.O=[N+]([O-])c1cccnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: HRVZOQHQFYYVDL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.36, ALogP 2.04, HBA 7, HBD 0, PSA 80.97, QED 0.62
Compound (SMILES): COCCN(C(=O)COC(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: XZVLEHPJMHVEDV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 544.56, ALogP 2.8, HBA 9, HBD 2, PSA 145.95, QED 0.27
Compound (SMILES): CCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: WKTFAPPNWGMLNE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.37, ALogP 3.05, HBA 6, HBD 0, PSA 70.42, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cnccn1
InChIKey: JBZJSTRRKVRICQ-ZZXKWVIFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.36, ALogP 0.96, HBA 5, HBD 3, PSA 96.01, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)C1CCCCC1
InChIKey: BZNUHRWUPHOBJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.53, ALogP 3.6, HBA 5, HBD 1, PSA 79.37, QED 0.86