lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)o2)CC1
InChIKey: ZJJZVQBDQXBQST-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 406.46, ALogP 2.14, HBA 8, HBD 0, PSA 98, QED 0.67
Compound (SMILES): COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccco1)oc1ccccc12
InChIKey: ZRQAKNFRMWACIU-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.44, ALogP 4.71, HBA 5, HBD 2, PSA 76.64, QED 0.39
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1
InChIKey: SGQFOUSLAFTZRW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.51, ALogP 1.49, HBA 8, HBD 2, PSA 159.39, QED 0.3
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(=O)c3c(C)n(C)c4ccccc34)CC2)cc1
InChIKey: KYVSVZMZENPPHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.47, ALogP 3.03, HBA 5, HBD 0, PSA 54.78, QED 0.51
Compound (SMILES): CN(C)[C@@H](CO)c1nnc([C@H](Cc2ccc(O)cc2)NC(=O)C2CCNCC2)o1.Cl
InChIKey: HOYIUPRUDGQJNH-QJHJCNPRSA-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 403.48, ALogP 0.77, HBA 8, HBD 4, PSA 123.75, QED 0.51
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCOc1cccc2cccnc12
InChIKey: LZCBZHCXYGWMRF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.4, ALogP 4.29, HBA 5, HBD 0, PSA 57.65, QED 0.45
Compound (SMILES): COc1ccccc1C1CC(c2cccs2)=Nc2ccccc2S1
InChIKey: XMNUWSAFPSHBQQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.5, ALogP 6.11, HBA 4, HBD 0, PSA 21.59, QED 0.57
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCc3ccncc3)C2)cc1OC
InChIKey: FTHMOWZFNZXWAN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.47, ALogP 3.13, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1ccccc1Cl
InChIKey: GZQJVVWHCKCZHG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.84, ALogP 4.15, HBA 3, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)CCSc2ccccc2)cc1
InChIKey: MGXDIWSOTZZTQC-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 358.42, ALogP 2.45, HBA 5, HBD 2, PSA 98.49, QED 0.56
Compound (SMILES): CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(N)=O)c2ccccc2c1=O
InChIKey: IPPYTNWGGOIMDZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.76, ALogP 3.07, HBA 5, HBD 1, PSA 81.22, QED 0.74
Compound (SMILES): O=C(COc1ccccc1)N1CCN=C1SCc1ccccc1F
InChIKey: GXEBTHCXEOGILU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.41, ALogP 3.34, HBA 4, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: AZADDIKJTKOILS-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 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1
InChIKey: RERJFIWUSXASHD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9119.96 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.63, ALogP 3.74, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): N#CCc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIKey: INFKSRLTQWNLNS-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 355.42, ALogP 2.68, HBA 4, HBD 1, PSA 90.27, QED 0.89
Compound (SMILES): CCn1c2c(c3ccc(OC)cc31)CCCC2=O
InChIKey: ILVZKTJIYSKSKT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.31, ALogP 3.19, HBA 3, HBD 0, PSA 31.23, QED 0.81
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccccc1F
InChIKey: ASJRSTRSINEMRB-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 314.36, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(Cl)cc1Cl
InChIKey: SXIUUVRKDKKJDG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.4, ALogP 5.95, HBA 6, HBD 1, PSA 80.66, QED 0.34
Compound (SMILES): CC1(C)CN2C(=S)N(c3ccccc3)C(c3ccccc3)N2C1
InChIKey: QDRVEILXRSWJSO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.46, ALogP 4.05, HBA 2, HBD 0, PSA 9.72, QED 0.77
Compound (SMILES): O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCC1CCCO1
InChIKey: JMBCQPVYGCHFFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 1.74, HBA 5, HBD 2, PSA 76.12, QED 0.82
Compound (SMILES): CCC(=O)N1c2ccccc2N=C2CCCC(O)=C2C1c1ccc(N(C)C)cc1
InChIKey: ZWFNHWVZVMQGGU-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 389.5, ALogP 5.32, HBA 4, HBD 1, PSA 56.14, QED 0.77
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2cccc(C(F)(F)F)c2)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: GHVCWNDLZZOMDE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 501.5, ALogP 6.22, HBA 6, HBD 1, PSA 81.26, QED 0.49
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIKey: CIPMTMPNFMBBLG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.38, ALogP 2.26, HBA 7, HBD 1, PSA 124.84, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(C)Sc2ccccn2)cc1
InChIKey: OCAYQVQCOJPLOH-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 300.38, ALogP 3.4, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIKey: RTYQSVUPTGRWGT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.32, ALogP 2.86, HBA 7, HBD 0, PSA 83.68, QED 0.68
Compound (SMILES): O=C(O)CCCN1C(=O)C2C3CCC(O3)C2C1=O
InChIKey: FOHSNFBJZWGBMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.25, ALogP 0.01, HBA 4, HBD 1, PSA 83.91, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(COc3c(F)cccc3F)on2)c(OC)c1
InChIKey: NVEGCQQMARGDQV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.4, ALogP 3.52, HBA 6, HBD 1, PSA 82.82, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: FXCUCKKUCRGUQI-AQTBWJFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 3.93, HBA 4, HBD 2, PSA 73.13, QED 0.55
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: MOLVJFFPFIIAFF-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 456.66, ALogP 4.74, HBA 3, HBD 3, PSA 65.96, QED 0.34
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1
InChIKey: JXSIDZIZOQSAGO-NRFANRHFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.47, ALogP 3.32, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CN2CCCC2)n3C)c1
InChIKey: ASSSPENVVLQIQS-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 420.56, ALogP 4.62, HBA 5, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Brc1ccc(NN=Nc2ccccc2)cc1
InChIKey: NXKAANUEZJOFLD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.14, ALogP 4.56, HBA 2, HBD 1, PSA 36.75, QED 0.65
Compound (SMILES): COc1ccccc1N/C=C1/Sc2cc(Cl)ccc2NC1=O
InChIKey: ITYFHHUQFCMESC-OQLLNIDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.81, ALogP 4.35, HBA 4, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)c1ccc(Br)cc1
InChIKey: BLWBTLOWCRAKAN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.16, ALogP 3.2, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: PZUOSGIOVRBFKH-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 272.3, ALogP 1.18, HBA 4, HBD 0, PSA 53.76, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIKey: MYLXLICGPCDFFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 4.1, HBA 6, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Nc1nonc1C(=O)OCC(=O)N1CCCCC1
InChIKey: DKJKEPFLXSGOMQ-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 254.25, ALogP -0.18, HBA 7, HBD 1, PSA 111.55, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OC(C)C)cc1
InChIKey: RZCQVKVNUWCYGE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.39, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CCCNc1nc(C)cc(-c2cc(-c3ccccc3)on2)n1
InChIKey: VUXANKFSJBYESV-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 294.36, ALogP 3.93, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CC2CCCCO2)no1
InChIKey: IGPAWRDKYFJSIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.86, ALogP 3.56, HBA 6, HBD 0, PSA 74.03, QED 0.71
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: MJADXEDMKKDCRI-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 266.3, ALogP 3.8, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1
InChIKey: NBXYSZCVQXABHD-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 294.35, ALogP 2.8, HBA 2, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1cc(C)c(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)o1
InChIKey: HOCVJGBYFJYMMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.46, ALogP 4.51, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(C)s1
InChIKey: HYVZFLJMXJLFMR-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 197.26, ALogP 1.75, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)NCc1ccco1
InChIKey: DYUOZQXMTYUSED-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.37, ALogP 2.1, HBA 5, HBD 2, PSA 72.73, QED 0.82
Compound (SMILES): O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)N1CCCCC1
InChIKey: KHHYDIMNHKJKLY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.5, ALogP 3.61, HBA 4, HBD 0, PSA 59.38, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccccc2SC)c1
InChIKey: WHOHNWLNLSZKFL-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.38, ALogP 3.68, HBA 4, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1
InChIKey: SFGJDRZKACYABZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.49, ALogP 2.82, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1ccc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)o1
InChIKey: UTVRUFIXABFXAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.23, ALogP 4.4, HBA 3, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2cccc3c2CCN(C)C3=O)sc2c1CCC2
InChIKey: MZHXDNQYKWQVBK-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  6120 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 428.51, ALogP 3.06, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)c1cncc(Br)c1
InChIKey: LANADWRZRDKMLZ-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 284.14, ALogP 2.55, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: STFQKHHQWFDSLC-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 368.46, ALogP 2.81, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: QJOVABXLSUJYQG-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 280.37, ALogP 2.64, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cc1ccc(C)n1CCN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIKey: FTQUMJOIKUIBIH-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 442.91, ALogP 4.03, HBA 4, HBD 1, PSA 40.51, QED 0.73
Compound (SMILES): COc1cccc(N/C([S-])=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1
InChIKey: QZMCVSZUVGMMBB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  3930 nM (pChEMBL 5.406000137329102)
Descriptors: MW 428.46, ALogP 4.25, HBA 5, HBD 1, PSA 51.44, QED 0.25
Compound (SMILES): CC(=O)C(Sc1nc(N(C)C)nc(N(C)C)n1)C(=O)Nc1ccccc1
InChIKey: NAUWWZPQVAVOBW-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 374.47, ALogP 1.69, HBA 8, HBD 1, PSA 91.32, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1C
InChIKey: CWOLSMXDNJBTGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.31, ALogP 2.3, HBA 5, HBD 0, PSA 31.23, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1
InChIKey: ZMOTZTLINZJQRU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.45, ALogP 4.61, HBA 6, HBD 1, PSA 94.32, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)no1
InChIKey: BXPQQMVUQDWKQK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.79, ALogP 4.5, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): Cc1cc(O)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1C
InChIKey: XVQLCGVMHHYLEM-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 = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 320.73, ALogP 3.82, HBA 4, HBD 2, PSA 92.47, QED 0.51
Compound (SMILES): CCOCCCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: HHEIRZZMKMVLJN-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 372.46, ALogP 1.91, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Cc1cc(C)cc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.Cl
InChIKey: VWEMXITTXUCIMG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.5, ALogP 2.59, HBA 6, HBD 1, PSA 54.4, QED 0.77
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NCC(C)C
InChIKey: QQNPIZGIGPGFPW-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 231.3, ALogP 2.03, HBA 3, HBD 1, PSA 46.4, QED 0.88
Compound (SMILES): CC(C)=CCN1CCN(Cc2ccc(Oc3ncccn3)cc2)CC1CCO
InChIKey: YEWYXNYYIGZOPK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.51, ALogP 3.1, HBA 6, HBD 1, PSA 61.72, QED 0.71
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1ccc(Cl)nc1
InChIKey: JNFXRSADYROONU-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 274.77, ALogP 2.35, HBA 3, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: UZVLJUYAYNMQNB-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 304.37, ALogP 3.52, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(OCCON2C(=O)CCC2=O)c(Cl)c1
InChIKey: JIOHBXMZWPUYIV-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 325.79, ALogP 3.1, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)O)c(Br)c1
InChIKey: NKDHKXGBSBSUAW-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 519.8, ALogP 2.62, HBA 6, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): Cc1cccc(-n2ncc3c(NNC(=O)c4ccco4)ncnc32)c1
InChIKey: CCMQOHFBMCULBG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.34, ALogP 2.47, HBA 7, HBD 2, PSA 97.87, QED 0.56
Compound (SMILES): C=CCC1Cc2c(Br)cccc2C(CC=C)N1
InChIKey: VKQGKOSWTAPJPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.22, ALogP 4.16, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1OC
InChIKey: UBAKXTUFWHRBGH-WJDWOHSUSA-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 415.5, ALogP 3.04, HBA 7, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): COc1cc(/C=C2\N=C(C)OC2=O)cc(OC)c1OC
InChIKey: BKYSSHFIJZZSSX-YHYXMXQVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.28, ALogP 2.03, HBA 6, HBD 0, PSA 66.35, QED 0.62
Compound (SMILES): CC(C)n1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc21
InChIKey: CRFWZNNZNBSWIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.49, ALogP 3.94, HBA 4, HBD 0, PSA 24.3, QED 0.7
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OC(F)F)NC(=O)N1
InChIKey: VRZFQPRZNSDGPI-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 388.37, ALogP 3.66, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): O=S(=O)(ON(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: JSVLKXRYBHAFMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.45, ALogP 3.2, HBA 5, HBD 0, PSA 80.75, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3cccc(Br)c3)cc(=O)oc2c1
InChIKey: OTKKHFJOWKMSLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 539.36, ALogP 3.15, HBA 8, HBD 2, PSA 141.01, QED 0.33
Compound (SMILES): CCO/C(O)=C(/C(=O)Nc1ccc(Br)cc1)C1=NC(C)(C)Cc2ccccc21
InChIKey: HWJLLOIVFVXJGN-DYTRJAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.34, ALogP 5.02, HBA 4, HBD 2, PSA 70.92, QED 0.5
Compound (SMILES): Cc1cccc(N=C(S)NC2CCCCCC2)c1C
InChIKey: HAPLUAGIFUARPV-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 276.45, ALogP 4.53, HBA 1, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): Cc1nc(NC2=NCN(Cc3cccnc3)CN2)nc2ccccc12
InChIKey: XLVNNUVTQQYCNJ-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 333.4, ALogP 2.12, HBA 7, HBD 2, PSA 78.33, QED 0.76
Compound (SMILES): NC(=O)COc1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: GSVUQIPEVAGNKD-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 300.31, ALogP 2.3, HBA 4, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIKey: GYPCOXPCDHSNDK-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 475.35, ALogP 0.95, HBA 8, HBD 1, PSA 108.15, QED 0.6
Compound (SMILES): Cc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: SNZRZRBNTFIVQL-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 446.51, ALogP 3.28, HBA 6, HBD 1, PSA 93.41, QED 0.42
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCSc1ccc(Cl)cc1
InChIKey: FYFMMYDSPMPQTP-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 350.94, ALogP 5.26, HBA 2, HBD 2, PSA 24.39, QED 0.25
Compound (SMILES): CC1CCCCN1Cc1ccc(-c2nnn(CC(=O)NC3CCCCC3)n2)cc1
InChIKey: ALXVQBNGZRZDEE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.54, ALogP 3.16, HBA 6, HBD 1, PSA 75.94, QED 0.81
Compound (SMILES): O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21
InChIKey: VKHFCSUJWZRISS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 2.22, HBA 5, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
InChIKey: QTPSHRRCLZNSRO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.38, ALogP 3.82, HBA 6, HBD 1, PSA 77.75, QED 0.7
Compound (SMILES): Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: KKHUOFVHGUYCDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.32, ALogP 3.27, HBA 5, HBD 1, PSA 91.85, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C)c1
InChIKey: YUGPJNFNUTZNRC-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 311.34, ALogP 2.99, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): CCN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: KOGVLZUUCJEMEB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.17, ALogP 2.09, HBA 3, HBD 1, PSA 74.68, QED 0.9