lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1(N2CCCCC2)CCCCC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: WCZJYVWROBPNCQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.12, HBA 5, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): Cc1nnc(SCc2cc(O)nc(S)n2)s1
InChIKey: QKBUDWUNIOKGDK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.38, ALogP 1.92, HBA 8, HBD 2, PSA 71.79, QED 0.51
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc3c(c1)OCCO3)n2CCN1CCOCC1
InChIKey: BGOUTWGGXUVGMQ-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 441.49, ALogP 1.07, HBA 9, HBD 1, PSA 103.61, QED 0.61
Compound (SMILES): COc1ccccc1CC(=O)N1CCOCC1
InChIKey: HEYJWMRBDCHCHX-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 235.28, ALogP 1.1, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: IPSLAENAGGEWCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.82, ALogP 4.55, HBA 5, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1CN1CCN(C(=O)Cc2ccccc2)CC1.Cl
InChIKey: ILBQWNZTRNDRQW-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 403.32, ALogP 3.34, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C[S+]3[O-])cc1
InChIKey: AQWOKNZRXXHZFI-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 358.42, ALogP 1.71, HBA 4, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C1(C)CC(c2cccc(F)c2)=NO1
InChIKey: RTHUBEBPNXGEJZ-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 386.88, ALogP 5.95, HBA 4, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): N#Cc1ccc(NC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: QLUVMMDOZAWBMD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.57, ALogP 2.02, HBA 6, HBD 2, PSA 111.53, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIKey: BNPSWJIAQTZBPL-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 319.38, ALogP 2.88, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): c1cc(-c2nnc3n2CCC3)n[nH]1
InChIKey: ZNCPXDALMBIDGT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 175.19, ALogP 0.61, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1
InChIKey: HVMZIHUKLWOUOW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.62, ALogP 5.63, HBA 6, HBD 1, PSA 71.53, QED 0.34
Compound (SMILES): COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC
InChIKey: ZCDXWESXJDOOTP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): COc1ccc2nc(N=C(N)NC(=O)C(C)(C)C)nc(C)c2c1
InChIKey: IBRLPLZKOFPXPC-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 315.38, ALogP 2.06, HBA 5, HBD 2, PSA 102.49, QED 0.65
Compound (SMILES): CC(=O)N(Cc1cc(O)nc2ccccc12)c1ccccc1
InChIKey: SGVCXRRQZDNECS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.34, ALogP 3.49, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N1CC(C)Oc2ccc(C)cc21
InChIKey: NDEJVCFQYFHGMF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP 3.99, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1-c1nncn1-c1ccccc1
InChIKey: RKOFZSAIAPVLCJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.32, ALogP 3.05, HBA 6, HBD 1, PSA 81.15, QED 0.61
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1F
InChIKey: OYLBPNFVCUONNZ-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 396.46, ALogP 3.75, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1
InChIKey: ZPOGTGWSIYRKAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.47, ALogP 3.21, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc(Br)cc1
InChIKey: CDVSMQCKKVWRJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.42, ALogP 4.26, HBA 6, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N3CCOCC3)c3ccccc3n2)cc1
InChIKey: QAVGGANFTYKFHM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 406.44, ALogP 2.93, HBA 6, HBD 0, PSA 77.96, QED 0.61
Compound (SMILES): Cc1ccc(C2=C(Cl)C(=O)C(c3ccc(C)cc3)=C(Cl)C2=O)cc1
InChIKey: KKRDPDNFDFDTRJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.24, ALogP 5.06, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C=CCSc1nnc(-c2ccccc2NC(=O)CC)c(O)n1
InChIKey: TWKFBSXEEYUQQR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.39, ALogP 2.87, HBA 6, HBD 2, PSA 88, QED 0.63
Compound (SMILES): C=CCN(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCCC1)c1ccccc1F
InChIKey: IPGSGMVZEDCNSK-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 441.5, ALogP 3.35, HBA 4, HBD 2, PSA 91.65, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2ccccc2c1
InChIKey: ZPMURIGQXSWDNV-YRNVUSSQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.26, ALogP 5.26, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(S)nc(C(C)(C)C)nc21
InChIKey: JDVUKNWVXXVUPM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.41, ALogP 1.49, HBA 7, HBD 1, PSA 69.78, QED 0.67
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(F)cc3c2=O)cc1
InChIKey: RLXNMYNEGMUPOH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.47, ALogP 4.3, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): O=C(CCl)NN=C(c1ccccc1)c1ccccc1
InChIKey: FOGMNOHCZQDZGD-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 272.74, ALogP 2.79, HBA 2, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIKey: DADLECHQJZYOFH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.39, ALogP 1, HBA 6, HBD 1, PSA 87.64, QED 0.86
Compound (SMILES): CCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(C(C)C)cc1
InChIKey: RSZLURLMCZJYIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.4, ALogP 2.48, HBA 5, HBD 1, PSA 81.7, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2noc3c2CCCCC3)cc(OC)c1OC
InChIKey: YEEMVDBMVGXPSD-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 346.38, ALogP 3.22, HBA 6, HBD 1, PSA 82.82, QED 0.84
Compound (SMILES): CNC(=O)c1cccc(-n2c(C)nc3cccnc32)c1C
InChIKey: NABRSDVQFCKLBR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.33, ALogP 2.4, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COC(=O)C1=NN(c2ccc(C)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: WBDUEEUDATVNEQ-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 393.4, ALogP 1.91, HBA 7, HBD 0, PSA 88.51, QED 0.58
Compound (SMILES): COCCNC(=O)CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WWAJWCSUTSKONP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.85, ALogP 2.87, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1
InChIKey: XZZZZACQPNDUAS-IBGZPJMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 468.95, ALogP 3.66, HBA 8, HBD 3, PSA 132.12, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccco2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIKey: NWIVVXIJRYGVMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.39, ALogP 3.08, HBA 5, HBD 2, PSA 108.72, QED 0.64
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: SCWPZQWSEPPJTP-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 404.42, ALogP 3.77, HBA 6, HBD 1, PSA 92.87, QED 0.63
Compound (SMILES): Cc1nc(C)c2c(O)n(-c3ccccc3)ncc1-2
InChIKey: PZYKAGKYUKTTEZ-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 239.28, ALogP 2.69, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]1
InChIKey: CSDRGXGZORTGMI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.3, ALogP 2.14, HBA 5, HBD 3, PSA 96.69, QED 0.75
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1CCCO
InChIKey: POCPNMLBQFVBKA-RMKNXTFCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.26, ALogP 3.42, HBA 5, HBD 2, PSA 75.35, QED 0.69
Compound (SMILES): Oc1nc(CN2CC=C(c3ccccc3)CC2)nc2cc(C(F)(F)F)ccc12
InChIKey: FGGMEMKSQNFZIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.39, ALogP 4.64, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: KRWJRSCCLBBOLF-HNNXBMFYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 501.58, ALogP 2.82, HBA 7, HBD 4, PSA 151.51, QED 0.41
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)N1
InChIKey: XKASYDYGZMTTPP-NTEUORMPSA-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 339.31, ALogP 2.35, HBA 5, HBD 2, PSA 110.57, QED 0.38
Compound (SMILES): CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O
InChIKey: CVENVXMOOBHCIX-HOJJKJLFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 333.43, ALogP 3.31, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCc1ccc(C(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)N(C)C)cc1
InChIKey: CFAUZPSWYWOXHL-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 490.6, ALogP 4.78, HBA 5, HBD 2, PSA 70.13, QED 0.37
Compound (SMILES): CC(=O)NCCC(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: RJLHEMSJDHSFBH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.93, ALogP 1.98, HBA 4, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: AMJBIUKXOQTZER-JXAWBTAJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.43, ALogP 3.11, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: ICDDDAYJHVWKTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 1.22, HBA 6, HBD 1, PSA 90.54, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)CC1
InChIKey: QVQORAODDWXACM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.58, ALogP 2.22, HBA 6, HBD 1, PSA 99.93, QED 0.57
Compound (SMILES): Cc1ccc(Cn2c(N)nc3ccccc32)cc1
InChIKey: HUXAXCIUQJSPOG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.31, ALogP 2.98, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): CC(NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccc(S(N)(=O)=O)cc1
InChIKey: AQVOTCNNTOHWMF-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 2.13, HBA 5, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c1
InChIKey: YFQRYFJWUGNBAK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.4, ALogP 4.29, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CC(=O)c1ccc(-c2c(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)ccc3ccccc23)cc1
InChIKey: QZTHUKVAPFLFPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.63, ALogP 7.77, HBA 2, HBD 0, PSA 37.38, QED 0.21
Compound (SMILES): COc1ccc(CCNC(=O)c2cccnc2)cc1OC
InChIKey: GCEWZHZOKCEERL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.33, ALogP 2.07, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(-c3nnc(-c4ccccc4)o3)cc2[N+](=O)[O-])c1
InChIKey: SJVXAFRORUKUCC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.4, ALogP 5.72, HBA 6, HBD 0, PSA 91.29, QED 0.32
Compound (SMILES): COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CC(=O)O)C2=C1C(=O)CC(C)(C)C2
InChIKey: DMFWGTFCYCQVNI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 437.54, ALogP 4.47, HBA 5, HBD 1, PSA 83.91, QED 0.75
Compound (SMILES): CCC(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1
InChIKey: ZBGGNALXNRBSGW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 324.43, ALogP 3.73, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: HLTDTPQRGZDIRP-SDNWHVSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.46, ALogP 4.98, HBA 6, HBD 0, PSA 89.75, QED 0.24
Compound (SMILES): NC(=O)COC(=O)c1ccccc1OCc1ccc(Cl)cc1
InChIKey: YMPXNFNCTRYYFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.74, ALogP 2.56, HBA 4, HBD 1, PSA 78.62, QED 0.83
Compound (SMILES): COc1cccc(-c2ncc3ccccc3c2COC(=O)CCCC(=O)O)c1
InChIKey: MLGMZIUNDPCCIF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.41, ALogP 4.21, HBA 5, HBD 1, PSA 85.72, QED 0.59
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCc4ccccc4)c(C)c3cc12
InChIKey: YIQBRYALYIFPAY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.48, ALogP 4.76, HBA 4, HBD 1, PSA 72.45, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1Br
InChIKey: FBVTZFVUYAKEBA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 492.16, ALogP 6.83, HBA 4, HBD 1, PSA 64.36, QED 0.34
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1
InChIKey: WNVLPJAJNYJBFT-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 340.38, ALogP 4.37, HBA 5, HBD 2, PSA 76.6, QED 0.67
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Cl)cc1
InChIKey: HBVDAQQLVKHVNU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.93, ALogP 2.75, HBA 5, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CCCCC2)Oc2c(NC(=O)Cc3ccccc3)cccc2C1=O
InChIKey: VDGBRVCPPABHPH-SXDGJLEOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 521.7, ALogP 4.6, HBA 5, HBD 2, PSA 82.11, QED 0.5
Compound (SMILES): COc1ccc2c(c1OC)CN1CCc3cc4c(cc3[C@@H]1[C@@H]2O)OCO4
InChIKey: FLSSXYPKPLFNLK-RTBURBONSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.39, ALogP 2.58, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1-c1noc(C)n1
InChIKey: VLQQHBSOQXDNSY-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 444.51, ALogP 2.57, HBA 8, HBD 0, PSA 98, QED 0.57
Compound (SMILES): CCn1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)c2ccc(C)nc21
InChIKey: VCCOBRKROHBWLW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.48, ALogP 0.53, HBA 8, HBD 0, PSA 115.64, QED 0.65
Compound (SMILES): Cc1ccc2c(C)cc(S)nc2c1
InChIKey: VBWHJNKSSZEICG-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 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): COC(=O)CCCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIKey: ZLQSSKLNUBNSDW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.39, ALogP 2.99, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CCOC(=O)CN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1C
InChIKey: QIZYIAFWWIFNEX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.53, ALogP 1.64, HBA 8, HBD 1, PSA 115.65, QED 0.34
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCO)c(=N)c32)cc1
InChIKey: KFTGCKODHJNYBX-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 413.48, ALogP 4.19, HBA 6, HBD 2, PSA 80.36, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc(-c3ccco3)no2)ccc1NCc1ccccc1
InChIKey: DXRDFGXWVUFFNE-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 362.35, ALogP 4.52, HBA 7, HBD 1, PSA 107.23, QED 0.4
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCC3CCN(C)CC3)nc(C)nc21
InChIKey: BGFYUJMBBZGUGR-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 396.51, ALogP 4.1, HBA 6, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): O=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIKey: PKYSYFWHEFWBSZ-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 456.33, ALogP 3.18, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FWTLKTVVDHEQMM-UHFFFAOYSA-M
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 335.5, ALogP 5, HBA 2, HBD 0, PSA 7.12, QED 0.47
Compound (SMILES): COC(=O)C(NC(=O)CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1C)C(C)C
InChIKey: QOUWPHYCKSEEHI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.53, ALogP 3.57, HBA 6, HBD 1, PSA 85.59, QED 0.59
Compound (SMILES): COC(=O)c1cc(C#N)c(OC)nc1C
InChIKey: RHBGADHPORZASS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.2, ALogP 1.06, HBA 5, HBD 0, PSA 72.21, QED 0.68
Compound (SMILES): CC1CCN(C(=O)CCl)CC1
InChIKey: NWGYRQNLZDGOQG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 175.66, ALogP 1.48, HBA 1, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1
InChIKey: FKKZJNNFLBZLOQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.65, HBA 3, HBD 1, PSA 51.1, QED 0.69