lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(S)nnc1CN1CCN(c2cccc(C)c2C)CC1
InChIKey: IHHVLKYWSLFCER-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 331.49, ALogP 2.53, HBA 6, HBD 1, PSA 37.19, QED 0.87
Compound (SMILES): CCN1C(=O)CC(c2ccco2)Sc2ccccc21
InChIKey: MOACYJCKUCDILX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 3.87, HBA 3, HBD 0, PSA 33.45, QED 0.83
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC
InChIKey: ITCRVQYXNASVEK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.31, ALogP 2.24, HBA 5, HBD 2, PSA 98, QED 0.81
Compound (SMILES): CCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC
InChIKey: BFQFMESTASTCIV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.36, ALogP 2.32, HBA 6, HBD 0, PSA 61.19, QED 0.49
Compound (SMILES): CCCCn1/c(=N\C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: SJBIVUCLUBIECH-MKFPQRGTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 578, ALogP 5.12, HBA 9, HBD 0, PSA 121.06, QED 0.19
Compound (SMILES): CCOC(=O)CC(=O)CSCC(=O)Nc1ccc(C)cc1
InChIKey: VLDKRQAWVOKFLY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.39, ALogP 2.19, HBA 5, HBD 1, PSA 72.47, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: UYQNXFGGJSWAGN-LABNAMAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.46, ALogP 4.96, HBA 2, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: CQVLIEXZVXLFLG-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 290.79, ALogP 3.35, HBA 3, HBD 0, PSA 19.62, QED 0.86
Compound (SMILES): O=C1NC(=S)SC1=C1CCCCCC1
InChIKey: LBNZBMZVSDLBMK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 227.35, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccc(NC(C)=O)cc2)NC(=O)N1
InChIKey: IAPHDQTXTXQIRH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 2.62, HBA 4, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): O=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1
InChIKey: BPEZFHQODUPVMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.55, ALogP 2.85, HBA 5, HBD 1, PSA 78.41, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(CC(=O)NN(C)C)coc2c1
InChIKey: YWYQMRUISTXELD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.31, ALogP 2.18, HBA 3, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): CCOc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: HVTOIVQOEICGBF-YBEGLDIGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.47, ALogP 3.05, HBA 5, HBD 2, PSA 88.1, QED 0.53
Compound (SMILES): CCCCCCCN1CCN=C1N(C)C
InChIKey: GXVVMIDTTWQZHB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 211.35, ALogP 2.19, HBA 3, HBD 0, PSA 18.84, QED 0.63
Compound (SMILES): COc1cccc(C2=C(C(C)=O)Sc3nnc(C4CCCCC4)n3N2C(C)=O)c1
InChIKey: OTYMZPNOICEQHD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.52, ALogP 3.88, HBA 7, HBD 0, PSA 77.32, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: MMIJKEYDBFUADN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 278.33, ALogP 3.01, HBA 5, HBD 1, PSA 60.45, QED 0.87
Compound (SMILES): CCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Br)cc2)n(C)c1=O
InChIKey: DMTQDVYNPGWCKW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.32, ALogP 3, HBA 7, HBD 0, PSA 65.06, QED 0.58
Compound (SMILES): Cc1coc(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: RKYKEXUGEHJUOI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 375.42, ALogP 3.9, HBA 4, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): COc1ccc(C2=NOC(Cn3nc(-c4ccccc4)cc3C(=O)NCc3ccc(C)cc3)C2)cc1
InChIKey: VOTQWTWFXFEJSF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.57, ALogP 4.99, HBA 6, HBD 1, PSA 77.74, QED 0.39
Compound (SMILES): COC(=O)C(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl
InChIKey: HITBMJZLAOGWTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.64, ALogP 2.18, HBA 5, HBD 0, PSA 65.49, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1
InChIKey: ULACOYVYZRYLCW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.85, ALogP 4.24, HBA 6, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): CCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccccc3nc21
InChIKey: ZURKURJVUXRLTR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.44, ALogP 3.7, HBA 7, HBD 1, PSA 120.02, QED 0.38
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCN2CCOCC2)c(C)o1
InChIKey: HFGNLBWQYWIQKY-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 421.52, ALogP 1.32, HBA 7, HBD 1, PSA 101.74, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: IHYLSDNEOHHCAD-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 400.83, ALogP 4.83, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)N1CCSCC1
InChIKey: ALVIZRMHYXRSAX-VOTSOKGWSA-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 292.43, ALogP 2.15, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: AMEOHHNHJQAZNI-XBXARRHUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.44, ALogP 3.22, HBA 3, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COCCN1CCn2c(nc3cc([N+](=O)[O-])ccc32)C1
InChIKey: FVALSJMCEPPZGN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 1.41, HBA 6, HBD 0, PSA 73.43, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(=S)N3CCCC3)cc2)cc1OC
InChIKey: KMOFNKKWQWFNNK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.46, ALogP 3.69, HBA 5, HBD 0, PSA 48, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1C
InChIKey: NVMYFWNEBWRKLB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.54, ALogP 3.82, HBA 7, HBD 1, PSA 103.7, QED 0.46
Compound (SMILES): COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1OC
InChIKey: LFOWTYBMWJIUEH-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 287.36, ALogP 3.13, HBA 5, HBD 0, PSA 57.85, QED 0.85
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIKey: UBMWHVHMCRUPBS-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 552.7, ALogP 5.56, HBA 9, HBD 1, PSA 104.69, QED 0.29
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccccc4Cl)c3C)nc2c1
InChIKey: KNJVSTPFXCNKSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.9, ALogP 6.09, HBA 4, HBD 1, PSA 64.36, QED 0.42
Compound (SMILES): COc1ccc(CN2CCC(=O)N(CCO)CC2)cc1OC
InChIKey: SREHYVURYPMXAE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.38, ALogP 0.73, HBA 5, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1
InChIKey: SUCKTGWMLQGJGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.45, ALogP 3.72, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(c1cc(OC)ccc1OC)C(C#N)=C(N)O2
InChIKey: LILOENSWCWHNFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.39, ALogP 1.75, HBA 8, HBD 2, PSA 132.48, QED 0.72
Compound (SMILES): Cl.O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cccnc2)SC1
InChIKey: INRLPPCRQYTHHF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.39, ALogP 2.8, HBA 8, HBD 0, PSA 86.17, QED 0.51
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: FZHMFUGXAAQGRH-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 535.9, ALogP 6.73, HBA 4, HBD 1, PSA 56.15, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCC1
InChIKey: RVWWLPYYWBWHSO-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.46, ALogP 2.41, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): OCCN1CCN(C(S)=Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: MPXNLHPGSSJMFC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.48, ALogP 3.01, HBA 4, HBD 2, PSA 48.3, QED 0.49
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VKVQTXOAXGCKGV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 457.38, ALogP 3.95, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): Cc1ccc(OCc2nnc(SC3CCc4ccccc4C3=O)n2C)cc1
InChIKey: MGISCYPVPASPCC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.49, ALogP 3.99, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): N#C/C(=C\c1cccs1)Sc1nc2ccccc2s1
InChIKey: QEHZDZTUKOFRJE-DHZHZOJOSA-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 300.43, ALogP 5.01, HBA 5, HBD 0, PSA 36.68, QED 0.5
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccccc1N1CCCC1
InChIKey: IKRCNBPZFZWRLB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.48, ALogP 4.74, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: UJVPNLQXBDIMCH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.48, ALogP 3.56, HBA 5, HBD 1, PSA 45.46, QED 0.69
Compound (SMILES): Cc1ccc(-c2noc(CN(C)C(=O)c3ccc(Br)o3)n2)cc1
InChIKey: ZEGBOBJBZAMMOF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.21, ALogP 3.67, HBA 5, HBD 0, PSA 72.37, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2cn(-c3ccc(C)cc3)c(=O)c3ccccc23)cc1
InChIKey: NEHGNFUCJIMXEC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.46, ALogP 4.7, HBA 6, HBD 0, PSA 74.6, QED 0.34
Compound (SMILES): COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: KMFUIVUOTNVPOL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.41, ALogP 1.57, HBA 5, HBD 2, PSA 97.39, QED 0.79
Compound (SMILES): CCC1CCCCN1C(=O)COC(=O)c1cc2ccccc2cc1O
InChIKey: FIHOXQFVGFCRLO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 3.49, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CC3Sc4ccccc4NC3=O)CC2)c1
InChIKey: CQNHKRPCQSBZED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.53, ALogP 3.46, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1N=C(S)Nc1cccc(Cl)c1C
InChIKey: GFLAJFYNZMNMOQ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  39828 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.02, ALogP 4.86, HBA 4, HBD 2, PSA 71, QED 0.38
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cnc2ccccc21
InChIKey: JESYMPMSOOWJOQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.83, ALogP 3.63, HBA 5, HBD 0, PSA 61.19, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1n[nH]c(N)n1
InChIKey: AWKWPHZTTYZSHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.5, ALogP 0.45, HBA 8, HBD 3, PSA 143.3, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O
InChIKey: XZGKVNRECRFYHV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.4, ALogP 2.53, HBA 5, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1
InChIKey: UDJXLFVUHXMBSD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.47, ALogP 5.89, HBA 4, HBD 1, PSA 68.54, QED 0.3
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)cc1
InChIKey: FVWMYIFEQVVRDQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.55, ALogP 3.53, HBA 5, HBD 2, PSA 83.81, QED 0.54
Compound (SMILES): CCc1ccccc1NC(=O)CCCSc1nc2ccccc2s1
InChIKey: BQNZYRBHJBXTQV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.52, ALogP 5.37, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1cc(OC)c([C@H]2C=C(C)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: ZMFODHOIRRPETD-ZNMIVQPWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 302.41, ALogP 4.42, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: UQFXIMOKNSXXKZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 1.47, HBA 5, HBD 1, PSA 82.86, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(c3nc(NC(C)(C)C)nc(N4CCCCC4)n3)CC2)cc1
InChIKey: OMNDXCBHUSIAJJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.58, ALogP 3.41, HBA 8, HBD 1, PSA 69.65, QED 0.78
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccccc4Cl)CC3)ccc21
InChIKey: AFAYCEDPANCOIB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.94, ALogP 2.5, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC1c1nc2ccccc2s1
InChIKey: DCANLZZDWGBFHM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.35, ALogP 5.13, HBA 4, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)s3)C2)cc1
InChIKey: YVSIYPSGZXEKQH-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 398.54, ALogP 1.74, HBA 7, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): CCCCN(C)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C
InChIKey: SDHGICIKUAFKMK-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 322.43, ALogP 3.38, HBA 4, HBD 0, PSA 63.41, QED 0.82
Compound (SMILES): N=c1c(-c2nc3ccccc3[nH]2)cc(C(=O)c2ccco2)nn1-c1ccccc1
InChIKey: SHZKHMMWAQIQNH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.39, ALogP 3.72, HBA 6, HBD 2, PSA 100.56, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CC)CC)ccc1-2
InChIKey: AEESOEJLSASDMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 2.95, HBA 6, HBD 1, PSA 107.35, QED 0.41
Compound (SMILES): NC(=O)c1cc(C(N)=O)nc(Cl)n1
InChIKey: ZYWSYFLWTQEGRJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.59, ALogP -0.67, HBA 4, HBD 2, PSA 111.96, QED 0.62
Compound (SMILES): CC1(C)C(O)CC(O)[C@]2(C)C1CC(O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@]312
InChIKey: MGQUMSFBIYXTTE-JLKWYSADSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 2.98, HBA 7, HBD 3, PSA 112.66, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCc2cn3cccc(C)c3n2)s1
InChIKey: XPQZRMTVTGTAJO-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 381.53, ALogP 5.15, HBA 7, HBD 1, PSA 55.11, QED 0.48
Compound (SMILES): Cc1cccc(N=C(S)Nc2ccccn2)c1C
InChIKey: RJZBINCECOVLGV-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 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccsc2)CC1
InChIKey: FTXDRESKYABQPT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.45, ALogP 2.16, HBA 6, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)CC1
InChIKey: BDSRJSFQKIIYEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.58, ALogP 2.7, HBA 7, HBD 0, PSA 102.45, QED 0.5
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: SCFKQSNSHLPMLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.43, ALogP 2.79, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QJWQOBZPPCAFMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.57, ALogP 3.99, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): O=C(CSc1ncnc2c1sc1ccccc12)Nc1ccc(Br)cc1
InChIKey: JIWHLFOHVFBBLC-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 430.35, ALogP 5.34, HBA 5, HBD 1, PSA 54.88, QED 0.35
Compound (SMILES): C=C(C)C(=O)c1ccc(OC)cc1
InChIKey: SLINAHDDDUJVFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.21, ALogP 2.45, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1F
InChIKey: RFEPMWJXQWGOTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 342.37, ALogP 3.11, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12
InChIKey: HSOCTYXEXMUMPG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.9, ALogP 2.88, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): Cc1cccc(N2C(=O)SC(N(CC(=O)O)c3cccc(C)c3)C2=O)c1
InChIKey: KZEIPYRWOLXGQH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.43, ALogP 3.42, HBA 5, HBD 1, PSA 77.92, QED 0.87
Compound (SMILES): CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1
InChIKey: JDSFSVPZISONKO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.82, ALogP 2.7, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2F)c(C)c1
InChIKey: PZLBNHMMHRWFQD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.44, ALogP 3.22, HBA 3, HBD 2, PSA 81.26, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1
InChIKey: WDGBJPKNNCSOHX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.51, ALogP 4.47, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): COc1cccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)c1
InChIKey: BFSGOLWAUQDRDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 19995.95 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.34, ALogP 2.9, HBA 6, HBD 2, PSA 110.09, QED 0.76
Compound (SMILES): CC(C)Cn1c(SCc2cccc(F)c2)nc2ccsc2c1=O
InChIKey: KHSWRMMZJKIKQQ-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 348.47, ALogP 4.55, HBA 5, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1/C=C/N(C)C
InChIKey: NFVMKPIHLAAYOL-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 2.94, HBA 5, HBD 1, PSA 79.62, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C
InChIKey: NJMYZOQITZNISH-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 470.6, ALogP 2.16, HBA 5, HBD 1, PSA 90.03, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1
InChIKey: BJWJYVREKJFWRQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 504.01, ALogP 3.42, HBA 6, HBD 0, PSA 88.92, QED 0.51
Compound (SMILES): CC(=O)c1cn(CCOc2ccccc2C)c2ccccc12
InChIKey: MLUGAQLEAMVUAN-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  3660 nM (pChEMBL 5.436999797821045)
Descriptors: MW 293.37, ALogP 4.23, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIKey: RHJYBYJQABKPKJ-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 474.56, ALogP 3.01, HBA 7, HBD 1, PSA 108.91, QED 0.61
Compound (SMILES): Cc1cccc(C2=N/C(=C\c3cccs3)C(=O)O2)c1
InChIKey: ULZXCRUOWAOMQL-LCYFTJDESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.33, ALogP 3.4, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CC(C)c1cnc2c(c1SCc1cccc(F)c1)c(=O)n(C)c(=O)n2C
InChIKey: AHIFLMGJTUPMRJ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.45, ALogP 3.19, HBA 6, HBD 0, PSA 56.89, QED 0.66