lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)NN)s2)cc1
InChIKey: QIEBMORFYOBPFY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 326.4, ALogP 1.16, HBA 6, HBD 3, PSA 114.18, QED 0.44
Compound (SMILES): COc1cccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)C2CC2)c1OC
InChIKey: AEGOBAOSTAGKEJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 412.49, ALogP 3.7, HBA 5, HBD 1, PSA 81.01, QED 0.72
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NC2CCCC2)o1
InChIKey: RQWRQCDHTZZSIV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.38, HBA 4, HBD 1, PSA 76.38, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(c2nccc(C)n2)CC1
InChIKey: SPFHRFSLSIMJBJ-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 284.36, ALogP 2.12, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): O=C1C=C(NNC(=O)c2cccnc2)CC(c2ccco2)C1
InChIKey: MWGQTFCXCHHPEG-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 297.31, ALogP 1.94, HBA 5, HBD 2, PSA 84.23, QED 0.84
Compound (SMILES): Cc1cc(C)n(Cc2ccc(Cl)cc2Cl)c(=O)c1S(=O)(=O)c1ccccc1
InChIKey: HDZUSZZQDJTLGH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.33, ALogP 4.65, HBA 4, HBD 0, PSA 56.14, QED 0.62
Compound (SMILES): CC(NC(=O)CN1C(=O)NC(C)(c2cccc3ccccc23)C1=O)c1ccccc1
InChIKey: ZWXYCNISVYACOS-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 401.47, ALogP 3.48, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CSCc1cc(N2CCOCC2)nc(-c2ccccc2)n1
InChIKey: MLNZIJKKSLNUDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 301.42, ALogP 2.84, HBA 5, HBD 0, PSA 38.25, QED 0.87
Compound (SMILES): CC(C)N1CCN(CCCc2ccccc2)CC1CCO
InChIKey: BJMOVCGRXXLABN-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 290.45, ALogP 2.4, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): O=C(O)c1cnn2c1C(=O)N(Cc1cccs1)CC2
InChIKey: BWJGJLSWBBBNFM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.3, ALogP 1.3, HBA 5, HBD 1, PSA 75.43, QED 0.92
Compound (SMILES): CCOC(=O)COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2
InChIKey: JFSWDHKRJXDNRI-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 374.4, ALogP 3.92, HBA 6, HBD 0, PSA 85.35, QED 0.63
Compound (SMILES): CC(O)(C#CCN1CCOCC1)c1ccccc1.Cl
InChIKey: OWICDXGKMYQNNA-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 245.32, ALogP 1.23, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CN(C)c1cc(-c2ccc(Cl)cc2)oc(=O)c1Cl
InChIKey: BPNPNRYPGVAZSZ-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 284.14, ALogP 3.68, HBA 3, HBD 0, PSA 33.45, QED 0.84
Compound (SMILES): Cc1cc(Cl)ccc1Nc1ncccc1C(N)=O
InChIKey: CQLNDXQKFYZEER-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 261.71, ALogP 2.89, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC(C)N=C(S)NNc1nc2ccccc2s1
InChIKey: ITPBAFYOOMCNQW-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 266.4, ALogP 2.91, HBA 4, HBD 3, PSA 49.31, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: GNRNZJDXIMZHHP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 434.31, ALogP 3.95, HBA 4, HBD 1, PSA 76.38, QED 0.64
Compound (SMILES): O=C(Cc1cccs1)NCc1ccco1
InChIKey: DFLQGUYWSYUWKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.28, ALogP 2.2, HBA 3, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc2n1CCCCC2
InChIKey: AWCDAOHRQOKLBW-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 291.78, ALogP 3.55, HBA 4, HBD 0, PSA 39.94, QED 0.87
Compound (SMILES): C=CCOC(=O)c1c(C)nc2cc3c(cc2c1C)OCO3.Cl
InChIKey: NYGZNMOWEPOPHZ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 285.3, ALogP 2.92, HBA 5, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CC(/C=C1\SC(=S)N(c2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1
InChIKey: RDOICLHGZLWRBO-YMGXUNRSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.48, ALogP 4.74, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(NS(=O)(=O)c3ccccc3)C2=S)cc1OC
InChIKey: YZUABYFVZCMEQE-LFIBNONCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.54, ALogP 3.43, HBA 7, HBD 1, PSA 84.94, QED 0.55
Compound (SMILES): CC(=O)N(C(C)=O)c1c(N2CCCC2)c2ccccc2oc1=O
InChIKey: UUERDXRMQMVNCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.34, ALogP 2.29, HBA 5, HBD 0, PSA 70.83, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1
InChIKey: KFTDPBMULWTNGW-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 353.42, ALogP 3.88, HBA 5, HBD 1, PSA 81.16, QED 0.73
Compound (SMILES): COc1ccc(Cc2nnc(S)n2NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: AFVCTGJFDMMNNN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.31, ALogP 4.25, HBA 6, HBD 3, PSA 81.07, QED 0.54
Compound (SMILES): CC(=O)NC1C(=O)N=C(SCC(=O)NCc2ccccc2)NC1=O
InChIKey: KIRUWFGTSPCTNY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.38, ALogP -0.45, HBA 5, HBD 3, PSA 116.73, QED 0.62
Compound (SMILES): Cc1cccc2sc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)nc12
InChIKey: OOTLOZUFJCPEKN-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 449.56, ALogP 4.61, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): Fc1ccc(Oc2ncccn2)c(F)c1
InChIKey: UGKJNRBNRXLJEP-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 208.17, ALogP 2.55, HBA 3, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): CC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: JDTMDJFBCTYRPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.28, ALogP 1.99, HBA 4, HBD 1, PSA 76.11, QED 0.69
Compound (SMILES): COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
InChIKey: VAORILFRBQMIFM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.47, ALogP 2.54, HBA 8, HBD 1, PSA 95.07, QED 0.56
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)Oc1ccccc1
InChIKey: UFHWFMXXTMRVLQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.75, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): c1ccc(N2CCN(Cc3ccsc3)CC2)nc1
InChIKey: JJZAYFRBTJFRPC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 259.38, ALogP 2.47, HBA 4, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCOC(=O)c1c(CN(CC)CC)n(C)c2cc(Br)c(O)cc12.Cl
InChIKey: FYCWEJVPWWIWMX-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.29, ALogP 3.66, HBA 5, HBD 1, PSA 54.7, QED 0.77
Compound (SMILES): Cc1c(OC(C)C(=O)NCc2cccnc2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: JNHZCTBTPZVTAH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 3.46, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)O)cc1O
InChIKey: BWXLCOBSWMQCGP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.17, ALogP 1.03, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21
InChIKey: AUEWKWSWSOPFQW-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 317.39, ALogP 4.59, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): O=C1CNC(=O)/C1=C\N1CCCCC1
InChIKey: ORDYICZPIDQGMK-FPLPWBNLSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 194.23, ALogP 0.06, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1nn2c(NCCN3CCOCC3)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: XMQCHSRAEXBLLI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.52, ALogP 3.33, HBA 6, HBD 1, PSA 54.69, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(COc3ccccc3SC)on2)CC1
InChIKey: WDNQZDWUPVCJRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.5, ALogP 3.33, HBA 7, HBD 1, PSA 93.9, QED 0.69
Compound (SMILES): CC(C)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: NCJVNLHRTXRGDM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.32, ALogP -0.24, HBA 6, HBD 2, PSA 110.26, QED 0.74
Compound (SMILES): Cl.OC(COc1c(F)cc(Br)cc1F)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: HRQUHVFLRNNSIO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.28, ALogP 3.43, HBA 4, HBD 1, PSA 35.94, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccccc1
InChIKey: MJLILFOYULMGTL-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 494.6, ALogP 3.89, HBA 8, HBD 2, PSA 118.87, QED 0.34
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21
InChIKey: WVIJKEMCEMMVLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.36, ALogP 3.29, HBA 4, HBD 2, PSA 71.33, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: YTNXBDRGDUEWNI-SILNSSARSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.45, ALogP 4.29, HBA 4, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): Cc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1
InChIKey: KHYTZRINWYIBRO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.31, ALogP 3.85, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1
InChIKey: UXRNKJBJGZCOQM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.37, ALogP 3.77, HBA 7, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC1C2=NN(/C(C)=C/C(C)=O)C1c1cccc(F)c1
InChIKey: LCKCLJIDKCZHPN-SDNWHVSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.45, ALogP 4.65, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): CN1/C(=C\C(=O)c2cccs2)C(C)(C)c2ccccc21
InChIKey: SYIQCWWBAWXTEM-WJDWOHSUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1
InChIKey: VXZAWZFSFJRXBB-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 303.45, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CCC12C(=O)C(CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)C12
InChIKey: MNFWZFBOPHBPIM-TWFQBQIASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.56, ALogP 5.79, HBA 3, HBD 0, PSA 54.45, QED 0.45
Compound (SMILES): Clc1ccc(C2=NN=C3COc4ccccc4N3C2)cc1
InChIKey: HLQYBTTZCBFSTF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.75, ALogP 3.36, HBA 4, HBD 0, PSA 37.19, QED 0.81
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl
InChIKey: VQAXFCNJQLWNQU-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 412.85, ALogP 4.25, HBA 5, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): Cn1c(SCC(=O)O)nnc1C1CCCCC1
InChIKey: BNHIXPXOCQCHTR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.34, ALogP 2.04, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCCCC3
InChIKey: WNUSFJKCSANUJV-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 329.47, ALogP 3.77, HBA 4, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)cc1
InChIKey: SIVOZAHMIKAPRY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.41, ALogP 3.22, HBA 5, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)c1ccc(Br)o1
InChIKey: UATCTXJLCXPZJE-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 315.17, ALogP 1.78, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): CCn1cc(CNCc2c[nH]nc2-c2cc3ccccc3o2)cn1
InChIKey: GIJBLTVISGYIGQ-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 321.38, ALogP 3.33, HBA 5, HBD 2, PSA 71.67, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc(F)ccc1Sc1cc(Cl)ccc1Cl
InChIKey: YWWHWGKKDXFPNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.24, ALogP 4.99, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1nn(C)c(Cl)c1C(=O)NC(C(=O)O)c1ccccc1
InChIKey: RPZOCZJKTZOSID-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 307.74, ALogP 1.94, HBA 4, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1cccc(N(C)C)c1
InChIKey: PQRVNBAUMPPTHY-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 272.32, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1c(C)noc1C
InChIKey: QSSNYDRTMUGKFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.55, ALogP 4.14, HBA 6, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): CC(Nc1ccccc1N1CCCCC1)C(=O)N1CCc2ccccc21
InChIKey: XSRARCIZIZJZDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.48, ALogP 4.07, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COC(=O)c1ccccc1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: ORUXIYQGYXPKSE-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.29, ALogP 2.04, HBA 5, HBD 1, PSA 81.7, QED 0.69
Compound (SMILES): O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCN(c2ccccc2F)CC1
InChIKey: SGZSUARORJIAKV-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 477.59, ALogP 3.26, HBA 7, HBD 0, PSA 70.39, QED 0.58
Compound (SMILES): Cc1nnc(NC(=O)CN2CC(C)OC(C)C2)s1
InChIKey: VAPZZJJGAHMFGS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.36, ALogP 0.89, HBA 6, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1
InChIKey: PWYSHXWZNMUGTR-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 316.37, ALogP 0.1, HBA 6, HBD 1, PSA 116.21, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: REYGJKCQBIGJFX-VLGSPTGOSA-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 392.48, ALogP 5.24, HBA 6, HBD 1, PSA 83.21, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: LZLJERNWBYCFQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.88, ALogP 4.33, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O
InChIKey: UUQGXMVRLGPUKQ-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 404.51, ALogP 3.64, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): COc1ccc2nc(O)c(CN(C)C(=O)c3ccncc3)cc2c1
InChIKey: YUMYPBDOPOHTHJ-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 323.35, ALogP 2.62, HBA 5, HBD 1, PSA 75.55, QED 0.8
Compound (SMILES): CC1C=CCC2C(=O)N(c3ccccc3OC(=O)c3cccs3)C(=O)C12
InChIKey: ITBIMKNRHQWUBG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.43, ALogP 3.67, HBA 5, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): Cc1n[n+](CC(=O)c2ccc(Cl)cc2Cl)c(C)n1N.[Br-]
InChIKey: JLQPXKHEEPUZLA-UHFFFAOYSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.17, ALogP 1.69, HBA 4, HBD 1, PSA 64.79, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: YSMICCQDZMFHHE-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 371.39, ALogP 3.27, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CCc1c(C)nc(SCC(=O)Nc2cccc(Br)c2)nc1O
InChIKey: NTMLJWBQPIYWNV-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 382.28, ALogP 3.55, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): O=C(NCCc1ccc2c(c1)OCCO2)c1cc2ccccc2o1
InChIKey: RSSQMAWUVUHHGX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 3.18, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: AQAGQKVIWNPDQI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 3.39, HBA 4, HBD 3, PSA 83.37, QED 0.72
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: GJKIJLYNNLIZAL-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 393.44, ALogP 1.84, HBA 5, HBD 2, PSA 93.19, QED 0.67
Compound (SMILES): CS(=O)(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1
InChIKey: VJTHEQZFZWCTPV-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 360.82, ALogP 3.99, HBA 5, HBD 0, PSA 69.15, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(Br)cc1
InChIKey: QOXYKTGEDLAAAB-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 424.29, ALogP 4.69, HBA 4, HBD 0, PSA 55.73, QED 0.67
Compound (SMILES): BrCCOCCOc1ccc2ccccc2c1
InChIKey: IGZPGSUGRAOKGD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.18, ALogP 3.63, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)c1c[nH]c(C(=O)O)c1
InChIKey: BSNVGIOVSZCLQA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.24, ALogP 2.14, HBA 2, HBD 2, PSA 70.16, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CC2CCCC2)cc1Cl
InChIKey: GVGDOADEQOTDDW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.79, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: KABSKPYXGVJMIN-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 399.5, ALogP 1.37, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
InChIKey: AMMMMNLBSKHZDE-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 487.65, ALogP 3.19, HBA 5, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: RPHGYWWGMMFYIZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.45, ALogP 2.88, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)nc1
InChIKey: VXBYDSNIFIKHSG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.83, ALogP 4.66, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1
InChIKey: RISPFKNYFJNVKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 3.34, HBA 4, HBD 1, PSA 81.05, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2cn3ccccc3n2)s1
InChIKey: BKLPTBXEHVJKSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.43, ALogP 2.44, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nc(-c2ccco2)ccc1=O
InChIKey: VHZLGANANUEAAU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.35, ALogP 2.54, HBA 6, HBD 1, PSA 86.36, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: CRLJHTVOVQXTPL-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 384.87, ALogP 3.27, HBA 5, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIKey: HRAHPHIQUKWDEK-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 288.31, ALogP 3, HBA 4, HBD 1, PSA 70.71, QED 0.8