lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NC1CCCCC1
InChIKey: WDPVXPDAYLASLR-ZHACJKMWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.77, ALogP 3.8, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccccc1OCCCn1c(CCNC(=O)C2CCCCC2)nc2ccccc21
InChIKey: FFFANTMLBQMYJQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.57, ALogP 4.75, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)o1
InChIKey: YWDVDAAVROUAAF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.32, ALogP 2.59, HBA 6, HBD 2, PSA 113.75, QED 0.75
Compound (SMILES): COC(CNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2)OC
InChIKey: DICSAFOGZYHWLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.37, ALogP 0.2, HBA 5, HBD 2, PSA 96.97, QED 0.59
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1Cl
InChIKey: QSRIWRGQGZFGJB-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 447.94, ALogP 4.05, HBA 7, HBD 0, PSA 73.66, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1C
InChIKey: YSMIZYYJUMNFIZ-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 392.46, ALogP 2.09, HBA 6, HBD 3, PSA 114.93, QED 0.57
Compound (SMILES): O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1
InChIKey: SPJOZZSIXXJYBT-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 268.72, ALogP 3.11, HBA 3, HBD 0, PSA 43.37, QED 0.8
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)COc2ccccc2Cl)C1C
InChIKey: GZWISLYFTFITLQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 353.85, ALogP 3.2, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1
InChIKey: WAXNSAUEGUCFGA-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 358.46, ALogP 4.14, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3nccs3)cc2)c(C)c1Cl
InChIKey: QXGQILWUEPFTRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.84, ALogP 3.91, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIKey: UPVAMOSEJFBYAL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.53, ALogP 2.68, HBA 7, HBD 1, PSA 86.97, QED 0.37
Compound (SMILES): Cc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cccc12
InChIKey: JQBCHOWMNYKZNR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 3.24, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cccc1-c1nc2cc(Cl)ccc2o1
InChIKey: QTYJFMVTLNYJFR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.87, ALogP 6.88, HBA 6, HBD 1, PSA 111.41, QED 0.22
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)NN)o2)c(OC)c1
InChIKey: OYLJDKZZHNKQAX-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 304.35, ALogP 2.42, HBA 5, HBD 2, PSA 86.72, QED 0.47
Compound (SMILES): O=S1(=O)CCOC[C@H](c2ccccc2)N1Cc1cccc(Cl)c1
InChIKey: HQQZQHCOMBGQED-QGZVFWFLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.86, ALogP 3.24, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccco3)cc2)C1
InChIKey: YYSUYIADQSHFML-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.48, ALogP 2.88, HBA 4, HBD 1, PSA 79.62, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1
InChIKey: KVYXOKYZPKLMFG-OQKWZONESA-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 449.51, ALogP 3.52, HBA 7, HBD 0, PSA 91.52, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)CC2)cc1
InChIKey: WPRJZIGDAXSBLL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.59, ALogP 2.81, HBA 6, HBD 1, PSA 113.09, QED 0.63
Compound (SMILES): Cc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c1
InChIKey: UWNKFKHRIYJUOK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.48, ALogP 5.06, HBA 6, HBD 0, PSA 67.64, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)C2CCC(=O)N2)c(C)c1
InChIKey: SVKKGSZIFWXSAT-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 304.35, ALogP 1.37, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: OKKFEPPEZMREDB-HSLRYKKOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 763.79, ALogP 3.92, HBA 15, HBD 0, PSA 180.78, QED 0.07
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NC1CCCC1
InChIKey: SENRFQCSBHVNMR-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 378.43, ALogP 2.29, HBA 6, HBD 2, PSA 97.12, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: WMRASZZKCDJDLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 2.87, HBA 4, HBD 0, PSA 63.16, QED 0.69
Compound (SMILES): CCN(CC)C(=O)C1CC(=O)OC1(C)C
InChIKey: KQEOLVGEUGJPBM-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 213.28, ALogP 1.2, HBA 3, HBD 0, PSA 46.61, QED 0.66
Compound (SMILES): CCc1ccc(CNC(=O)C2COc3ccccc3C2)cc1
InChIKey: AZGSWSFGTDQEQY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.38, ALogP 3.12, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CC(=O)Nc1c(C(=O)Nc2cccc(C)c2)nnn1-c1ccc(C)cc1
InChIKey: UORGSDRZBKZJQD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.39, ALogP 3.09, HBA 5, HBD 2, PSA 88.91, QED 0.76
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)c1
InChIKey: MBFNULUCGSJHGU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 401.51, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MZWNMPVRUFGZKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.25, ALogP 2.4, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): CN(C)/C=N/c1cc(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: SSOBBOWTPAOKDG-XNTDXEJSSA-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 272.31, ALogP 0.81, HBA 4, HBD 1, PSA 70.46, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)c1
InChIKey: FEVIZMOHKGCIEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.42, ALogP 5.07, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCCC3)cc2c1C
InChIKey: PYWVAXQAFHOZLV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 428.51, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): C=C(Nc1ccc(OC)cc1)C(=O)OC
InChIKey: KXOGDHVJVUNEDZ-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 207.23, ALogP 1.79, HBA 4, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): O=C(Nc1ccc(O)cc1C(=O)O)c1cccc(Br)c1
InChIKey: RTWXTCVRZFFJIJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.14, ALogP 3.11, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): O=C(COC(=O)C1CCC1)NC(=O)c1ccccc1
InChIKey: GUJDRPNJNZMXGL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCCC1
InChIKey: MIBPKOFRCFCING-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.83, ALogP 4.19, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1
InChIKey: XAEOODXOZXGHIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.4, ALogP 3.08, HBA 7, HBD 0, PSA 91.67, QED 0.48
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1
InChIKey: VMLRSHBRVLASIT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 378.45, ALogP 4.38, HBA 4, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): O=c1oc2ccccc2n1CSc1nc2ccccc2s1
InChIKey: BRHLUJVLPMNGRC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.39, ALogP 3.95, HBA 6, HBD 0, PSA 48.03, QED 0.54
Compound (SMILES): CC(C)c1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIKey: CTRRKHJTVSPNHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.59, ALogP 2.92, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): CCCc1c(O)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc1O
InChIKey: MHBNRGDMRVEKOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.49, ALogP 2.31, HBA 8, HBD 3, PSA 113.8, QED 0.41
Compound (SMILES): CC1CCCCN1Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12
InChIKey: VFKFAHXTUGUHIJ-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 418.32, ALogP 5.85, HBA 4, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): Nc1nnc(SCc2cc3c(cc2Cl)OCO3)s1
InChIKey: SYXGZNOHHHTOKD-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 301.78, ALogP 2.79, HBA 7, HBD 1, PSA 70.26, QED 0.88
Compound (SMILES): Cc1cc2c(c(N3CCOCC3)n1)C(=O)OC2
InChIKey: OSTRKCIUKBNNKF-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 234.25, ALogP 0.9, HBA 5, HBD 0, PSA 51.66, QED 0.68
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: OUIDHMRCLSZNME-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.45, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCc2ccccc2C1
InChIKey: AQTYMDRQZSCWPQ-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 320.35, ALogP 3.25, HBA 4, HBD 1, PSA 66.57, QED 0.79
Compound (SMILES): O=C1c2ccccc2SCC12COC(c1ccccc1)OC2
InChIKey: KPLYKHKJNQKVSK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 3.71, HBA 4, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCN(Cc3cccs3)CC2)cc1F
InChIKey: HICWLIIPWGAGPU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.5, ALogP 3.6, HBA 5, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): O=C1Cc2cc([N+](=O)[O-])ccc2N1c1c(Cl)cccc1Cl
InChIKey: PZUMKSUWFBJQMS-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 = 1786.6 nM (pChEMBL 5.75)
Descriptors: MW 323.13, ALogP 4.12, HBA 3, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): N#Cc1sc(NCc2cccc(Cl)c2)nc1Cl
InChIKey: OQMONEKTLCOEPM-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 284.17, ALogP 3.93, HBA 4, HBD 1, PSA 48.71, QED 0.93
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(ccc(=O)n3CC(=O)Nc3cccc(F)c3)c2)CC1
InChIKey: IKWYPISWBMVXNV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.53, ALogP 3.2, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): Cc1c(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CCO)c(=O)n(-c2ccccc2)n1C
InChIKey: ZXKAXHQTRARVDZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.56, ALogP 2.31, HBA 9, HBD 2, PSA 111.15, QED 0.31
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
InChIKey: OCXSDHJRMYFTMA-KMFBOIRUSA-M
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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.48, ALogP 2.48, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc(F)cc1
InChIKey: ASMXBNYBIJRDSH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.37, ALogP 5.4, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): COCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIKey: HZFNNRCAJLIPRU-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 408.55, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1
InChIKey: LOZSLHBEOYRVMZ-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 475.52, ALogP 4.47, HBA 7, HBD 0, PSA 91.79, QED 0.38
Compound (SMILES): Cc1ccc(CSc2nnc3nc(C)cc(C)n23)cc1
InChIKey: BWODKRMFRKXKSJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.39, ALogP 3.34, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
InChIKey: BBWOJGQDESHHFS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.32, ALogP 2.72, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: QAYWHHSSEGLLME-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.21, ALogP 2.8, HBA 6, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: VIKZNAHTYAIAPS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.38, ALogP 2.61, HBA 6, HBD 2, PSA 110.28, QED 0.74
Compound (SMILES): CC(C)C(=O)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: ZWCWTOMXQFQEDN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 3.45, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIKey: HGWSFJFLMCAGJC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.44, ALogP 3.76, HBA 5, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): Cc1cccc(N=C(S)NCCc2ccc(Cl)cc2)c1C
InChIKey: OUHCBIATBUUDPO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.87, ALogP 4.71, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCC1
InChIKey: WGYWPRVYDZABQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.58, ALogP 0.96, HBA 7, HBD 1, PSA 103.4, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)cc(C)c2)cn1
InChIKey: BNQVUQSZXQSEBE-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 27376 nM (pChEMBL 4.559999942779541)
Descriptors: MW 271.32, ALogP 3.35, HBA 3, HBD 2, PSA 63.25, QED 0.9
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCc3ccco3)c3ccccc3c2=O)cc1Cl
InChIKey: PLIOMXLVTZBWKB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.88, ALogP 2.69, HBA 7, HBD 2, PSA 115.46, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1
InChIKey: HVMFSQLJJIWSHY-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39865 nM (pChEMBL 4.39900016784668)
Descriptors: MW 362.43, ALogP 3.31, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COC(CN1C(=O)C(O)=C(C(C)=O)C1c1ccccn1)OC
InChIKey: ZELNEDXZGBHEEM-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 306.32, ALogP 0.98, HBA 6, HBD 1, PSA 88.96, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1
InChIKey: DJTKIILFRBLODT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.39, ALogP 4.95, HBA 4, HBD 0, PSA 58.74, QED 0.5
Compound (SMILES): CCN(CCNC(=O)C1CCCN(Cc2nc(-c3ccc(OC)cc3)oc2C)C1)c1ccccc1
InChIKey: YOYUUSBSHSOWDK-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 476.62, ALogP 4.51, HBA 6, HBD 1, PSA 70.84, QED 0.46
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: UIVSCJBILMMHIU-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 487.58, ALogP 4.27, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2cc(COc3cncc(Cl)c3)on2)c1C
InChIKey: LDLVTEAHAXPPFY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.84, ALogP 3.07, HBA 7, HBD 1, PSA 95.07, QED 0.67
Compound (SMILES): CCCCCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: QCHYILFGPLNBNY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 4.43, HBA 5, HBD 0, PSA 65.49, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: GQINTTSVEKRFNV-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 352.82, ALogP 3.48, HBA 3, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21
InChIKey: PTVWOQVZRLYBMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 3.73, HBA 4, HBD 2, PSA 86.29, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FYNUZULLPZMHMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.45, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1cccc(Cl)c1
InChIKey: QEPZSJRMSHIRBH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 381.82, ALogP 4.82, HBA 6, HBD 0, PSA 70.15, QED 0.47
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: MBAQDYOOJIFYIV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503, ALogP 5.77, HBA 7, HBD 1, PSA 102.41, QED 0.32
Compound (SMILES): Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br
InChIKey: RZXIRSKYBISPGF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 643.59, ALogP 8.05, HBA 1, HBD 0, PSA 9.23, QED 0.3
Compound (SMILES): CCC(C)c1ccc(NC(S)=NN2CCOCC2)cc1
InChIKey: VLDDZXHPYWWPKO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.44, ALogP 3.15, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): CC(=O)Nc1ccccc1C
InChIKey: BPEXTIMJLDWDTL-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 149.19, ALogP 1.95, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1OC
InChIKey: URAQITAQCVQHLP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.32, ALogP 3.01, HBA 6, HBD 1, PSA 86.48, QED 0.78
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: FCENNMKAWKZIMS-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 380.42, ALogP 2.55, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C
InChIKey: OINFDOVRWGFVGW-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 382.49, ALogP 3.21, HBA 7, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C)c1C
InChIKey: JDHZDVWCMLCSCY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 407.47, ALogP 3.92, HBA 9, HBD 1, PSA 107.46, QED 0.46
Compound (SMILES): CSc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
InChIKey: AQOBMOJESPQNPD-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P50591
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in MDA-MB-435 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1624, AID1640]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 3.85, HBA 6, HBD 0, PSA 64.97, QED 0.41
Compound (SMILES): CNC(=O)Nc1ccc(Cl)cc1
InChIKey: XOXCBXRQHPLFNA-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 184.63, ALogP 2.09, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCn1c(C(=O)NCc2cccnc2)cc2sc(Cl)cc21
InChIKey: LXAWSKUIDCZLNN-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 319.82, ALogP 3.7, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccc(F)c3)CC2)cc1
InChIKey: QMVCBNILMUXILJ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.48, ALogP 3, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): CNc1oc(Cc2ccccc2)nc1S(=O)(=O)c1ccccc1
InChIKey: XSORZPUMLWCTEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.39, ALogP 3.14, HBA 5, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CN(Cc1cccc(Cl)c1)C(=O)C1CSC2(C)CCC(=O)N12
InChIKey: IJFCICZNYWZURA-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.86, ALogP 2.75, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(C[C@@H](C(=O)O)N1CCOCC1)c1ccccc1
InChIKey: DHQOIHCQRDTAFZ-LBPRGKRZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.29, ALogP 1.04, HBA 4, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): c1ccc(-c2nc(-c3ccc(-c4ccon4)s3)no2)cc1
InChIKey: KKWYXNGWDIUQGT-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 295.32, ALogP 4.12, HBA 6, HBD 0, PSA 64.95, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCC(c3ccc(C)cc3)C2)c1
InChIKey: PZHNLKQAMFFOFQ-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 322.41, ALogP 4.22, HBA 2, HBD 1, PSA 49.41, QED 0.86