lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cncc(Br)c2)c1)c1cncc(Br)c1
InChIKey: ZHFNCAPQWPHCLO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.13, ALogP 4.51, HBA 4, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): Sc1nnc(Nc2ccccc2Cl)s1
InChIKey: DXNZMIGMBVWIRQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.74, ALogP 3.22, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(C(=O)c3cc(C)[nH]n3)C2)c1
InChIKey: XUZIWIXQMPDPJW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.48, ALogP 2.68, HBA 4, HBD 2, PSA 87.32, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1
InChIKey: RRVDRGGMJTTZLJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 508.58, ALogP 5.48, HBA 6, HBD 1, PSA 97.02, QED 0.32
Compound (SMILES): COc1ccc(Cc2nnc(S)n2NC(=O)Nc2ccc(C)cc2)cc1
InChIKey: RDQBADNBPMQCKE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.45, ALogP 3.25, HBA 6, HBD 3, PSA 81.07, QED 0.6
Compound (SMILES): COc1cc(-n2nnnc2SC)c(OC)cc1Cl
InChIKey: MLUMFCVPBMHUEY-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 286.74, ALogP 2.05, HBA 7, HBD 0, PSA 62.06, QED 0.8
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(Cl)cc2)c1C#N
InChIKey: VXHQAURINRGAPD-VOTSOKGWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.83, ALogP 4.47, HBA 5, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1cccs1
InChIKey: DIMXBRXJCGEJMO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.43, ALogP 4.86, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): c1cc2c(c(NCc3ccncc3)c1)CCCC2
InChIKey: DWFORFCPZMZURG-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 238.33, ALogP 3.57, HBA 2, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=C3\NC(=O)NC3=O)c2C)c1
InChIKey: ZCVOMPOLGCGBMC-DHDCSXOGSA-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 295.34, ALogP 2.58, HBA 3, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)c2ccoc2C)c(Br)c1
InChIKey: GUOIXQPTLQDGGZ-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 367.2, ALogP 2.5, HBA 4, HBD 2, PSA 80.57, QED 0.81
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1
InChIKey: HHAGMUJXZIIVKK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.54, ALogP 4.28, HBA 8, HBD 1, PSA 85.84, QED 0.42
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CSc1nnc(-c2ccco2)o1
InChIKey: YNUWWIINUPIXRL-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 370.39, ALogP 4.54, HBA 8, HBD 0, PSA 91.5, QED 0.36
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3C)cc2)nc(C)n1
InChIKey: MSVMYZRMDXSKAW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.55, ALogP 4, HBA 6, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): OCCNc1ncnc2ccc(Br)cc12
InChIKey: BUYXDOBAKHYWFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.11, ALogP 1.8, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: BNHJYWXKZDKYHJ-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 457.55, ALogP 4.14, HBA 6, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c1
InChIKey: OJMVBNKAWZIASB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.58, ALogP 2.97, HBA 5, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1
InChIKey: CVNGFESWHQCMBK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.53, ALogP 2.06, HBA 8, HBD 1, PSA 118.56, QED 0.52
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1
InChIKey: PTIUQYFNDHUCOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.25, ALogP 4.65, HBA 4, HBD 1, PSA 81.47, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIKey: FCGKEYBYBJZDMP-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 402.47, ALogP 2.69, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nnn(Cc3cc(C)ccc3C)c2N)c1
InChIKey: MZWIGNYQWFXWMM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.44, ALogP 3.39, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)cc1Cl
InChIKey: KXQAMZHBIPOVCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.33, ALogP 5.35, HBA 5, HBD 0, PSA 72.81, QED 0.43
Compound (SMILES): CC(C)OCCCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: UGFFNGIKOCPQIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.52, ALogP 5.36, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3-c2ccccc2)c(OC)c1
InChIKey: COARMOCDFUVXRE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.53, ALogP 5.67, HBA 6, HBD 1, PSA 78.27, QED 0.35
Compound (SMILES): O=C(NCCc1cnccn1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: FGGLQASIYNCNNY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.86, ALogP 2.23, HBA 4, HBD 1, PSA 75.19, QED 0.84
Compound (SMILES): COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1
InChIKey: BRSDYTOIPXVADW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.42, ALogP 2.44, HBA 5, HBD 1, PSA 57.7, QED 0.89
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3nc(Cc4ccc(Cl)cc4)nn23)cc1
InChIKey: KLQWCHKIQJHYIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.85, ALogP 4.73, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCC(=O)N1C1CCCC1
InChIKey: SCOGNVNSOLZHEG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 385.46, ALogP 2.03, HBA 4, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): CCCCOC(=O)Nc1nnc(CC)s1
InChIKey: XLEVBHFFCGVREH-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 229.3, ALogP 2.45, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): Cc1ccc(CNCCNCCO)s1.Cl
InChIKey: XJOAANUBLMWSJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 214.33, ALogP 0.73, HBA 4, HBD 3, PSA 44.29, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1OCC
InChIKey: ANFGBIDVTGIOOF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.99, ALogP 6.11, HBA 6, HBD 1, PSA 69.41, QED 0.28
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C
InChIKey: VIKNJXKGJWUCNN-RFVXBFLTSA-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 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCOc1ccc(Nc2oc(/C=C/c3cccc(OC)c3)nc2C#N)cc1
InChIKey: TYVFLCJHTRLILV-KPKJPENVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.4, ALogP 4.87, HBA 6, HBD 1, PSA 80.31, QED 0.65
Compound (SMILES): Cn1c(Oc2ccccc2NCc2cccc(Br)c2)cc(=O)n(C)c1=O
InChIKey: ZPRGTTILSZCQEB-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 416.28, ALogP 3.25, HBA 6, HBD 1, PSA 65.26, QED 0.69
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3o2)cc1
InChIKey: GIZBVPAOYYGNLE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.35, ALogP 3.91, HBA 5, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3coc4cc(C)ccc34)CC2)cc1
InChIKey: VTGLQLHIOSPQAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 3.64, HBA 4, HBD 0, PSA 45.92, QED 0.71
Compound (SMILES): Cn1c(SCc2nn[nH]n2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIKey: UTRGPDWRCUVPAH-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 418.87, ALogP 0.94, HBA 10, HBD 1, PSA 116.28, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: KAJPHZOMQGYNLD-NRFANRHFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 543.67, ALogP 3.72, HBA 7, HBD 4, PSA 151.51, QED 0.21
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21
InChIKey: NJSRVVMNLNCVEJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.9, ALogP 4.03, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCn1cccc1
InChIKey: BDUADECVRMUXEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.74, ALogP 3.48, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccc(Cl)cc3)c(NC(=O)c3ccccc3)c2c(C)c1C
InChIKey: SNHRINJKAVMSIG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.99, ALogP 6.06, HBA 4, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2ccccc2)c(=O)[nH]c1=O
InChIKey: FWJWQPWOSFVPNS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.39, ALogP 0.82, HBA 6, HBD 2, PSA 110.42, QED 0.77
Compound (SMILES): CC1CN(C(=O)c2ccn(C)n2)CC(C)O1
InChIKey: WVYVTUVSVLWDLN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 223.28, ALogP 0.67, HBA 4, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccccc2N2CCOCC2)cc1
InChIKey: OTKHMGIQUONDST-SDNWHVSQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.57, ALogP 3.21, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): COCCCNC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1
InChIKey: LORVCHHUZLGLRT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.43, ALogP 1.88, HBA 7, HBD 2, PSA 111.03, QED 0.52
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: MISTWAYDZLXUKR-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 434.54, ALogP 3.83, HBA 7, HBD 0, PSA 50.08, QED 0.46
Compound (SMILES): Cc1cc(OCc2nnc(SCC(=O)O)n2-c2ccccc2)ccc1Cl
InChIKey: JFSDLNKCKAUERU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.86, ALogP 3.98, HBA 6, HBD 1, PSA 77.24, QED 0.62
Compound (SMILES): CCn1nnnc1NCc1ccc(SC)cc1
InChIKey: GPVCKHKMCAEYAK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 249.34, ALogP 2.03, HBA 6, HBD 1, PSA 55.63, QED 0.82
Compound (SMILES): COc1ccc(C(=N)NOC(=O)CC2CCCCC2)cc1
InChIKey: FBQMMTLHBZIAPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.04, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCCCN3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIKey: OPYBWVAKCBJGEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.02, ALogP 4.6, HBA 8, HBD 1, PSA 83.73, QED 0.37
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)o1
InChIKey: NQRLRRFOXNJEDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.68, ALogP 2.97, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIKey: USKREZLBEGQETD-YRNVUSSQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.7, ALogP 3.05, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl
InChIKey: HFNNLFWKEJULIK-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 415.87, ALogP 3.85, HBA 5, HBD 1, PSA 83.91, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1CCCC1
InChIKey: FIMAKRJHNJHNAD-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 366.39, ALogP 4.95, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: KINHXLTVCLTLTN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.38, ALogP 2.01, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(CC(=O)Nc3c(C)cc(C)cc3C)CC2)cc1
InChIKey: ARYYXOFRUJXHMR-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 393.53, ALogP 3.75, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CCOC(=O)CN1C(=O)N(c2ccccc2OC)S(=O)(=O)c2ccccc21
InChIKey: NKBBAKNQJBMFNQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.42, ALogP 2.39, HBA 6, HBD 0, PSA 93.22, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)c(C)c1
InChIKey: HHFRQSJMXZLJJV-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 409.46, ALogP 5.01, HBA 4, HBD 2, PSA 96.61, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: HIBAOJAUGVEAKB-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.28, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(OC(=O)COc1ccccc1)C(=O)NC1CCCC1
InChIKey: URVKTIASQDQUQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 2.06, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NCCc4ccccc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: NPIMPXQJUMABHK-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 446.46, ALogP 4.98, HBA 8, HBD 1, PSA 112.55, QED 0.28
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)n1
InChIKey: BUKIPOMZGCGYOA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.39, ALogP 2.46, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCc2ccccc2)ccc1Sc1ccc(C)cc1
InChIKey: DIVRLJAXWDHTMM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.51, ALogP 5.03, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(F)cc2F)c2c1-c1nc(N3CCCC3)ncc1CC2
InChIKey: UVQSJBBMCNOTFF-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 367.4, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)c1cc(Cl)ccc1Cl
InChIKey: OHTLDCITAZOTJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.18, ALogP 4.79, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc(-c2cccs2)ns1
InChIKey: SSLQPTRCWHGFMX-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.41, ALogP 3.92, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: LSDGIQRHZAALQJ-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 333.41, ALogP 2.87, HBA 4, HBD 2, PSA 88.16, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1S(=O)(=O)N(C)C
InChIKey: WFLCZEXPDNWBAO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.64, ALogP 2.35, HBA 6, HBD 1, PSA 107.1, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NCC1CCCO1
InChIKey: VNGBAFRDZFOCOK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.59, ALogP 4.51, HBA 7, HBD 3, PSA 113.44, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)NC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JODFZIWXSSGRLZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 2.24, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): COC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIKey: XLFHHBIMUCGONX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 252.3, ALogP 1.01, HBA 7, HBD 0, PSA 69.38, QED 0.6
Compound (SMILES): COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C)o1)C2=O
InChIKey: DPVMFSSQCHEBLZ-UNOMPAQXSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 387.43, ALogP 3, HBA 7, HBD 1, PSA 81.37, QED 0.66
Compound (SMILES): COc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1Cl
InChIKey: MBILPMVDWVTUPZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.2, ALogP 2.02, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: SUHLUAXTVRBQLB-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 442.59, ALogP 5.09, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): c1ccc(Oc2cccc3cccnc23)nc1
InChIKey: WQJUGAMQYDCFQM-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 222.25, ALogP 3.42, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2ccc(C)cc2C)cc1
InChIKey: GQOPLWXDUFKEHV-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 400.48, ALogP 4.77, HBA 5, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1ccc(Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: ITWVPIOKFJWICI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccccc1OC
InChIKey: FIZBBKVRSXLCOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.37, ALogP 3.14, HBA 6, HBD 2, PSA 95.12, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(Cc3cccc(F)c3)c2c1
InChIKey: WOSHYYPONPISFD-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.47, ALogP 3.86, HBA 6, HBD 1, PSA 86.24, QED 0.41
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccc(C)cc2)cc1Cl
InChIKey: VWIXGHRUCAKUCY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.92, ALogP 3.8, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2cccc(C)c2)c(OCC)cc1-n1cnnn1
InChIKey: SIYVEFKNDVVWDA-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 431.52, ALogP 2.29, HBA 8, HBD 1, PSA 108.23, QED 0.52
Compound (SMILES): CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12
InChIKey: NTPXQERXVNATPJ-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 326.43, ALogP 2.87, HBA 5, HBD 2, PSA 71.25, QED 0.77
Compound (SMILES): CC(C)c1ccc(/C=C/c2ccc(=O)n(C)n2)cc1
InChIKey: PLNZKJSGVSCOHO-RMKNXTFCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.33, ALogP 3.07, HBA 3, HBD 0, PSA 34.89, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
InChIKey: ATFWPEKNJZNEKA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.54, ALogP 3.19, HBA 6, HBD 1, PSA 93.53, QED 0.61
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1C=O
InChIKey: WDCINSJQPIINCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.24, ALogP 2.07, HBA 3, HBD 0, PSA 39.07, QED 0.58
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCCC2)o1
InChIKey: UJRHUVXOZFDRDV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.48, ALogP 2.09, HBA 6, HBD 1, PSA 88.85, QED 0.74