lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIKey: BUUIMIIUAGYYOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.6, ALogP 3.85, HBA 10, HBD 0, PSA 87.72, QED 0.3
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(NC(=O)C3CCCO3)nc2N1
InChIKey: SDHIDDVRRLINDA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.34, ALogP 1.33, HBA 6, HBD 2, PSA 98.14, QED 0.89
Compound (SMILES): Cc1ccc(-n2c(-c3ccccc3)cnc2S)cc1
InChIKey: ZFAPMVQZBBZJHD-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 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2Cl)C(C(C)=O)=C(C)N1
InChIKey: XLJHVGDWIFKZAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.83, ALogP 3.99, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): O=C1CC(Nc2ccccc2)=NN1c1ccccc1
InChIKey: BYHCBLSQLHOONI-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 251.29, ALogP 2.85, HBA 3, HBD 1, PSA 44.7, QED 0.89
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(CSc3nc4ccncc4n3Cc3cccc(C)c3)cc2)c1
InChIKey: KRBZBJGUWJFIBF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.65, ALogP 6.02, HBA 6, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): Cc1ccc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)cc1Cl
InChIKey: VAKQHXOOXFNKTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.9, ALogP 6.5, HBA 2, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1
InChIKey: SOSJIKYRPTYFHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.46, ALogP 4.32, HBA 6, HBD 2, PSA 93.96, QED 0.46
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIKey: YKPYQJHUTKGVGW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.46, ALogP 3.96, HBA 5, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(C)o1
InChIKey: LCRSCUMEYIXDBR-NTCAYCPXSA-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 305.33, ALogP 3.01, HBA 6, HBD 1, PSA 81.26, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)c2ccc[n+](C)c2)c1.[I-]
InChIKey: JCAQLPWHZMHCHU-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 243.29, ALogP 1.77, HBA 2, HBD 1, PSA 42.21, QED 0.83
Compound (SMILES): CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: NAKFUVVLFZOEEI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.49, ALogP 3.2, HBA 4, HBD 1, PSA 35.94, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)c(=O)c2ccccc21)Nc1cccc(Cl)c1
InChIKey: GMMFOQXEOLMSJA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 597.03, ALogP 4.16, HBA 8, HBD 2, PSA 120.66, QED 0.28
Compound (SMILES): C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1
InChIKey: KILGTLYTTPXMDA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 4.78, HBA 4, HBD 0, PSA 44.33, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4)c3n2)C1
InChIKey: SMVVBLBIFSEKDC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.52, ALogP 2.54, HBA 8, HBD 1, PSA 114.1, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)N1CCCN(Cc2ccccc2F)C1
InChIKey: SACYAXBGIHWEFM-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 313.38, ALogP 3.52, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(F)cc2s1.Cl
InChIKey: ILKZZVXBJOPYLY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.53, ALogP 4.64, HBA 6, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIKey: SLQJJTHJRGGFCR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.36, ALogP 3.17, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(C)o3)CC2)c2ccccc2O1
InChIKey: SJIYEVJDCNDJGX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.5, ALogP 3.71, HBA 4, HBD 1, PSA 75.02, QED 0.83
Compound (SMILES): CN1CCN(c2ccc(NC(=O)CN3CCOCC3)cc2F)CC1
InChIKey: IMMSSIZZOGTYAP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.41, ALogP 0.85, HBA 5, HBD 1, PSA 48.05, QED 0.88
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: PBNARCGXBXTMLR-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.79, ALogP 2.81, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): CCCCNC(=O)C1CCC(CNc2nc(S)nc3ccccc23)CC1
InChIKey: AORSJSVRUDIXHA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.54, ALogP 4.05, HBA 5, HBD 3, PSA 66.91, QED 0.39
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: YHIUSUXWMIGYNW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.35, ALogP 1.43, HBA 7, HBD 1, PSA 81.93, QED 0.81
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIKey: FNGDMBMUZIZSRR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 373.37, ALogP 1.01, HBA 8, HBD 0, PSA 102.97, QED 0.58
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCCC1CCO
InChIKey: UEMFFJCRKSGFLC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.32, ALogP 2.89, HBA 5, HBD 3, PSA 94.66, QED 0.6
Compound (SMILES): O=c1c2ccsc2ncn1Cc1ccccc1F
InChIKey: HUKMFIFSHYKCAY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.29, ALogP 2.65, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CN1C(=O)C(c2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIKey: YALKEAXECGCKCA-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 296.28, ALogP 2.54, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CQHXQMZUAGCYEZ-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 471.04, ALogP 4.26, HBA 4, HBD 0, PSA 74.76, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)c1C
InChIKey: AXUFXHRXIVMZAW-KRWDZBQOSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.47, ALogP 2.86, HBA 4, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(N)=O
InChIKey: ARVGFCPNEYVUTC-INIZCTEOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.47, ALogP 0.08, HBA 9, HBD 2, PSA 171.17, QED 0.3
Compound (SMILES): O=C(NC(=S)NCc1nc2ccccc2[nH]1)c1ccccc1F
InChIKey: KASJLWPRSNRCKS-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 328.37, ALogP 2.51, HBA 3, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: UCUJAASOYNDRIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.29, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc(C)cc2)c2ccccc21
InChIKey: FQINGIDZABVSSX-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 366.49, ALogP 3.74, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOCc1c(F)cccc1Cl
InChIKey: VEAYDOSOMBDWNQ-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 450.92, ALogP 4.71, HBA 7, HBD 1, PSA 76.05, QED 0.18
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2cccnc2)n1N
InChIKey: WHSZCOMPIJHMGX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 1.1, HBA 8, HBD 1, PSA 95.92, QED 0.5
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3nc(-c4ccccc4)oc3C)n2)cc1
InChIKey: ISZFUGIWEYWMBK-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 391.45, ALogP 5.03, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(C(F)(F)F)cn1
InChIKey: KSYGMGNKARZMJE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.26, ALogP 2.93, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): O=C(O)CCNS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: SFGAXTGZJZQGEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.37, ALogP 2.01, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): NC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2)OCO3
InChIKey: KCZICUXTKRCDKT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.52, ALogP 1.53, HBA 10, HBD 2, PSA 144, QED 0.33
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccc(O)cc2)CC1
InChIKey: SQOASKBWAGOZIY-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 349.43, ALogP 3.15, HBA 3, HBD 2, PSA 59.57, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3cccs3)o2)cc1
InChIKey: PEAROBSROJLFIY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.47, ALogP 3.25, HBA 6, HBD 1, PSA 85.61, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3cccs3)no2)cc1
InChIKey: YZNLFWRCQVVDBX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.37, ALogP 3.34, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1cccc(CNCCO)c1OCc1ccccc1.Cl
InChIKey: OGLZMSMBCCASHE-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 287.36, ALogP 2.36, HBA 4, HBD 2, PSA 50.72, QED 0.73
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FXEABPZRXNAUJJ-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 446.96, ALogP 2.92, HBA 6, HBD 1, PSA 78.41, QED 0.59
Compound (SMILES): O=C(CSc1ccccc1)NCc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1
InChIKey: IRULJOMSGBZLKN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.51, ALogP 4.44, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Oc4cccc(Cl)c4Cl)CC3)c2c1C
InChIKey: IWDZHNBXKNYEFD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.36, ALogP 5.44, HBA 6, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(CSc3nnc(C)n4c3cc3sccc34)c(C)o2)cc1
InChIKey: LUHIGEOBECWQGC-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 422.54, ALogP 5.52, HBA 8, HBD 0, PSA 65.45, QED 0.35
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIKey: CUDKABQRBQEVFQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.39, ALogP 3.99, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1cc(O)ccc1C2c1ccccc1
InChIKey: NOGQPWSXNVFQFA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4, HBA 6, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)cc1
InChIKey: ISDOPQTYDLPOTR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 2.91, HBA 5, HBD 1, PSA 71.11, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: SGAUCGKETCIVDO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.84, ALogP 4.98, HBA 6, HBD 1, PSA 85.84, QED 0.45
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(-c2cc(C)no2)s1
InChIKey: BPVDCSHSTJWDDO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.45, ALogP 3.93, HBA 5, HBD 0, PSA 63.41, QED 0.7
Compound (SMILES): Cc1ccc2oc(=O)n(CCOc3ccccc3Cl)c2c1
InChIKey: JAWJIIHSSWATGM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.75, ALogP 3.64, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): CCOc1ccc(CC(=N)Nn2cnnc2)cc1
InChIKey: KWAMYJYWSYRMKP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.29, ALogP 1.44, HBA 5, HBD 2, PSA 75.82, QED 0.62
Compound (SMILES): COC(=O)[C@H](COC(C)(C)C)NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1
InChIKey: BHIKQNGJWZISKN-AJSBUHFISA-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 501.53, ALogP 3.47, HBA 9, HBD 1, PSA 118.62, QED 0.54
Compound (SMILES): COCCCNS(=O)(=O)c1ccccc1
InChIKey: GKSUFCWGVJCSOK-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 229.3, ALogP 1, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CCOC(=O)C1CCCN(CC(O)COCc2ccc3c(c2)OCO3)C1
InChIKey: CWSDGUYWSMUCOQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.43, ALogP 1.57, HBA 7, HBD 1, PSA 77.46, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3CCCC3)c(NC(=O)Nc3ccc(C)cc3)c2)cc1
InChIKey: SYQRWLSYPXNITG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.56, ALogP 5.48, HBA 3, HBD 3, PSA 73.47, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)n2)cc1
InChIKey: ALDVIBYUEOPTBH-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 444.5, ALogP 5.12, HBA 8, HBD 0, PSA 82.52, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: WYDOJXDGAYAMSS-DEDYPNTBSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.5, ALogP 3.86, HBA 7, HBD 2, PSA 117.94, QED 0.5
Compound (SMILES): O=C(CN1N=C(c2ccccc2)CCC1=O)NCCN1CCc2ccccc2C1
InChIKey: HWRLOVJXNQTIQA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.49, ALogP 2.19, HBA 4, HBD 1, PSA 65.01, QED 0.82
Compound (SMILES): CCN(CC)CCNNC(C)=C1C(=O)NC(=O)NC1=O
InChIKey: RHNMUJGPTGCZSD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.33, ALogP -0.94, HBA 6, HBD 4, PSA 102.57, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(N)N(c2ccccc2Oc2ccccc2)C(=O)C1
InChIKey: FCNKZVCDQBFLLE-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 338.36, ALogP 2.95, HBA 5, HBD 1, PSA 81.86, QED 0.85
Compound (SMILES): COCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: KGFHSCPYHABWRU-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 460.58, ALogP 4.55, HBA 7, HBD 1, PSA 70.84, QED 0.42
Compound (SMILES): Cc1cc(C)c(OCCCCCn2ccnc2)c(C)c1
InChIKey: IGHGIZWSPOWWJX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.39, ALogP 4.06, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCNC(C)=O)c3c2)c1
InChIKey: OZUNQLDSSBRZAF-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 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: ZIJYKYDSPNAMMP-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 528.61, ALogP 2.14, HBA 7, HBD 0, PSA 92.16, QED 0.5
Compound (SMILES): CC(=O)c1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1
InChIKey: RKUWYNVXLRPAMO-QXMHVHEDSA-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 279.34, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: CPXLXYDKVQPXFL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.39, ALogP 5.03, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KZYHGSOKIKHECJ-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 475.55, ALogP 2.2, HBA 9, HBD 0, PSA 91.36, QED 0.34
Compound (SMILES): N#CCCn1c(SCC(=O)NCc2ccco2)nc2ccccc21
InChIKey: OCVAFUIKYRGZIJ-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 340.41, ALogP 2.95, HBA 6, HBD 1, PSA 83.85, QED 0.67
Compound (SMILES): O=S(=O)(NCc1ccc(Cl)cc1)c1cccc2cccnc12
InChIKey: VOGFRLOFGNVPHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.81, ALogP 3.37, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1ccc(C(C#N)c2ccc(Cl)nn2)cc1
InChIKey: BNXJYNKMIAFMGY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.7, ALogP 2.79, HBA 4, HBD 0, PSA 58.8, QED 0.85
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1ccc(C#N)cc1
InChIKey: WOWOCEHIDUPPJQ-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 = 501187.2 nM (pChEMBL 3.299999952316284)
Descriptors: MW 255.28, ALogP 2.67, HBA 4, HBD 1, PSA 78.92, QED 0.91
Compound (SMILES): O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1.[Br-]
InChIKey: WTHMUAFXATUQAW-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 362.37, ALogP 3.02, HBA 4, HBD 1, PSA 93.19, QED 0.32
Compound (SMILES): CCCCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2
InChIKey: ZRMJXCGKQSRPTL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.35, ALogP 4.35, HBA 3, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): O=C(O)C1CN2CCC1CC2
InChIKey: PUIHXLMMFNAYNW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 155.2, ALogP 0.41, HBA 2, HBD 1, PSA 40.54, QED 0.6
Compound (SMILES): CCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIKey: ZHNYHUDIKXFRNI-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 241.34, ALogP 3.64, HBA 3, HBD 0, PSA 50.82, QED 0.56
Compound (SMILES): COc1cc(C=O)ccc1OCCOCCOc1cc(C)ccc1Cl
InChIKey: BWPMHTVHQNRWSH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.83, ALogP 3.94, HBA 5, HBD 0, PSA 53.99, QED 0.47
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CCc1ccccc1
InChIKey: KXUQEUIGGNOAEQ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.62, ALogP 2.59, HBA 8, HBD 1, PSA 103.18, QED 0.46
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3ccccc3)c[nH]c12
InChIKey: UGNRNQBDZWLGRU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.35, ALogP 3.77, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2cccc(Cl)c2C)CC1
InChIKey: RXKNNYYVHUJWOS-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 427.01, ALogP 4.05, HBA 4, HBD 1, PSA 48.38, QED 0.42
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc2n(C)c1=O
InChIKey: WXTMRKTZGSJDQU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.56, ALogP 1.22, HBA 7, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): CCN=C(S)N(Cc1cc2cccc(C)c2nc1O)C1CCCC1
InChIKey: RKFDVHGLHXFSGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.5, ALogP 4.3, HBA 3, HBD 2, PSA 48.72, QED 0.49
Compound (SMILES): C[C@@H]1C=C(C(=O)N2CCOCC2)O[C@H](OCc2ccc(CO)cc2)C1
InChIKey: DTJHNFZEMDYJDS-KDOFPFPSSA-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 347.41, ALogP 1.82, HBA 5, HBD 1, PSA 68.23, QED 0.88
Compound (SMILES): CC1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1
InChIKey: FARBCTAYWWFVGC-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 489.39, ALogP 3.75, HBA 5, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): COc1ccc(OCc2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1
InChIKey: BUEWVZNGPFMBOW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 467.58, ALogP 4.43, HBA 9, HBD 1, PSA 91.16, QED 0.36
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)n1
InChIKey: BDLYIVHHINLIET-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 3094.22 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.47, ALogP 2.83, HBA 6, HBD 2, PSA 101.05, QED 0.68