lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1Cl)N1CCC(c2nc(O)c3nnn(Cc4ccco4)c3n2)CC1
InChIKey: QTCBRBRDAPIOIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.88, ALogP 3.24, HBA 8, HBD 1, PSA 110.17, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(Sc2ccc(Cl)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: JIWCDSDZLKNGDM-ACCUITESSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.86, ALogP 6.02, HBA 4, HBD 1, PSA 65.61, QED 0.44
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCO2
InChIKey: QDCMPSRGIPSCBQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.34, ALogP 2.16, HBA 7, HBD 3, PSA 122.96, QED 0.33
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12.Cl
InChIKey: IXEVSDKBMFONCY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.02, ALogP 5.77, HBA 6, HBD 0, PSA 45.67, QED 0.35
Compound (SMILES): Cc1[nH]c2ccccc2c1SCc1nnc(SCc2ccc(Cl)cc2)n1C
InChIKey: VCRGBXUBYNLNRI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.99, ALogP 5.84, HBA 5, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): CCO.Cc1n[nH]c2c1C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: OYOKXFPDYDIXOQ-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 285.37, ALogP 3.99, HBA 4, HBD 2, PSA 61.27, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(N)n2)s1
InChIKey: UXNSNCTVNSWUGZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 196.3, ALogP 2.76, HBA 4, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIKey: ZXISPOCYBMPBEJ-SSZFMOIBSA-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 328.44, ALogP 3.71, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): Cc1ccc(NC(CSC(N)=O)=NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DGPUXVNELHIIMU-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 377.49, ALogP 3.31, HBA 4, HBD 2, PSA 101.62, QED 0.61
Compound (SMILES): Cc1ccc(C)c(OCC(=O)N2CCCN(C)CC2)c1
InChIKey: ZOIPXJQPPSWVKM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.38, ALogP 1.85, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1
InChIKey: ABVSNZGOMLDHEJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.5, ALogP 5.3, HBA 5, HBD 1, PSA 71.95, QED 0.26
Compound (SMILES): O=C(NN=C1CCCCCCC1)c1ccc2ccccc2n1
InChIKey: MCLPNCCILCKIFE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.39, ALogP 4.06, HBA 3, HBD 1, PSA 54.35, QED 0.85
Compound (SMILES): N#CC1=C2Sc3ccccc3N2CCCC1=O
InChIKey: UYJXSGCMGQDBTE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.3, ALogP 2.7, HBA 4, HBD 0, PSA 44.1, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCO)c(=N)c1C2c1ccccc1
InChIKey: UGOJFJSYMZOUSB-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 365.43, ALogP 2.52, HBA 6, HBD 2, PSA 88.2, QED 0.87
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: OUNGIMNMUSZHJY-ZWOKBUDYSA-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 414.42, ALogP 4.18, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c12
InChIKey: GBZLMAPMUKDIJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.54, ALogP 3.9, HBA 6, HBD 1, PSA 81.01, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChIKey: MCHBCECZCAMTQK-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 327.41, ALogP 2.23, HBA 5, HBD 0, PSA 83.76, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccccc2OC)CC1
InChIKey: BNJMYIIVLSUHJC-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 306.36, ALogP 1.54, HBA 4, HBD 0, PSA 59.08, QED 0.85
Compound (SMILES): CC(=O)c1c(C)[n+]([O-])c2ccc(C)cc2[n+]1[O-]
InChIKey: LJLPQMJGTVODHW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.24, ALogP 0.93, HBA 3, HBD 0, PSA 70.95, QED 0.42
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCc2ccco2)c1C
InChIKey: MGOIUXYJYAIBBP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.39, ALogP 4.57, HBA 3, HBD 2, PSA 54.27, QED 0.72
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)O)oc2c1
InChIKey: HJDIJMAWNXZWFJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.83
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: VIEPOUFBBYKIHK-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 437.57, ALogP 4.11, HBA 5, HBD 1, PSA 63.57, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1
InChIKey: SQWLRUSHJUXSCK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 40585.26 nM (pChEMBL 4.389999866485596)
Descriptors: MW 410.5, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCl
InChIKey: TZKZDSMYDBSVMM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.74, ALogP 2.23, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)O)nc(N)c23)CO1
InChIKey: BOBKDXGIUOVGES-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.42, ALogP 2.3, HBA 7, HBD 2, PSA 98.33, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1N=C(S)Nc1cccc(Cl)c1Cl
InChIKey: CUQHRZVPRFEOIS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.32, ALogP 6.15, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): Cc1ccc(CCC(=O)Nc2nccs2)o1
InChIKey: VHRJMOLKPWVEGH-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 236.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(C)Oc2ccc(Br)cc2)c1
InChIKey: XLDYGCLERHSBCI-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 380.24, ALogP 3.87, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): Cc1nc(=O)cc(-c2ccccc2)n1-c1ccccc1
InChIKey: FLHOTAOCVSITAB-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 262.31, ALogP 3.21, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc(OS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIKey: RBLRWFUCEXPMST-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 345.38, ALogP 2.42, HBA 5, HBD 0, PSA 80.75, QED 0.63
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: ZRCCDSAAMJJQCI-DFBITEFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.38, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2OC)nc1C
InChIKey: LMOXMVZMHJCRNQ-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 320.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1ccc(C(C)C)cc1
InChIKey: UEPWYTUWWIFRGX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.63, ALogP 3.06, HBA 7, HBD 1, PSA 113.45, QED 0.5
Compound (SMILES): Cc1c(O)n(-c2ccccc2)c(SCC(=O)Nc2ccc3c4c(cccc24)CC3)nc1=O
InChIKey: QPSKMSMQYSJLFO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.53, ALogP 4.23, HBA 6, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): O=S1(=O)CCC(NC(=S)SCc2ccccc2Br)C1
InChIKey: UTLJHPMPJMKBNK-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 380.35, ALogP 2.74, HBA 4, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BJFPPILHFRTJTD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.33, ALogP 3.08, HBA 5, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N(NC2=NS(=O)(=O)c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KZNQBQQUJAXVMX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 469.54, ALogP 2.79, HBA 6, HBD 1, PSA 112.98, QED 0.59
Compound (SMILES): Cc1nc(O)nc(O)c1CSCC(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: AHFDFGMIRNCNLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.28, ALogP 2.62, HBA 8, HBD 2, PSA 109.61, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)CC1.Cl
InChIKey: WOTHMZMYLLSZDE-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 327.38, ALogP 1.04, HBA 5, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): O=S1(=O)NC2CCCCCN2c2ccc(F)cc21
InChIKey: YUXMECOUFJYJTQ-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 270.33, ALogP 1.82, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C(=O)NCCc1nc2ccccc2[nH]1)n1cc([N+](=O)[O-])cn1
InChIKey: FWGCYFJQEQQTIX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.33, ALogP 1.59, HBA 6, HBD 2, PSA 118.74, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1[N+](=O)[O-]
InChIKey: CXUDFPOCGAJDDG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 425.19, ALogP 2.41, HBA 7, HBD 1, PSA 128.75, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: JBPSJSIQFQFJNR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.5, ALogP 2.78, HBA 7, HBD 1, PSA 78.79, QED 0.51
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)OC(=O)c1ccc(S(=O)(=O)Nc3ccccc3Cl)cc1)oc1ccccc12
InChIKey: QVVGHDYTBYTPRD-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 579.03, ALogP 6.23, HBA 7, HBD 2, PSA 123.94, QED 0.21
Compound (SMILES): C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: MAAUGCGFUCVFNI-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 427.51, ALogP 4.07, HBA 9, HBD 1, PSA 95.07, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1
InChIKey: OQBFFGCUFARCQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.85, ALogP 2.09, HBA 6, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JXENVZUAVATLRL-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 352.5, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COCCNC(=O)CSc1ncnc2sccc12
InChIKey: XHCXQYDKNPJJKZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.38, ALogP 1.55, HBA 6, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccs1
InChIKey: ZFDKMZPINGTQSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.25, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CC(=O)N(C)Cc1ccccc1
InChIKey: KHNUYXOYAXEWAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.47, ALogP 2.8, HBA 3, HBD 1, PSA 35.91, QED 0.87
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)c1
InChIKey: TUVFQDXDUQYEJA-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.37, ALogP 2.52, HBA 5, HBD 2, PSA 99.62, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1
InChIKey: OPAGGJQWNIEXLG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccccc1
InChIKey: ZFDSPMWGSWVSQU-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 301.35, ALogP 3.68, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): N#CCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: BQRCQZJMVGVRGO-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 352.42, ALogP 1.75, HBA 4, HBD 3, PSA 94.02, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(CC)CC
InChIKey: NEMAWOKQQNERLD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.44, ALogP 3.62, HBA 5, HBD 0, PSA 56.47, QED 0.58
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: JCZUHUKKAIVFHY-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 484.62, ALogP 2, HBA 5, HBD 1, PSA 90.03, QED 0.62
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccn3)c(=O)c3ccccc23)cc1
InChIKey: TVINTCLVXSGTFX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.36, ALogP 3.76, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): Cc1cc2c(c(=O)o1)C(C13C=CC(CC1)C3)C(C#N)=C(N)O2
InChIKey: IJMCKQRFZFKYNM-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 296.33, ALogP 2.47, HBA 5, HBD 1, PSA 89.25, QED 0.8
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1
InChIKey: BHZUADXFFCJVJD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.59, ALogP 4.3, HBA 7, HBD 1, PSA 114.63, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1ccco1)S(C)(=O)=O
InChIKey: KKDMPKIAVFZDDP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.95, ALogP 3.06, HBA 5, HBD 1, PSA 79.62, QED 0.64
Compound (SMILES): CCOC(=O)CSc1n[nH]c(-c2ccco2)n1
InChIKey: VBGUIUDTXJDVDS-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 253.28, ALogP 1.72, HBA 6, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): CCN1CCCC1CNCc1ccc(Cl)cc1Cl.Cl
InChIKey: GANKXULMUPDSGU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.23, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): O=C(NCc1ccco1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GZVBNEQGJFQGCW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.37, ALogP 2.36, HBA 5, HBD 1, PSA 105.69, QED 0.65
Compound (SMILES): CC(=O)c1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
InChIKey: IOTLMOXGZYUBGH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.29, ALogP 3.65, HBA 6, HBD 1, PSA 102.45, QED 0.34
Compound (SMILES): CC1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIKey: QPRAWRACYHQMTB-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 267.38, ALogP 3.28, HBA 3, HBD 0, PSA 31.96, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)NCc1n[nH]c(N)n1
InChIKey: FOPUHVVAVMYSFK-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 213.24, ALogP 0.41, HBA 5, HBD 3, PSA 105.92, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)C1CCCN(c2ncccn2)C1
InChIKey: SSEXVMPWWXHULR-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 302.4, ALogP 2.07, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccncc1
InChIKey: YTVIRZXQWQDTFP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 466.4, ALogP 3.48, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): CC(C)C(c1nnnn1CC1CCCO1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: PDKYJZTXIWQGOD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.52, ALogP 2.11, HBA 7, HBD 0, PSA 59.31, QED 0.77
Compound (SMILES): O=C1NC2(CCCCC2)N=C1c1ccc(F)cc1
InChIKey: MINSANSNCSFRBU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.28, ALogP 2.4, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): Cc1noc2ncnc(N3CCCCC3)c12
InChIKey: OZKMGGDAFPVBQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.26, ALogP 1.92, HBA 5, HBD 0, PSA 55.05, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: PXPDWWKFNHMXJY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(N3CCCC3=O)cc2)cc1OCC
InChIKey: SBJJYAGNNGJADX-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 396.49, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=Cc1ccc(Oc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: LIFZPHDRVIMFLU-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 352.39, ALogP 5.42, HBA 4, HBD 0, PSA 52.08, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC
InChIKey: GXLNKSWSNHODAY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 414.48, ALogP 3.05, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CCN1CCCC1Cn1cnc2c3cc(C)ccc3nc-2c1O
InChIKey: KISZFEXIAQSFHC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.4, ALogP 3.03, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): CNC(=O)CC1C(=O)N(c2ccc(OC)cc2)C(=S)N1NC(=O)c1cccc(F)c1
InChIKey: AZHZGJYNZSPKSW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.46, ALogP 1.62, HBA 5, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): COC(=O)C(C)n1cnc2c(nnn2-c2cccc(OC)c2)c1=O
InChIKey: KNIWCJAMFQCWIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.32, ALogP 0.72, HBA 9, HBD 0, PSA 101.13, QED 0.65
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12
InChIKey: FQKWMQPOAUZANS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.5, ALogP 3.09, HBA 4, HBD 3, PSA 99.75, QED 0.36
Compound (SMILES): Nc1ccc(C(=O)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: BPTYXGJYTJBUCW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.73, ALogP 3.13, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2sccc2n1Cc1ccccc1
InChIKey: SFFQQHSCXNDJQZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.48, ALogP 4.72, HBA 3, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1
InChIKey: CDUINWOOVPUVHB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 3.12, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CMLGBHJXFXARAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.34, ALogP 3.17, HBA 3, HBD 1, PSA 27.74, QED 0.82
Compound (SMILES): Cl.NCCc1nc(-c2ccccc2)cs1
InChIKey: CONWWOZXJJXGGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29875 nM (pChEMBL 4.525000095367432)
Descriptors: MW 204.3, ALogP 2.31, HBA 3, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4nccn4C)c3)cc2C(F)(F)F)CC1
InChIKey: KTIXNNXLDCWJPA-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 528.58, ALogP 4.39, HBA 6, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1
InChIKey: GSHDYQQLXWESNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.53, ALogP 2.93, HBA 8, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIKey: GQZAVZBMTUFCNO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.43, ALogP 2.34, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: KVKFDYJCUYKAKF-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 406.66, ALogP 6.33, HBA 5, HBD 0, PSA 64.95, QED 0.4
Compound (SMILES): Cc1nc2cc(CO)ccc2s1
InChIKey: BHCZAVCHQMOXAB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 179.24, ALogP 2.1, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): COc1cccc(NC2=Nc3cccc4cccc2c34)c1
InChIKey: FHSZDGCXOARJMU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1
InChIKey: YBPHTKMACUYNBI-RIYZIHGNSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.29, ALogP 2.82, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CIVQOQSFTPTYJT-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 350.37, ALogP 2.72, HBA 5, HBD 1, PSA 69.56, QED 0.79
Compound (SMILES): CSc1nc(O)c2c(n1)NC(=O)CC2c1ccc(C(F)(F)F)cc1
InChIKey: VYUOXCWFINSTQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.34, ALogP 3.4, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C#N)c1C
InChIKey: RLWAJCPBASPTIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.54, ALogP 5.88, HBA 6, HBD 1, PSA 92.08, QED 0.38