lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PIRZCCKTWONEQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.35, ALogP 1.79, HBA 6, HBD 1, PSA 115.61, QED 0.63
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: PKIJKJAKDIUOBW-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 408.54, ALogP 4.79, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)cc1
InChIKey: HLFGCMJVSIVZBL-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 366.43, ALogP 1.71, HBA 7, HBD 0, PSA 75.86, QED 0.7
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc(OC)c1
InChIKey: HRNOGTRVEAYMRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 417.55, ALogP 2.48, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CC12CN(C(=O)c3cccc([N+](=O)[O-])c3)C3(C#N)CC1CCC23C
InChIKey: VVPWYMMLGFSQBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 3.14, HBA 4, HBD 0, PSA 87.24, QED 0.62
Compound (SMILES): O=C(COC(=O)CC(c1ccccc1)c1ccccc1)NCc1ccccc1
InChIKey: RJIFXLNZRACTSP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.45, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): Cc1cc(OCC(=O)NCCO)cc(C)c1Cl
InChIKey: YAPSORZJDOEXQD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 34608 nM (pChEMBL 4.460000038146973)
Descriptors: MW 257.72, ALogP 1.44, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CSc1nc2nc(-c3ccc(F)cc3)c(CCN3CCN(C)CC3)cn2n1
InChIKey: WPTRGRQDGSSMAA-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 386.5, ALogP 2.44, HBA 7, HBD 0, PSA 49.56, QED 0.63
Compound (SMILES): CCOC(=O)C1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC1c1ccco1
InChIKey: ZYZSZLFMTCDSCE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.47, ALogP 1.8, HBA 7, HBD 1, PSA 87.38, QED 0.6
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)c1
InChIKey: YQOXEFMWVBLDBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 3.22, HBA 8, HBD 3, PSA 132.14, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1
InChIKey: JPDDFHHRTBLTJP-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 346.41, ALogP 5.17, HBA 3, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(C)=O)ccc32)cc1
InChIKey: JVRYLUFZZMJIRE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 24599 nM (pChEMBL 4.610000133514404)
Descriptors: MW 351.4, ALogP 4.47, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): CC1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIKey: PQIXNGWJDMFPEA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 235.3, ALogP 2.63, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1
InChIKey: XPTMGZAEBMBAFU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.38, ALogP 3.3, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: GWQPCKYDRCLZGF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.45, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-ZIIHVSEESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Br)cc3)CC2)cc1
InChIKey: LKLGMQCUBBDCDB-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 474.4, ALogP 2.71, HBA 5, HBD 2, PSA 67.92, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=C(O)C(F)(F)F
InChIKey: GSYMVKJIJRUEFS-QZSNWUFKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.55, ALogP 1.66, HBA 4, HBD 3, PSA 104.53, QED 0.66
Compound (SMILES): COc1ccc(CCN2C(=O)CSC2=S)cc1OC
InChIKey: LZSZXGHWVPFNKT-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 297.4, ALogP 2.11, HBA 5, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: MTPKHMKQAVUCBH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.55, ALogP 2.66, HBA 5, HBD 2, PSA 108.57, QED 0.61
Compound (SMILES): Cc1cccc(Cn2nnc3c(O)nc(C4CCN(C(=O)c5ccc(F)cc5)CC4)nc32)c1
InChIKey: XUNLXJZEBCWEKP-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 446.49, ALogP 3.44, HBA 7, HBD 1, PSA 97.03, QED 0.52
Compound (SMILES): NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: BNXQQFHJKJYWTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.38, ALogP -0.44, HBA 5, HBD 1, PSA 117.85, QED 0.79
Compound (SMILES): Cc1ccc(N(C(C)C(=O)NCc2ccncc2)S(C)(=O)=O)cc1C
InChIKey: AHJQGTIAMLKJHJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 361.47, ALogP 2.17, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCOCC2)cc1OC
InChIKey: BMXFXWLYVVUBJJ-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 310.38, ALogP 1.05, HBA 5, HBD 1, PSA 60.03, QED 0.84
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(F)c2)c1
InChIKey: YRXCJIWHTMFMKT-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 291.35, ALogP 3.51, HBA 4, HBD 2, PSA 58, QED 0.67
Compound (SMILES): Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccccc3)=C2)cc1
InChIKey: RTOLQGOXNBZKEM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.45, ALogP 2.17, HBA 3, HBD 1, PSA 78.84, QED 0.9
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIKey: MKOKTVVOTAYKHE-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 397.56, ALogP 4.43, HBA 3, HBD 2, PSA 57.51, QED 0.79
Compound (SMILES): COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccccc3)c2)c2ccccc12
InChIKey: CXGKCWZOCVZVRO-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 438.53, ALogP 5.55, HBA 5, HBD 1, PSA 67.35, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)-c1ncc(C(=O)c3ccccc3O)cc1CO2
InChIKey: PUCPSMAVBIFPCU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.34, ALogP 3.89, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
InChIKey: ZVLCDYQBITZDCX-IICWPQHPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 564.7, ALogP 4.4, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nc3cccnc3n2C)c1
InChIKey: HXWLHQXKIHSTEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.41, ALogP 2.96, HBA 7, HBD 0, PSA 66.24, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: VMORIEVVOUHSNW-VAWYXSNFSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.46, ALogP 3.28, HBA 5, HBD 1, PSA 109.62, QED 0.41
Compound (SMILES): Cc1ccc(NC(=S)c2ccccc2)cc1
InChIKey: RVDURXDDOJZAQB-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 227.33, ALogP 3.78, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIKey: NBZRPCKQFPMTQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.39, ALogP 2.13, HBA 7, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): Cc1c(C(=O)C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2n1C
InChIKey: AKQMQAJWGGKPCA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.44, ALogP 3.99, HBA 3, HBD 0, PSA 42.31, QED 0.52
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\N1CCCc2ccccc21
InChIKey: MNFWQASJLJPACM-VKAVYKQESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.4, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: IPEHGVJVBYOEKG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.55, ALogP 4.02, HBA 7, HBD 1, PSA 56.9, QED 0.54
Compound (SMILES): Cc1cc(-c2cc(C(=O)O)c3ccccc3n2)c(C)s1
InChIKey: DZKJAQDMHRFOIV-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 283.35, ALogP 4.28, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1
InChIKey: RHNWWYHFBCTZAP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 593.63, ALogP 3.27, HBA 9, HBD 2, PSA 145.64, QED 0.29
Compound (SMILES): COc1cc(C(=O)NC2CCCCC2)ccc1OC1CCN(C(C)=O)CC1
InChIKey: MHYZJCHMDXOPHL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.48, ALogP 3.15, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: TXTINNBUTXWXCG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.52, ALogP 1.77, HBA 8, HBD 2, PSA 110.71, QED 0.41
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1
InChIKey: UVQRADPCXIQLER-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.41, ALogP 4.47, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIKey: ZKLGOUZQHKOXGS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.55, ALogP 1.2, HBA 8, HBD 0, PSA 68.3, QED 0.57
Compound (SMILES): O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZPJDQUYDYGWBNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.89, ALogP 2.25, HBA 3, HBD 0, PSA 60.93, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: UAUZMDODFFNVLK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.73, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1c(F)cccc1F
InChIKey: AIKOEZLWSYWGMW-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 233.22, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC1CC1
InChIKey: PLIVQOBEHAUGLU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 262.31, ALogP 1.58, HBA 5, HBD 2, PSA 70.44, QED 0.64
Compound (SMILES): COCc1nnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: KGZFOLRHPFHGKV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.32, ALogP 2.68, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): O=C(N1CCCC1)C12CC3CCC(CC(C3)C1)C2
InChIKey: WTEZNGNNKSPVCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.38, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N
InChIKey: QEDSTBBJNQPZRS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.23, ALogP 1.11, HBA 5, HBD 1, PSA 95.98, QED 0.87
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: QZIWSBDAUOASFY-KIVTUJJHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 527.51, ALogP 4.51, HBA 5, HBD 1, PSA 57.17, QED 0.55
Compound (SMILES): COc1cc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc(OC)c1OC
InChIKey: CKVUZGKUMWKSFR-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 372.38, ALogP 3.12, HBA 8, HBD 1, PSA 119.54, QED 0.58
Compound (SMILES): Clc1ccc(-c2nnc(SCc3cn4ccsc4n3)n2CC2CCCO2)cc1
InChIKey: AQSUSRHPYCLQJL-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 431.97, ALogP 4.78, HBA 8, HBD 0, PSA 57.24, QED 0.41
Compound (SMILES): Fc1ccc(Nc2c(-c3ccccn3)nc3ccc(Cl)cn23)cc1
InChIKey: WWODOLZBGIYHAS-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 338.77, ALogP 4.93, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): Cc1cc2nncn2c2ccccc12
InChIKey: FTNVDGUZYLOBSQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 183.21, ALogP 2.19, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): CC(NC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1)c1ccccc1
InChIKey: AHMHZFDNUNTOIJ-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 521.64, ALogP 4.09, HBA 5, HBD 2, PSA 116.67, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2cccc(F)c2)CC1
InChIKey: NJQDFUKRYAGNSK-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 405.47, ALogP 4.86, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NC1CCCCCCC1
InChIKey: ITTFBDUAOQQVDG-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 328.41, ALogP 3.42, HBA 4, HBD 3, PSA 82.45, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)CCC1=O
InChIKey: CRCYMYFIGVCPNE-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 342.4, ALogP 2.37, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CC(C)C(=O)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: BCLXWZZDPZRGAS-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 304.35, ALogP 1.34, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): COc1cccc(CNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: MYNYSUZMBWCWCT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67528 nM (pChEMBL 4.171000003814697)
Descriptors: MW 406.49, ALogP 1.68, HBA 7, HBD 2, PSA 110.28, QED 0.59
Compound (SMILES): COc1nc(Nc2nc(O)c3ccccc3n2)nc2ccc(C)cc12
InChIKey: NSNRYVXTZZFJLV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.35, ALogP 3.34, HBA 7, HBD 2, PSA 93.05, QED 0.59
Compound (SMILES): Cc1c(OCC(=O)N(C)C)ccc2c3c(c(=O)oc12)CCCCC3
InChIKey: SBAQXRHAMPCVOG-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 329.4, ALogP 2.84, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)C1C(c2ccccc2)C1(Cl)Cl
InChIKey: LTUSKTNXBBMQAS-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 306.19, ALogP 4.21, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: XIPAZCOOEDVNGI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.54, ALogP 3.7, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: LKJWJCLETCZTTG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 437.5, ALogP 3.28, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): C=CCC(C#Cc1ccccc1)N(C)C
InChIKey: JNNCNNLHVBNIMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 199.3, ALogP 2.54, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCC1CCCN1Cn1cnc2c3cc(Cl)ccc3nc-2c1O
InChIKey: GQNIQVDSKGKUEL-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 330.82, ALogP 3.73, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: KTXGGSDCCYDKLG-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 498.39, ALogP 4.04, HBA 6, HBD 2, PSA 113.93, QED 0.58
Compound (SMILES): CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: SSQSHTCEJVDMKG-PPHPATTJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 274.35, ALogP 2.52, HBA 5, HBD 2, PSA 80.73, QED 0.71
Compound (SMILES): COc1ccc(CN2C(=O)CN=C2Nc2ccc(C)cc2C)cc1.Cl
InChIKey: VXRXESPVZWDPRM-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 323.4, ALogP 3.12, HBA 4, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCNC(=O)Nc2ccccc2Cl)CC1
InChIKey: OVYYCRBGTBGDRS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.35, ALogP 4.25, HBA 3, HBD 2, PSA 47.61, QED 0.78
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)NCc1ccco1
InChIKey: MBWFUYNQIJHPJS-CPNJWEJPSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 35560 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.44, ALogP 4.51, HBA 4, HBD 1, PSA 70.96, QED 0.39
Compound (SMILES): CC(C)CSc1nnc2c3ccccc3n(C)c2n1
InChIKey: HTRLSZXIYYGSGR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 272.38, ALogP 3.26, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): N.O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIKey: IPBNQYLKHUNLQE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: WHBHVWJCYADVEO-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 415.24, ALogP 4.56, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): CCCc1n[nH]c2c1C(CCc1ccccc1)C(C#N)=C(N)O2
InChIKey: ONEYBNZCJDSGNS-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 308.38, ALogP 3.16, HBA 4, HBD 2, PSA 87.72, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccccc2)c1
InChIKey: UAALGIHYZYBMSN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.4, ALogP 4.51, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CSc2ccc(Cl)cc2)o1
InChIKey: HJVCNPHUVXWDMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.83, ALogP 5.62, HBA 3, HBD 1, PSA 42.24, QED 0.6
Compound (SMILES): CC(=O)c1c(C)nc(C)nc1NC(=O)C(C)C
InChIKey: GODJAZQSSWKXQK-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 235.29, ALogP 1.89, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccccc3Cl)sc2n1
InChIKey: RHFUHDYWQZVTPS-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 402.91, ALogP 4.05, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): NC(=O)/C=C\C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: OGNPTIHTAUNLNC-PLNGDYQASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.2, ALogP 1.69, HBA 2, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(F)cccc1F
InChIKey: PDPJCNBRQBVQGQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 330.38, ALogP 3.36, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OCC
InChIKey: GQFVBHXJBXLFMB-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 393.51, ALogP 2.58, HBA 7, HBD 1, PSA 68.72, QED 0.7