lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2o1
InChIKey: XDGAMXVNNYGUIO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.42, ALogP 4.1, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)o1
InChIKey: DGZPTRRDZBCQKW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.45, ALogP 4.42, HBA 7, HBD 0, PSA 89.44, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: YMQWSBGHUALGMG-NVNXTCNLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.27, ALogP 2.62, HBA 5, HBD 0, PSA 65.49, QED 0.48
Compound (SMILES): CC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12
InChIKey: BWHWKECFLBBLFM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.39, ALogP 4.54, HBA 3, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): OCCNc1nc(O)c2c(ncn2Cc2ccccc2)n1
InChIKey: VMYVSEIRFNZSPD-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 285.31, ALogP 0.98, HBA 7, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CC=CCC1
InChIKey: OSSOJMYGLLFNEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.31, ALogP 3.1, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1
InChIKey: IRLBSCROMGWIRG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.55, ALogP 3.62, HBA 6, HBD 2, PSA 117.43, QED 0.46
Compound (SMILES): O=C(CS(=O)(=O)c1c[nH]c2ccccc12)N1CCCc2ccccc21
InChIKey: BAMMQNIXCASUNC-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 354.43, ALogP 2.92, HBA 3, HBD 1, PSA 70.24, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1
InChIKey: UENRIPSOQAGGJQ-XQRVVYSFSA-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 255.36, ALogP 3.93, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: UZNWRLNVWPVRIW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  5981.59 nM (pChEMBL 5.2230000495910645)
Descriptors: MW 405.91, ALogP 3.31, HBA 5, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: PMJXTPSXVZGBSY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 248.35, ALogP 3.09, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: JBTWDVQSBUCQQS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.48, ALogP 1.44, HBA 6, HBD 2, PSA 107.63, QED 0.72
Compound (SMILES): O=C(Cn1c(NCCO)nc2ccccc21)NCCc1ccc(F)cc1
InChIKey: FHRUHFWPCWVBQQ-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 356.4, ALogP 1.94, HBA 5, HBD 3, PSA 79.18, QED 0.58
Compound (SMILES): CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)C1
InChIKey: ZPVUAOURUGLWNO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.46, ALogP 3.87, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2[nH]1
InChIKey: HMUPURVYUXMPBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.32, ALogP 3.27, HBA 2, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: UFUYWKNUXJHBQY-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 358.48, ALogP 3.72, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1CCCCN1CC(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: HAGWBPSHIPIULZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): NC(=Nc1ccccc1Sc1ccccc1)Nc1nc(O)c2c(n1)CCCC2
InChIKey: CETVPQIFMGEDJC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 4.27, HBA 5, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(C)n3c2cc2occc23)c1
InChIKey: KSTSUUPSIFLOKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.45, ALogP 4.13, HBA 6, HBD 1, PSA 72.43, QED 0.55
Compound (SMILES): O=C(C1CCCN(Cc2cccs2)C1)N1CCCCCC1.O=C(O)C(=O)O
InChIKey: NOPOQTHKJHXHNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.48, ALogP 3.36, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCNC(=O)CSc1nnc(-c2cccs2)o1
InChIKey: IMALGPUJXJQBNW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.35, ALogP 2.03, HBA 6, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1C
InChIKey: HYQVEAYVAOLTHU-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 457.55, ALogP 4.51, HBA 6, HBD 2, PSA 110.53, QED 0.46
Compound (SMILES): Cc1ccc(-c2cnn3c(N4CCOCC4)cc(C)nc23)cc1
InChIKey: IDUCPGXKTWVBIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.39, ALogP 2.85, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1CCC(C)=O
InChIKey: BOLLAGMWXGVAOD-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 206.24, ALogP 1.99, HBA 3, HBD 0, PSA 43.37, QED 0.71
Compound (SMILES): Oc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1
InChIKey: KAUYZHSUUXMPLC-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 291.4, ALogP 2.34, HBA 6, HBD 1, PSA 65.38, QED 0.9
Compound (SMILES): CCCCN(CC)CCCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: YIBXZOJJUVFCHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.62, ALogP 3.2, HBA 7, HBD 1, PSA 101.74, QED 0.43
Compound (SMILES): COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N
InChIKey: XYKMQJNWTDLWSQ-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29880 nM (pChEMBL 4.525000095367432)
Descriptors: MW 340.36, ALogP 2.04, HBA 8, HBD 2, PSA 133.02, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)cc(C(=O)NC(C)C(C)(C)C)c2c1
InChIKey: RYFWAHWGBAEBBN-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 347.46, ALogP 4.77, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIKey: UNDMIJOXJYGGOU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 378.41, ALogP 0.97, HBA 5, HBD 3, PSA 129.64, QED 0.65
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC3C(=O)NCCCN3CCCCC3)sc2n1
InChIKey: CRCJRYPVMJPHPX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.54, ALogP 1.42, HBA 8, HBD 1, PSA 82.84, QED 0.73
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccc(OC)cc3)c3n2-c2ccccc2CC3)cc1.[Br-]
InChIKey: XNGAZSUZTSDFOJ-UHFFFAOYSA-M
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 383.47, ALogP 4.54, HBA 3, HBD 0, PSA 27.27, QED 0.48
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1
InChIKey: JEFVYQYZCAVNTP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 1.86, HBA 4, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): O=C(O)C1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1
InChIKey: XGCSUNFOFFAOCN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.29, ALogP 4.36, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: RBPBKPHHGCKBLO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.26, ALogP 4.27, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)o2)c([N+](=O)[O-])c1
InChIKey: BRQZWMDULYZXCN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.25, ALogP 2.76, HBA 5, HBD 1, PSA 94.61, QED 0.68
Compound (SMILES): O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1cccs1
InChIKey: RPHSBTYPHYDZDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.82, ALogP 3.82, HBA 4, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): COc1cccc(-n2cnc3sc(C)c(C)c3c2=O)c1
InChIKey: ISTNLNBUJJGKCC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.36, ALogP 3.07, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: JJDXOAXEXBMLHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 2.03, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: UOZBBLJXCYMRJT-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 467.32, ALogP 4.55, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: WGONSXNFGGQFQC-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 283.7, ALogP 2.96, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: IIWIPLGHHRKVMX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.76, ALogP 4.94, HBA 4, HBD 2, PSA 67.2, QED 0.52
Compound (SMILES): Cc1noc(C)c1C(=O)NC(C)c1ccc2c(c1)OCO2
InChIKey: HGMMLVXDYWALMS-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.3, ALogP 2.51, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): O=C(C[n+]1cc(Br)cc2ccccc21)c1ccc(Br)cc1.[Br-]
InChIKey: XVBNVYVKAGKOKN-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.1, ALogP 4.54, HBA 1, HBD 0, PSA 20.95, QED 0.46
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)on1)c1ccccc1
InChIKey: FXLNQUDIGMZOBX-KCQAQPDRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.34, ALogP 2.26, HBA 5, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): O=C1CN(C(=O)COc2ccc(Cl)cc2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: MHBUJSQCKKIPTO-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 485.77, ALogP 5.05, HBA 3, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CS(=O)(=O)N(CC(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: DCNGPDPUCQUBES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.48, ALogP 3.01, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCOc1ccc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)c2c1.Cl
InChIKey: RSTRMERUCRPJDB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.5, ALogP 4.53, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): CC(C)(C)C1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIKey: IALQBQOSFNCQSO-PMJBJKLVSA-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 310.39, ALogP 5.36, HBA 3, HBD 0, PSA 43.35, QED 0.7
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCC5(CC4)OCCO5)c-3nc2c1
InChIKey: IIDHKAIYHWQYHM-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 310.36, ALogP 2.41, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): Cc1cc(C)c(OCCN2CCOCC2)c(Cl)c1
InChIKey: DQRGXWAATLFBGK-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 269.77, ALogP 2.67, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): S=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: VTSCIKMVAOYQJV-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 394.37, ALogP 4.94, HBA 2, HBD 2, PSA 27.3, QED 0.72
Compound (SMILES): CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: BVMUQMKWQNCZTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.33, ALogP 3.55, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CNC(=O)CSc1nc2c3ccccc3nc-2c(O)n1CCOC
InChIKey: ZLCMCTAGOVWBNG-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 346.41, ALogP 1.73, HBA 7, HBD 2, PSA 89.27, QED 0.52
Compound (SMILES): C=CCc1c(C)nc2ccc(C)cc2c1O
InChIKey: BSGSBOSRWALTLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.28, ALogP 3.29, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): C=CCNCCOCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIKey: UPANCDVQNLFPIV-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 314.22, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): Nc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIKey: HRQSPGSEYDLAIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 3.22, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)NC3=NCCS3)C2=O)cc1OC
InChIKey: XTEVMDVJWSDMHG-UVTDQMKNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.57, ALogP 2.51, HBA 8, HBD 1, PSA 80.23, QED 0.54
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC
InChIKey: DFKOPXRKBDNAIH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 353.38, ALogP 2.51, HBA 7, HBD 2, PSA 112.75, QED 0.81
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1
InChIKey: NWAPERTWXNGIFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.48, ALogP 3.12, HBA 4, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): OC(CNCCc1ccc(Cl)cc1)COCc1ccco1
InChIKey: HJDMWHWAKURTBT-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 309.79, ALogP 2.64, HBA 4, HBD 2, PSA 54.63, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccc2ccccc2n1
InChIKey: CMUMQGJOSPCTOZ-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.38, ALogP 3.09, HBA 6, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)c1
InChIKey: GYXCJQQZYAKBBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.8, ALogP 3.71, HBA 5, HBD 3, PSA 96.47, QED 0.63
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(O)cc1
InChIKey: VOZNZFBKSXLFNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.34, ALogP 2.41, HBA 5, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
InChIKey: MFCLCOINRKWJOT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.36, ALogP 3.31, HBA 6, HBD 1, PSA 80.59, QED 0.63
Compound (SMILES): Fc1ccccc1N1CCN(c2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1
InChIKey: XZLKUSNEYGYTDM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.48, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: AFNJCILSBXPLAO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.79, ALogP 5.35, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIKey: XTVCOSJGLNFEMG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.35, ALogP 2.29, HBA 6, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YGVVRLCLCRLUSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.4, ALogP 1.23, HBA 5, HBD 1, PSA 88.85, QED 0.88
Compound (SMILES): COc1ccccc1N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIKey: OFUOEGQNHUFNKF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 373.41, ALogP 4.96, HBA 5, HBD 0, PSA 67.97, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C)s1
InChIKey: VBEXFWRLGWGEFT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 361.46, ALogP 3.55, HBA 6, HBD 1, PSA 78.62, QED 0.83
Compound (SMILES): CCc1cc(C(=O)O)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: JNFAYUSWFNGZDK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.41, ALogP 3.29, HBA 6, HBD 2, PSA 94.09, QED 0.78
Compound (SMILES): Cc1c(NC(=O)C(C)N2CC(C)OC(C)C2)c(=O)n(-c2ccccc2)n1C
InChIKey: HKPCVWXXAVYXIP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.47, ALogP 1.92, HBA 6, HBD 1, PSA 68.5, QED 0.89
Compound (SMILES): CCCCc1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: NMOBACOQMKJYLI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.34, ALogP 3.39, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1O
InChIKey: JGPWZOMOEKOIMO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.2, ALogP 3.48, HBA 3, HBD 1, PSA 56.91, QED 0.81
Compound (SMILES): CC1CC(=O)N(c2ccc(N(C)Cc3ccccc3)c([N+](=O)[O-])c2)C1=O
InChIKey: HOPLUTQDCHIXDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.38, ALogP 3.13, HBA 5, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): COc1ccc(OCC(O)CNC(=O)c2ccc(OC)cc2)cc1
InChIKey: LURWSVNEBLBBSF-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 331.37, ALogP 1.87, HBA 5, HBD 2, PSA 77.02, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C(C)C)c(OC)c1
InChIKey: GPWISGLFPYRAQW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.59, ALogP 2.94, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nnn(CCC(=O)O)n2)cc1OC
InChIKey: LCFQHLVODPFRSY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.3, ALogP 1.22, HBA 7, HBD 1, PSA 99.36, QED 0.82
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(OC)c(OC)cc2nc1O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: HCYXLTSRTYEUSK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 521.58, ALogP 2.21, HBA 12, HBD 2, PSA 131.12, QED 0.34
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1
InChIKey: YZPUBTHXXMXHCW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.47, ALogP 4.06, HBA 8, HBD 0, PSA 83.04, QED 0.34
Compound (SMILES): N=c1cc(C2(O)CCCCC2)n2c(nc3ccccc32)s1
InChIKey: FISPPCSHWOOUOA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 299.4, ALogP 3.18, HBA 5, HBD 2, PSA 61.38, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)o1
InChIKey: XDJGRFVVVPCXCN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.36, ALogP 4.33, HBA 4, HBD 1, PSA 68.27, QED 0.6
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCn1ccnc1
InChIKey: QFMVUSKUVXIFMF-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 427.48, ALogP 3.72, HBA 7, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): Cc1csc2c(=O)n3c(nc12)CCCCC3
InChIKey: NTPLSQMFBRPOSK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 234.32, ALogP 2.49, HBA 4, HBD 0, PSA 34.89, QED 0.7