lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc(OCCCC)c2c1NC1(N2)C(=O)N(C(C)=O)c2ccccc21
InChIKey: UGZHOKRYRPLXOZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 423.51, ALogP 4.63, HBA 6, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CN(Cc1ccco1)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIKey: VMTOLTXHEHDERM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.36, ALogP 3.03, HBA 6, HBD 0, PSA 91.14, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCNCC2)cc1
InChIKey: UGGDHKASBRILQW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.32, ALogP -0.26, HBA 4, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): COc1ccccc1C(C)NS(=O)(=O)c1cccs1
InChIKey: XJCAWJROQWAKFL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.4, ALogP 2.8, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CCOC(=O)c1c(NC(=O)CNC2CCCCC2)sc(C)c1C
InChIKey: IILBUJAVAXRVDV-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6040.71 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.47, ALogP 3.4, HBA 5, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=c1oc(-c2ccccc2)nc2sc3c(c12)CCC3
InChIKey: GGSPMVSSOMZWMD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 269.32, ALogP 3.41, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): C=C(C(=O)c1ccccc1)C(C)CC(=O)c1ccccc1
InChIKey: OOADQCRZDPSFER-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.35, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1cc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)c2ccccc2n1
InChIKey: HTZQTFJZCQZKBO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9270 nM (pChEMBL 5.0329999923706055)
Descriptors: MW 386.52, ALogP 4.99, HBA 5, HBD 0, PSA 32.26, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4cccs4)n3n2)no1
InChIKey: QPQYQDKMKXEWLG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.44, ALogP 2.88, HBA 9, HBD 1, PSA 98.21, QED 0.54
Compound (SMILES): Cc1cnc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cn1
InChIKey: JCCFMLFAZQCANV-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 382.45, ALogP 3.09, HBA 7, HBD 1, PSA 94.07, QED 0.66
Compound (SMILES): CC(=O)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: QDBHDRNQTORPRV-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 250.25, ALogP 1.63, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-]
InChIKey: SSPAXTRGMHANAL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.73, ALogP 1.77, HBA 8, HBD 4, PSA 139.23, QED 0.47
Compound (SMILES): CC(CC(C)C(=O)Nc1ccccc1C(C)(C)C)C(=O)O
InChIKey: WKPLLVBUQQDINJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.39, ALogP 3.67, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)sc2c1
InChIKey: SUBZYLZMYNBQLW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 255.3, ALogP 3.66, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccccc2)cs1
InChIKey: IBFIQWMXLVHXIB-SDNWHVSQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.45, ALogP 6.4, HBA 5, HBD 1, PSA 48.71, QED 0.4
Compound (SMILES): C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C
InChIKey: NXLUZKPLJDYDGQ-AATRIKPKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.38, ALogP 1.67, HBA 6, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCCC2)n1
InChIKey: ZOVAMRLTLKBCQB-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 314.35, ALogP 2.34, HBA 7, HBD 1, PSA 101.42, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: KRHMMUMTVXYTJN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.58, ALogP 3.48, HBA 5, HBD 0, PSA 70.16, QED 0.56
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)Nc3nnc(C)s3)n2C)cc1
InChIKey: FCDVUUSZVIPIIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.51, ALogP 2.63, HBA 9, HBD 2, PSA 97.62, QED 0.6
Compound (SMILES): O=C(NN1CCCCC1)c1ccccc1
InChIKey: ITNXJLXLFAFOHO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 204.27, ALogP 1.82, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: KOEKCPKPGNQREY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.53, ALogP 3.2, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: NMHUDCOGYBAHCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.6, ALogP 4.33, HBA 5, HBD 3, PSA 80.83, QED 0.36
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)c3ccc(C)cc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: KSEVUTUFUICEMN-MFOYZWKCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.49, ALogP 2.87, HBA 8, HBD 1, PSA 137.2, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CC2=NC(=O)C(CC(=O)Nc3ccccc3F)S2)cc1
InChIKey: FVJHAAUQVZVYSH-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 399.45, ALogP 3.53, HBA 4, HBD 2, PSA 87.63, QED 0.78
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIKey: FSNGQUKXWUDMST-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.42, ALogP 3.93, HBA 8, HBD 2, PSA 95.87, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2C(=O)Nc3ccccc3N2O)cc1
InChIKey: NYLRWNADGNRDHD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.44, ALogP 2.88, HBA 5, HBD 2, PSA 93.19, QED 0.84
Compound (SMILES): CC(=O)NC1=C(C#N)C(c2ccccc2)c2c(ccc3ccccc23)O1
InChIKey: QAFFESXRWSIJFA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.38, ALogP 4.24, HBA 3, HBD 1, PSA 62.12, QED 0.76
Compound (SMILES): CCCCN(CC)Cc1ccc(CN=C(S)Nc2cccc(F)c2)o1
InChIKey: OZVUEEWLSMZGAU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.5, ALogP 4.94, HBA 3, HBD 2, PSA 40.77, QED 0.38
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)OCC#N)c(C)n1CC(C)C
InChIKey: UIHNCXQOWBMFTF-OVCLIPMQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.35, ALogP 2.73, HBA 5, HBD 0, PSA 78.81, QED 0.47
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)Nc2cccnc2)c1
InChIKey: KVCJPMSZNAUMPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.33, ALogP 1.24, HBA 4, HBD 2, PSA 88.16, QED 0.89
Compound (SMILES): Cc1c(C(=O)NC2CCOC2)oc2c(F)cccc12
InChIKey: WSMVDYUXPGHAHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.27, ALogP 2.4, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DYDMYLAVYPADCR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 465.31, ALogP 4.74, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): Cc1cc(C)n(CCCNCC(O)c2ccccc2)n1.O=C(O)C(=O)O
InChIKey: PNEHUUYVUYJTEQ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.38, ALogP 2.21, HBA 4, HBD 2, PSA 50.08, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1.Cl
InChIKey: UYDHVGARWDXJPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.27, ALogP 2.47, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C4CCCCC4)CC3)c(C)o2)c1
InChIKey: PMXZLVIJLZNQDN-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 475.61, ALogP 3.05, HBA 7, HBD 0, PSA 92.95, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1
InChIKey: QUZGIPCTOCCRNL-LGMDPLHJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.42, ALogP 2.75, HBA 5, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1
InChIKey: YDQVMQZWOQRADZ-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 318.3, ALogP 2.08, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): O=C(COC(=O)COc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: HZQWMIGVJHEWMY-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 330.3, ALogP 2.16, HBA 6, HBD 1, PSA 107.77, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(N)c1
InChIKey: XNQNCEBHTAYDQX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.41, ALogP 3.12, HBA 6, HBD 2, PSA 82.81, QED 0.57
Compound (SMILES): CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIKey: CEQZEAXRQQDWQN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.89, ALogP 3.99, HBA 6, HBD 0, PSA 85, QED 0.58
Compound (SMILES): CC(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C
InChIKey: JLYYIDKYCOIPQS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.41, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1cccc(Cl)c1
InChIKey: NFHKSWJASIPXDQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.74, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCOc1cc(/C=C2\SC(N3CCCC(C)C3)=NC2=O)ccc1O
InChIKey: JLVSTIDDZNQQSP-YBEGLDIGSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  26880 nM (pChEMBL 4.571000099182129)
Descriptors: MW 346.45, ALogP 3.49, HBA 5, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(C)c(C)cc2[nH]1
InChIKey: JQUPEWYRPIWRBP-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 205.22, ALogP 2.4, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): CCOC(=O)C(NCc1ccco1)(NC(=O)c1ccccc1)C(F)(F)F
InChIKey: UBJNKLRRIIHGFF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.33, ALogP 2.62, HBA 5, HBD 2, PSA 80.57, QED 0.58
Compound (SMILES): CC1(C)C(=O)C(c2nc3ccccc3[nH]2)=C(N)N1c1ccccc1
InChIKey: BCQYVFDKVZDNIE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 318.38, ALogP 3.06, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(OC)cc2)n1
InChIKey: YYYFLKRZFMOJSC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 261.29, ALogP 1.34, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CN(C)c1nc(C(=O)NN)nc(N(C)C)n1
InChIKey: FPCRQGGTYHOGFK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 225.26, ALogP -1.39, HBA 7, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)NC(=O)CNC1CCCCC1.Cl
InChIKey: YETZLKKUAVGHJQ-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 292.47, ALogP 3.24, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CSc1nc(O)c(C(=O)O)cc1C#N
InChIKey: DHWIFHCOMJIINQ-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 210.21, ALogP 1.08, HBA 5, HBD 2, PSA 94.21, QED 0.71
Compound (SMILES): COc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1F.Cl
InChIKey: OFYKNKGCHNPWTQ-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 343.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)c2cnc(C)cn2)cc1
InChIKey: NZYMCXRRAARJMA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.29, ALogP 1.72, HBA 4, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NCc2ccco2)c1Cl
InChIKey: XYQASVCWUZSMSK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.8, ALogP 1.7, HBA 5, HBD 3, PSA 84.45, QED 0.35
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c1
InChIKey: UKCZYLVLWMRZNO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.84, ALogP 3.18, HBA 6, HBD 1, PSA 83.09, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)s1
InChIKey: PCPRSVQVQKXAIJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.41, ALogP 1.87, HBA 7, HBD 1, PSA 101.49, QED 0.82
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCSC1=O
InChIKey: FUBUTIUKVPKMEL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.22, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NC(C)C1CC2CCC1C2
InChIKey: JZZZVLGAKIVPPZ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 311.43, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)cc1
InChIKey: YNXANSOTKBVGHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.95, ALogP 3.2, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCOC(=O)NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O
InChIKey: UTBXQXDHJQPHJP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.25, ALogP 1.57, HBA 4, HBD 2, PSA 79.79, QED 0.89
Compound (SMILES): CN(Cc1nc(-c2cnccn2)no1)CC1CCN(Cc2ccccc2)CC1
InChIKey: YVGVQDJRWHJHSE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.48, ALogP 2.87, HBA 7, HBD 0, PSA 71.18, QED 0.63
Compound (SMILES): CCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIKey: RNXVKBAIHXCVRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.44, ALogP 2.16, HBA 6, HBD 3, PSA 130.67, QED 0.52
Compound (SMILES): c1ccc2nc3c(cc2c1)CCCCC3
InChIKey: QPDYCRJIHVDOAD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.28, ALogP 3.5, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): Cc1cc(C(=O)COc2ccc(-c3nnco3)cc2)c(C)n1Cc1ccccc1
InChIKey: SYXAIJGEZLTDRA-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 387.44, ALogP 4.46, HBA 6, HBD 0, PSA 70.15, QED 0.44
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: NEAUTGOPRMWTOH-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 429.5, ALogP 4.13, HBA 6, HBD 2, PSA 110.53, QED 0.56
Compound (SMILES): CCc1ccc(OCCOCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1.Cl
InChIKey: JMRPOFROXSUVKS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.99, ALogP 3.48, HBA 5, HBD 1, PSA 45.17, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(Cl)cc1
InChIKey: XALDFKAWLALTHN-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 316.79, ALogP 3.86, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CCN2CCC(C(N)=O)CC2)c1
InChIKey: USEIROHUVGIODH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.38, ALogP 1.22, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): CSc1ncccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: SWDCEELOUZAPOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.45, ALogP 1.42, HBA 5, HBD 2, PSA 102.15, QED 0.77
Compound (SMILES): CCCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C
InChIKey: ZKBSOBUAVJKJIX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.35, ALogP 3.52, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: OKPRCZZOBQAZOL-YBEGLDIGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.35, ALogP 3.06, HBA 6, HBD 0, PSA 102.89, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1Cl
InChIKey: RRMVILXIAFTWKG-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 305.73, ALogP 1.76, HBA 5, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): CN(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZZRLNNWSTVXCJK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.38, ALogP 1.57, HBA 3, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: LEYSMPANZFBHNT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.44, ALogP 3.13, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: MBFRSMZOZSFCAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.33, ALogP 1.19, HBA 5, HBD 3, PSA 90.54, QED 0.56
Compound (SMILES): CC(=O)NCCn1c(SCC(=O)NCCC(C)C)nc2ccccc2c1=O
InChIKey: BQISTEZUAWIMEG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.51, ALogP 1.79, HBA 6, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): COc1cccc(N)c1
InChIKey: NCBZRJODKRCREW-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 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=O)N(CC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: TWZWDEXADVFOTP-SXGWCWSVSA-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 422.53, ALogP 2.15, HBA 6, HBD 1, PSA 100.62, QED 0.73
Compound (SMILES): CCOc1cccc(CNCCCSc2ncccn2)c1.Cl
InChIKey: CNXZBDAZBPBNGW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.43, ALogP 3.15, HBA 5, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1n1cccc1
InChIKey: ZNEDESIYADUHFJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 212.21, ALogP 1.42, HBA 3, HBD 0, PSA 42.31, QED 0.67
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCCCN4CCc5ccccc5C4)cc3cc2c1
InChIKey: WGDNMYPCNLGSGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.56, ALogP 4.64, HBA 5, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2cccc3cnccc23)on1
InChIKey: RNSOFQAGKYGCHK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 3.33, HBA 7, HBD 1, PSA 95.07, QED 0.54
Compound (SMILES): C=CCN1C(=O)N/C(=C/c2ccc(C)o2)C1=O
InChIKey: RWKSFSALKPGFKO-JXMROGBWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.24, ALogP 1.67, HBA 3, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)c1csc2c1CCCC2
InChIKey: JEEPEOIGMCVYGH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.38, ALogP 3.89, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCCc1ccccc1
InChIKey: GWFYOSXXZXFIFE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.33, ALogP 2.01, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): COc1ccc(C2(CNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CCCCC2)cc1OC
InChIKey: ABVCHPLRGDKQBL-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.49, ALogP 4.25, HBA 6, HBD 1, PSA 99.93, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3cc4c(cc3nc1O)OCO4)N(C(=O)C(C)C)CC2
InChIKey: MTPFBIAXJXXNRS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.49, ALogP 3.82, HBA 7, HBD 1, PSA 90.35, QED 0.65
Compound (SMILES): CCC(NNC(N)=O)=C1C(=O)NC(=O)NC1=O
InChIKey: LTGPRFUNTOFGQF-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 241.21, ALogP -1.81, HBA 5, HBD 5, PSA 142.42, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21
InChIKey: AAEXTICMMYDGTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.42, ALogP 3.33, HBA 4, HBD 1, PSA 59.22, QED 0.88
Compound (SMILES): N#CC(C#N)=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21
InChIKey: MSGKMZCBFGUJOX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.52, ALogP 0.06, HBA 8, HBD 4, PSA 180.38, QED 0.33
Compound (SMILES): Cc1nc2sc(C(c3cccc(F)c3)N3CCCCC3)c(O)n2n1
InChIKey: DGGFCYMBRFFMSV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.43, ALogP 3.52, HBA 6, HBD 1, PSA 53.66, QED 0.79
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2cccc(F)c2)c1O
InChIKey: PIMBWGQKUSYHBN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.33, ALogP 2.57, HBA 6, HBD 3, PSA 95.59, QED 0.66