lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1
InChIKey: BDPAIVPSWQCLOK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.41, ALogP 3.45, HBA 4, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCc3ccccc3)ccc2Sc2ccc(C)cc21
InChIKey: DQIQDKIRMGCLBM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.57, ALogP 6.35, HBA 3, HBD 1, PSA 41.46, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)NC3(CCOc4ccccc43)C2=O)cc1F
InChIKey: WVXGCYYMIMQAOC-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 356.35, ALogP 2.56, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1Cl)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: RRQYNDVRIVGNQC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 578.93, ALogP 3.81, HBA 10, HBD 2, PSA 157.6, QED 0.18
Compound (SMILES): O=Cc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: UNHDLLXYRPABOZ-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.32, ALogP 2.82, HBA 5, HBD 1, PSA 69.56, QED 0.75
Compound (SMILES): O=c1oc2ccc(Cl)cc2cc1-c1nnc(Nc2cccc(C(F)(F)F)c2)s1
InChIKey: VVHLSKPONYMUNG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.8, ALogP 5.73, HBA 6, HBD 1, PSA 68.02, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-]
InChIKey: VORNMMKTHHDCES-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 346.37, ALogP 2.52, HBA 6, HBD 2, PSA 106.39, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(NC(C)=O)sc2-c2ccc(OC)cc2)cc1
InChIKey: PIMOIEMETAHLNB-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 354.43, ALogP 4.45, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Fc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccncc2)cc1
InChIKey: OLKLATOBUFSZII-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 397.41, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): O=C(CCSCCC(=O)NCCN1CCOCC1)NCCN1CCOCC1
InChIKey: DFMLWDLUWMISST-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 402.56, ALogP -0.6, HBA 7, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCC1
InChIKey: BRVTYFYXMOHLBK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.63, ALogP 1.55, HBA 7, HBD 2, PSA 100.21, QED 0.61
Compound (SMILES): COC(=O)Cn1cc([N+](=O)[O-])nc1C
InChIKey: UBPSDJINTHTAGK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 199.17, ALogP 0.27, HBA 6, HBD 0, PSA 87.26, QED 0.4
Compound (SMILES): Cc1nnc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn12
InChIKey: PPJNZHLPZDTSAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.36, ALogP 2.78, HBA 6, HBD 0, PSA 49.56, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(C)CC1
InChIKey: QKLLIUOUWTUSPT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 318.81, ALogP 2.22, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1OCC(=O)N1CCOCC1
InChIKey: CNZHINFJXLVSMV-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 473.96, ALogP 2.55, HBA 6, HBD 0, PSA 71.55, QED 0.64
Compound (SMILES): COC(=O)c1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: JPPSVRZIGGQPOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.43, ALogP 2.69, HBA 6, HBD 0, PSA 86.74, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1
InChIKey: SYLANQSXJSMAQQ-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 461.44, ALogP 5.52, HBA 5, HBD 1, PSA 75.01, QED 0.39
Compound (SMILES): Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O
InChIKey: ABLACSIRCKEUOB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 376.36, ALogP 3.66, HBA 6, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc(C)cs2)cc1
InChIKey: JKHILJAZJGDUBE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.43, ALogP 3.17, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1cc(O)c(C(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: HAIRUBAWLBUWML-HYXAFXHYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.32, ALogP 3.03, HBA 6, HBD 1, PSA 74.22, QED 0.67
Compound (SMILES): COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1
InChIKey: VIUTVHGOAOMQHY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.72, ALogP 3.18, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: ADDVYGKGQOBLPI-MFOYZWKCSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6779 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.5, ALogP 3.34, HBA 7, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): CCO/C(=C/c1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-])CC
InChIKey: OCOQIXABQGDZEQ-OUKQBFOZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.51, ALogP 2.92, HBA 6, HBD 0, PSA 79.54, QED 0.38
Compound (SMILES): Cc1ccsc1CN(C)C(=O)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C
InChIKey: KJBRCRYLQGSXPL-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 493.65, ALogP 2.49, HBA 6, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): N#CCCSCc1ccc2oc(C(=O)O)cc2c1
InChIKey: JEPRUQPUBMTDSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.3, ALogP 3.28, HBA 4, HBD 1, PSA 74.23, QED 0.84
Compound (SMILES): CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1
InChIKey: ZOCOSCXSMZRKFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.53, ALogP 5.54, HBA 8, HBD 0, PSA 92.31, QED 0.18
Compound (SMILES): CCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1
InChIKey: CBSMTSPBUDUITL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.36, ALogP 1.66, HBA 6, HBD 1, PSA 84.31, QED 0.91
Compound (SMILES): Cc1nc(CNC(=O)CC2C(=O)NCCN2Cc2ccc(F)cc2)cs1
InChIKey: HZQIGFXBTZLXSO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.46, ALogP 1.6, HBA 5, HBD 2, PSA 74.33, QED 0.8
Compound (SMILES): CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: VBGUCCHWFKIAQZ-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 300.77, ALogP 3.45, HBA 5, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): O=C1NC(=O)c2cc(Br)cc3cccc1c23
InChIKey: JMNXHIFGLJDHIF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.09, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1
InChIKey: JMNFIHYUTLWGFZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 506.6, ALogP 2, HBA 7, HBD 1, PSA 91.42, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: MSLBZQIWTXIPAR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 298.8, ALogP 2.52, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=C(NN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: LHKDWHNFDPXUKH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 264.37, ALogP 1.57, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(CC1C(=O)NC2CCCCC2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIKey: YGFKRLXIPKWQNC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.47, ALogP 2.88, HBA 5, HBD 2, PSA 121.65, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(O)cc3)n2)cc1
InChIKey: BOHICRUXCPLFCG-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 449.45, ALogP 5, HBA 6, HBD 2, PSA 84.34, QED 0.3
Compound (SMILES): C/C=C/c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)c(OC)c1
InChIKey: HKOAZGIXJSHCJI-ONEGZZNKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.37, ALogP 2.6, HBA 7, HBD 1, PSA 105.15, QED 0.73
Compound (SMILES): CCN(CCN(C)C)C(=O)Cn1ncc2c([nH]c3ccc(C)cc32)c1=O
InChIKey: CIXAFOUQNNIOTJ-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 355.44, ALogP 1.6, HBA 5, HBD 1, PSA 74.23, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)Nc4cccc(C)c4C)CC3)n2)cc1
InChIKey: ZCVBZNJENBAZNC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.49, ALogP 4.22, HBA 6, HBD 1, PSA 80.49, QED 0.68
Compound (SMILES): Cc1nn2cnnc2c(O)c1Br.O=S(=O)(O)O
InChIKey: KZPKIYQQPHIDBA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 229.04, ALogP 0.9, HBA 5, HBD 1, PSA 63.31, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: AUTXCOYMVAMNAC-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 316.4, ALogP 2.61, HBA 5, HBD 0, PSA 38.08, QED 0.82
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)n2C)n1
InChIKey: FCCQLMALBXVGCY-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.44, ALogP 2.37, HBA 8, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): C=CCN1CC(c2nc3ccccc3n2Cc2cccc3ccccc23)CC1=O
InChIKey: CEWFYUOIDMFKFN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.48, ALogP 4.74, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): Cc1cccc(OC(=O)CSc2nnc(-c3cccs3)o2)c1C
InChIKey: UOHCVHZDDISLJN-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 346.43, ALogP 4.11, HBA 7, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1Cc1ccco1)[C@H]1C=C[C@@H]2C1
InChIKey: FKTUVJLXWJRWPY-CDJYRKNRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.26, ALogP 1.59, HBA 3, HBD 0, PSA 50.52, QED 0.59
Compound (SMILES): CCC(Sc1nnnn1C)C(=O)Nc1nccs1
InChIKey: DUPYYDZIXHSTEZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.37, ALogP 1.18, HBA 8, HBD 1, PSA 85.59, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CSc2n[nH]c3c4cc(C)ccc4nc-3n2)cc1
InChIKey: ACQSNGVXGWRMHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.47, ALogP 2.63, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): CCCC(=O)NCCc1nc2ccccc2n1Cc1c(F)cccc1Cl
InChIKey: VIFJLAYOMACJAN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.86, ALogP 4.34, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)C1C2c1ccc(Cl)cc1
InChIKey: NNGLOGDPJVKHKT-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 389.88, ALogP 5.38, HBA 3, HBD 0, PSA 46.5, QED 0.66
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)CCCN2C(=O)c3ccccc3C2=O)c1
InChIKey: BDTSZOWJPJQJCC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.39, ALogP 2.44, HBA 5, HBD 2, PSA 99.56, QED 0.37
Compound (SMILES): CCCCN(CC)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: RXYMQDBBPUMZQC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.98, ALogP 5.51, HBA 3, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(OCC4CCCO4)cc3)nc12
InChIKey: GYEIPKBACHQJHT-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 368.46, ALogP 4.41, HBA 5, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): N#Cc1c(O)nc(S)nc1-c1ccccc1
InChIKey: IRXNEFZOFSGSIL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.26, ALogP 2.01, HBA 5, HBD 2, PSA 69.8, QED 0.58
Compound (SMILES): Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4cc(Cl)cc(Cl)c4)n3C)s2)no1
InChIKey: TUORKXFFOJJSQV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.42, ALogP 5.25, HBA 9, HBD 1, PSA 98.73, QED 0.37
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cnccn1
InChIKey: XYHRMVZGSLWREF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.94, ALogP 3.02, HBA 7, HBD 2, PSA 113.52, QED 0.57
Compound (SMILES): CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Br)cc1
InChIKey: FCEWTMLZJKEGGF-UDWIEESQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 521.37, ALogP 5.67, HBA 5, HBD 2, PSA 108.65, QED 0.28
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)cc1
InChIKey: HKVIGEXSTCSUPM-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.57, ALogP 4.05, HBA 6, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCOCC1
InChIKey: VYAKWNMJPBYNBM-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 290.39, ALogP 2.43, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1
InChIKey: FDKLVNHJVOXUEX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.94, ALogP 3.88, HBA 5, HBD 1, PSA 75.19, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(O)n2)c1
InChIKey: YPVZWKCJPGXEIC-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 492.36, ALogP 3.72, HBA 8, HBD 4, PSA 143.37, QED 0.3
Compound (SMILES): COCCN(C(C)=O)c1nnc(-c2cnccn2)s1
InChIKey: ZPGDMHDTGQYSKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.33, ALogP 0.99, HBA 7, HBD 0, PSA 81.1, QED 0.81
Compound (SMILES): CC(C)OS(C)(=O)=O
InChIKey: SWWHCQCMVCPLEQ-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 138.19, ALogP 0.37, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: YNMZPCKQLKVAMM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.82, ALogP 3.01, HBA 5, HBD 1, PSA 81.7, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(NCc2cccs2)ncn1
InChIKey: OGEFHQHHDDRHQR-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 324.45, ALogP 3.88, HBA 5, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccco2)cc1
InChIKey: ZFBVVEOMBGSGKL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.46, ALogP 3.53, HBA 4, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): COc1ccnc(Oc2ccc(C)cc2)c1C#N
InChIKey: FKFQFOQJCLFJHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 0, PSA 55.14, QED 0.83
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccc4sc(C)nc4c3)c(C#N)cc2c1
InChIKey: LQFAFKXMUHYPHQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 404.52, ALogP 5.06, HBA 6, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)N1
InChIKey: XVLVALBCDAMYQN-OQLLNIDSSA-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 339.31, ALogP 2.35, HBA 5, HBD 2, PSA 110.57, QED 0.38
Compound (SMILES): OCCNc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: SUBHOYOCFDCGBH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(OC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2)c1
InChIKey: MAEYQFLIIQVDHC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.61, ALogP 5.25, HBA 6, HBD 1, PSA 109.85, QED 0.23
Compound (SMILES): CCN(CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc12)c1cccc(C)c1
InChIKey: ZEZODCNCQQSJLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.6, ALogP 5.94, HBA 5, HBD 2, PSA 66.49, QED 0.28
Compound (SMILES): CC(OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
InChIKey: OSUSQEWFVORUPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.32, ALogP 3.18, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C(O)CCNC1=Nc2ccccc2CCC1
InChIKey: CWQNRHHRGFGKLT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.28, ALogP 2.12, HBA 3, HBD 2, PSA 61.69, QED 0.84
Compound (SMILES): O=C(OCc1ccco1)c1cccnc1
InChIKey: ADZXBEBBPNAVGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 203.2, ALogP 2.03, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1F
InChIKey: STKITYOFYOSOHQ-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 408.48, ALogP 4.53, HBA 7, HBD 0, PSA 52.19, QED 0.32
Compound (SMILES): CC1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1
InChIKey: ZZWYKKIYVMXZOO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.62, ALogP 4.66, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)COc1cccc2c1OC(C)(C)C2
InChIKey: KYCJPKKLNRTWRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.93, ALogP 4.23, HBA 4, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: OVGDRZYYJZVFIS-GOSISDBHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.87, ALogP 4.62, HBA 7, HBD 0, PSA 79.13, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1
InChIKey: PGWJHJAJGFGFTH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HFECWUMFWFXCQY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.34, ALogP 0.61, HBA 7, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: QDTOMGUJTOAVAI-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 382.5, ALogP 3.83, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): Clc1ccc2nc(CSCc3ccccc3)cn2c1
InChIKey: LURIBFAGFFWGCY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.8, ALogP 4.42, HBA 3, HBD 0, PSA 17.3, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IJLDXKIMXVBWEJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2nc3c(C)ccc(Cl)c3s2)CC1
InChIKey: RXTNFIIISCJDET-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 309.82, ALogP 2.93, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): COc1ccc(C(CCN2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: IFPCQGFXMAXFBA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 590.72, ALogP 6.83, HBA 7, HBD 0, PSA 64.38, QED 0.17
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2cccc(C)c2)N3)cc1
InChIKey: RMVYCXOYFQSQBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.59, ALogP 3.58, HBA 5, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): CC1=C(C)CC(C(=O)Nc2ccc(C(N)=O)cc2)C(C(=O)O)C1
InChIKey: GCDJCSFKJZMGGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 2.17, HBA 3, HBD 3, PSA 109.49, QED 0.74