lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-AWEZNQCLSA-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 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1cc(C(CC(=O)N2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIKey: MPGKMRWMLVJCBE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 588.66, ALogP 4.71, HBA 9, HBD 0, PSA 99.91, QED 0.24
Compound (SMILES): COc1cc(CNCc2ccco2)ccc1OCc1ccccc1
InChIKey: YFPGFGQWWLYWNO-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 323.39, ALogP 4.16, HBA 4, HBD 1, PSA 43.63, QED 0.68
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(C)cc2)C(=O)N1Cc1ccccn1
InChIKey: QNBVHUVYRYPMAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.42, ALogP 2.25, HBA 4, HBD 1, PSA 82.61, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1
InChIKey: DXDSVGUXUANIKU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.34, ALogP 3.72, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC1(C)Cc2cccc(C(=O)Nc3ccncc3)c2O1
InChIKey: KLQXWCKMMSVBEF-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 268.32, ALogP 3.05, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIKey: IQEIZYLCUWZTPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.57, ALogP 2.04, HBA 7, HBD 4, PSA 143.06, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3cccnc3)c2)cc1
InChIKey: CXWALDKSQWRZAC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.46, ALogP 2.82, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl
InChIKey: NMWNNVAECBLGFO-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 306.54, ALogP 3.86, HBA 4, HBD 2, PSA 67.2, QED 0.64
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccccn1
InChIKey: ZHRQYCANWCGOLM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.32, ALogP 2.1, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): COc1ccc(C(C)NC(=O)Cc2ccc(Br)cc2)cc1
InChIKey: OQRQYVPXGWFUTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.24, ALogP 3.88, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1ccccc1CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1
InChIKey: BAIZBMGYRPMCGW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 449.6, ALogP 2.42, HBA 5, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): Cn1sc(NC(=O)c2ccc(Cl)cc2)nc1=O
InChIKey: FXTKGKYCIMVYSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.71, ALogP 1.75, HBA 5, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)c(F)c1
InChIKey: UFGSIPKXJQBGHY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 183.4 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.49, ALogP 1.25, HBA 6, HBD 1, PSA 110.01, QED 0.69
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1
InChIKey: UOVSRZUAARJBLH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 16128 nM (pChEMBL 4.789999961853027)
Descriptors: MW 369.47, ALogP 3.98, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): COc1ccc(C(CNC(=O)COc2c(C)cc(C)cc2C)N2CCOCC2)cc1
InChIKey: TXRHPRCQSVWDGV-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.53, ALogP 3.19, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1cccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIKey: PONLZDHGKCFQEC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.96, ALogP 3.02, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): O=Cc1ccc(-c2cc(Cl)ccc2Cl)[nH]1
InChIKey: BCSVHNLLOKEWCD-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 240.09, ALogP 3.8, HBA 1, HBD 1, PSA 32.86, QED 0.8
Compound (SMILES): CCc1ccc(OCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIKey: LKPOBHQMUOURDX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.4, ALogP 1.27, HBA 4, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccccc2)nc2ccccc2c1=O
InChIKey: NLLMAGIYSZMOGR-FOCLMDBBSA-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 354.41, ALogP 4.56, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1
InChIKey: LSZQUPRZSNNOKU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.6, ALogP 5.33, HBA 5, HBD 0, PSA 46.09, QED 0.42
Compound (SMILES): C[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1C(=O)C2CCCCC2C1=O
InChIKey: VDCJZLSXVUKCOD-OOHWJJMZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 542.01, ALogP 1.41, HBA 8, HBD 1, PSA 139.39, QED 0.4
Compound (SMILES): CC(=O)c1ccc(N(C)C)c2c(N(C)C)cccc12
InChIKey: HFWWAGBASRAYLW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.35, ALogP 3.17, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(NC(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)no1
InChIKey: BEPQPIAVCRTXFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.73, ALogP 3.47, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCCCC1
InChIKey: STSJKWQIAZBLQC-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 381.32, ALogP 2.19, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LPJKSSVBFDUNGT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.84, ALogP 3.59, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: LDGHQEFBZAWFLU-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 436.82, ALogP 5.33, HBA 3, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(CCc4ccccc4)c3n2)c1
InChIKey: QYTHPTNFHVSQOA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.44, ALogP 3.49, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): O=S1(=O)c2ccccc2N(Cc2ccc(Cl)cc2F)c2ccccc21
InChIKey: JTSLXNXALUZZHT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.84, ALogP 4.96, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1.Cl
InChIKey: UWIYUJNUHHHEDO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.39, ALogP 4.1, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccccn3)C2)c(C)n(C)c1C
InChIKey: RSHWEPCFPFPCQK-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 448.55, ALogP 2.25, HBA 7, HBD 1, PSA 110.6, QED 0.68
Compound (SMILES): CC(C)N1CCC(N2CCN(CCCc3ccccc3)CC2CCO)CC1
InChIKey: OFYYMUOTCCXAHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.58, ALogP 2.86, HBA 4, HBD 1, PSA 29.95, QED 0.76
Compound (SMILES): Cc1cc2nnc(SCCCCN3C(=O)c4ccccc4C3=O)n2c2ccccc12
InChIKey: PCLWQFCXGGOVAH-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 416.51, ALogP 4.36, HBA 6, HBD 0, PSA 67.57, QED 0.27
Compound (SMILES): N#Cc1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCC2
InChIKey: MNFBFYCNFYHEIL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.46, ALogP 0.89, HBA 6, HBD 2, PSA 94.46, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2cccs2)cc1
InChIKey: UFOCXXQHLJAYQA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.52, ALogP 0.54, HBA 7, HBD 2, PSA 114.04, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)NC2=NCCS2)nnc1C(C)NC(=O)c1ccc(Cl)cc1
InChIKey: FPFSBRUFBNTUNB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.99, ALogP 2.75, HBA 8, HBD 2, PSA 101.27, QED 0.63
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIKey: IHZLUOLCUHWLNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.34, ALogP 3.17, HBA 3, HBD 2, PSA 71.19, QED 0.8
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: NTXSOQIJJIEZKK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.31, ALogP 2.44, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)C[S+]([O-])C3)cc1
InChIKey: HXBGQXWIZZFVDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.47, ALogP 2.59, HBA 5, HBD 1, PSA 79.21, QED 0.85
Compound (SMILES): Cc1cccc(NC2=C(C#N)C(=O)NC3(CCCC3)S2)c1
InChIKey: PZKAUBRBLGYPFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.4, ALogP 3.28, HBA 4, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)CCO2
InChIKey: XNWAMFICMGJADL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 243.26, ALogP 2.14, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CCOc1ccccc1C1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(CCCO)nn21
InChIKey: YWMBACIDQVRYSD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.54, ALogP 3.54, HBA 8, HBD 3, PSA 110.53, QED 0.45
Compound (SMILES): CCN(CC)C(=O)C(C)N(C#N)c1nc(SC)nc(N(C)C)n1
InChIKey: AGZHAIUEUKCONM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.45, ALogP 1.2, HBA 8, HBD 0, PSA 89.25, QED 0.42
Compound (SMILES): Cc1ccc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2c1
InChIKey: WPIGBOLUNIDXJE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 80047 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.42, ALogP 2.41, HBA 5, HBD 2, PSA 91.4, QED 0.82
Compound (SMILES): Nc1c(N2CCN(c3ccccc3)CC2)c2ccccc2oc1=O
InChIKey: JMMKNFSLHJYTGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.38, ALogP 2.7, HBA 5, HBD 1, PSA 62.71, QED 0.74
Compound (SMILES): CN1C(=O)NC(c2ccccc2)C2=C1CN(c1cccc(C(F)(F)F)c1)C2=O
InChIKey: BYLQCONKPQTAJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.36, ALogP 3.7, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=c1cc(COc2ccc(Cl)c(Cl)c2)nc2sccn12
InChIKey: TYLSZLXVFNYRDQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.19, ALogP 3.64, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1cccnc1
InChIKey: GBEBTCLRCBUQQR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 1.77, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl
InChIKey: FRIRJPRZQAIJHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.86, ALogP 3.47, HBA 7, HBD 1, PSA 107.46, QED 0.45
Compound (SMILES): CC(=O)OC[C@@]1(O)C[C@]23CCC4c5ccoc5CC[C@@]4(C)C2CCC1C3
InChIKey: PTGGVIKFNQSFBY-MAGLWPRZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.48, ALogP 4.21, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): CCNc1nc(Oc2ccc(C#N)cc2)cc(C(F)(F)F)n1
InChIKey: YEFOULXTEPDXIX-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 308.26, ALogP 3.59, HBA 5, HBD 1, PSA 70.83, QED 0.93
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIKey: MDIXUDJWURYUAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.54, ALogP 4.1, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): Cc1noc(C)c1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIKey: JDBHIPYXPCQKGF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.45, ALogP 3.57, HBA 4, HBD 1, PSA 75.44, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)cc3OC)CC2)cc1.O=C(O)C(=O)O
InChIKey: OXXDYLGDVBXCNE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 436.53, ALogP 2.23, HBA 7, HBD 0, PSA 77.54, QED 0.63
Compound (SMILES): Cc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIKey: OYHYDMXIXAUTHB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.42, ALogP 3.76, HBA 5, HBD 1, PSA 42.74, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1ccc(Cl)cc1)c1ccco1
InChIKey: NVWRSONUERMFNV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.79, ALogP 4.12, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): CCOC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIKey: BLJMNENXOOXVGK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.31, ALogP 1.97, HBA 5, HBD 2, PSA 94.09, QED 0.8
Compound (SMILES): COc1cccc(N2CCN(Cc3nnnn3C3CCCCC3)CC2)c1
InChIKey: LBPQZXZDKATZAP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 5121 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.47, ALogP 2.51, HBA 7, HBD 0, PSA 59.31, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccccc2)nc1N
InChIKey: PMPWPSTVTPCAGQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1
InChIKey: ABKALOKFFVPLKI-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 398.87, ALogP 2.38, HBA 6, HBD 1, PSA 105.4, QED 0.85
Compound (SMILES): CCOC(=O)CSc1nsc(SCC(=O)OCC)c1C#N
InChIKey: UBZJVVBKPRCRAD-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 346.46, ALogP 2.33, HBA 9, HBD 0, PSA 89.28, QED 0.52
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: ATJHEXVXBRTDMC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 293.39, ALogP 1.75, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: FQUXGTRQWSCZGS-AQTBWJFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.58, ALogP 3.65, HBA 6, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc2ccccc12
InChIKey: MHARIWOXVIMPST-SSZFMOIBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.49, ALogP 4.24, HBA 6, HBD 2, PSA 101.05, QED 0.34
Compound (SMILES): CC(C)=NOCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O
InChIKey: IVRDRSNUZVAUSJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.4, ALogP 2.46, HBA 7, HBD 1, PSA 94.81, QED 0.5
Compound (SMILES): COc1cccc(C2NC(S)=NC3=C2CCc2ccccc23)c1
InChIKey: RORQBSIANNPTQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.43, ALogP 3.98, HBA 3, HBD 2, PSA 33.62, QED 0.82
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccccc2)sc1N
InChIKey: CRLHQUMKMCJTHC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.43, ALogP 3.56, HBA 6, HBD 2, PSA 56.73, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(F)cc1)C2
InChIKey: PPOYPNYEZKRGHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.34, ALogP 3.55, HBA 3, HBD 1, PSA 59.16, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cc(-c2ccccc2)on1
InChIKey: OGXWTYKUBSJSHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.76, ALogP 4.74, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)c1
InChIKey: MZCFTOKJKCQMHP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 406.48, ALogP 3.4, HBA 5, HBD 1, PSA 69.56, QED 0.55
Compound (SMILES): CC(C)CCNC(=O)C(c1ccco1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: ZREDUMIGCIMKFT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.54, ALogP 2.94, HBA 7, HBD 1, PSA 102.49, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccccc2)n1
InChIKey: IJAMBXTZXRKPNS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.8, ALogP 4.52, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: NWZJEZPVYHKSJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.51, ALogP 5.03, HBA 5, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): Cc1n[nH]c(O)c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: AHRZCKBBODFMPF-CYBMUJFWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.27, ALogP 2.13, HBA 6, HBD 2, PSA 139.63, QED 0.65
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCOC
InChIKey: YOXQVBRKMNWJCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.44, ALogP 2.7, HBA 6, HBD 0, PSA 72.91, QED 0.49
Compound (SMILES): CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(OCC)cc3)c(=O)c2c1C
InChIKey: YRKCKEFEHYHIKA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.47, ALogP 2.98, HBA 8, HBD 1, PSA 99.52, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1C
InChIKey: NRTSHOPAYARHOO-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 393.42, ALogP 1.76, HBA 7, HBD 3, PSA 140.58, QED 0.61
Compound (SMILES): COCCN(Cc1cc2ccc(C)cc2nc1O)S(=O)(=O)c1ccccc1
InChIKey: CCGLLKFSOINILC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 386.47, ALogP 3.09, HBA 5, HBD 1, PSA 79.73, QED 0.67
Compound (SMILES): CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: XSSYWYOQJHECEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.61, ALogP 5.2, HBA 7, HBD 1, PSA 83.01, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1
InChIKey: JXYJRRVQDGNNRD-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.53, ALogP 3.38, HBA 6, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): O=C(NNC(=S)NCc1ccco1)c1ccccc1Br
InChIKey: VTMNYPKNFAEEII-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.23, ALogP 2.35, HBA 3, HBD 3, PSA 66.3, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)N3CCCCC3C)n2)cc1
InChIKey: SPTJWPLSSBDADA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.41, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): Cc1nc(C)c(/C(O)=C/c2nc3ccccc3oc2=O)s1
InChIKey: USDOEGQDKZRSEB-GHXNOFRVSA-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 300.34, ALogP 3.32, HBA 6, HBD 1, PSA 76.22, QED 0.73
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChIKey: WNIDXAKKFOKNEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.36, ALogP 1.22, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(N)n1.Cl
InChIKey: POFMOEDFOLSLNJ-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 269.35, ALogP 1.69, HBA 5, HBD 1, PSA 58.28, QED 0.9
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIKey: OWUZIPRWLKWLFK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.45, ALogP 2.67, HBA 6, HBD 1, PSA 105.02, QED 0.55
Compound (SMILES): Nc1ncnc(Nc2ccccn2)c1[N+](=O)[O-]
InChIKey: JRSCVGBMKGFJEP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.2, ALogP 1.11, HBA 7, HBD 2, PSA 119.86, QED 0.6
Compound (SMILES): CCOc1ccccc1N(C)C(=O)Cn1ncc2c3cc(C)ccc3nc-2c1O
InChIKey: KRUVMRYLTRCTBI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.44, ALogP 3.61, HBA 6, HBD 1, PSA 80.48, QED 0.56
Compound (SMILES): COc1ccc(-c2coc3c2c(C)cc2oc(=O)c(C)c(C)c23)cc1
InChIKey: DWLBKQALCXMWBH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.37, ALogP 5.14, HBA 4, HBD 0, PSA 52.58, QED 0.48
Compound (SMILES): CCOc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OC.Cl
InChIKey: PNYISJCLVGNXHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.87, ALogP 4.56, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): Fc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C5CCCCC5)CC4)s3)CC2)cc1
InChIKey: ZYJAQZPOSLBTPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 509.7, ALogP 4.24, HBA 8, HBD 0, PSA 43.67, QED 0.5