lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(SCC(=O)N3CC(=O)Nc4ccccc43)ncnc2s1
InChIKey: GNXRSCQDXLGGAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.49, ALogP 3.33, HBA 6, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: UVIFVTUCLYJQDF-CVRMKDPGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 548.71, ALogP 7.31, HBA 3, HBD 2, PSA 75.27, QED 0.21
Compound (SMILES): CCOc1ccc(Nc2ncnc3c2nc2n3CCCCC2)cc1
InChIKey: DOWAYICWXJYROY-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 323.4, ALogP 3.7, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3ccccc3o2)cc1OC
InChIKey: HYCRWUUTZYJDRT-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 372.45, ALogP 3.3, HBA 6, HBD 1, PSA 73.59, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N(CCCO)Cc1cc2c(C)ccc(C)c2nc1O
InChIKey: AWYYDNCWTFUSNE-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 458.54, ALogP 2.92, HBA 7, HBD 2, PSA 117.03, QED 0.5
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.[Na+].[Na+]
InChIKey: FDRNWTJTHBSPMW-PHCXSBOASA-L
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1CS(=O)(=O)C2
InChIKey: LQIFXSUXBPJZHM-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 363.39, ALogP 1.92, HBA 7, HBD 0, PSA 91.67, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2c(C)oc3ncn(C)c(=O)c23)c1
InChIKey: OXWIUOXOPNYCTK-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 371.39, ALogP 1.82, HBA 7, HBD 1, PSA 95.59, QED 0.71
Compound (SMILES): OCCN(Cc1ccccc1)Cc1cccc(Cl)c1Cl
InChIKey: GZAFKZHCOMPHFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.22, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc(N(C)C(C)=O)cc1
InChIKey: WEFGNFJOUYOQLP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.79, ALogP 3.58, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCOCC3)c2)cc1
InChIKey: VNFGYBJTDUIURK-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 359.45, ALogP 2.44, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): CCOCC(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: FIZKBZNJTMNVIS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.37, ALogP 2.56, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1C(=O)C1CCC1
InChIKey: QOTGOWLJPDRJAD-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 384.5, ALogP 3.24, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CC1CCN(CCCn2c(SCC(=O)Nc3ccccc3Cl)nc3ccccc3c2=O)CC1
InChIKey: KIQMPLDUQLNUGR-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 485.05, ALogP 4.9, HBA 6, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): Cn1cc(C(=O)N2CCc3ccccc3C2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: OWOWYPMMAGXIPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.58, ALogP 2.91, HBA 5, HBD 0, PSA 79.69, QED 0.6
Compound (SMILES): Cc1c(C2C(C#N)=C(N)N(c3ccccc3C#N)C3=C2C(=O)CCC3)cnn1C
InChIKey: ZCFLXRQEYCOUSV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.44, ALogP 2.9, HBA 7, HBD 1, PSA 111.73, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1F
InChIKey: SRTLDCSYBMMXFW-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 414.86, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2F)cc1NN1CCCCC1
InChIKey: FWSWWUHZNQEEIL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.34, ALogP 4.25, HBA 7, HBD 1, PSA 110.78, QED 0.59
Compound (SMILES): c1cncc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: YHUFXEVRZITVCX-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 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCc1cccc(Cl)c1
InChIKey: GHFGMNYQDOZADJ-DHZHZOJOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.91, ALogP 3.74, HBA 4, HBD 2, PSA 88.41, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIKey: GFXISCVRDLGQPG-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 324.3, ALogP 2.49, HBA 3, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): CNc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1
InChIKey: AHEBIJNECBRXCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.74, ALogP 3.01, HBA 6, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): O=C1CC(SC2=NCCS2)C(=O)N1c1ccc(Cl)cc1
InChIKey: YCBUCEAHVPSHKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.83, ALogP 2.81, HBA 5, HBD 0, PSA 49.74, QED 0.78
Compound (SMILES): O=C(CSc1nc(O)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCCO2
InChIKey: CQYRXQRBCSEHMF-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 387.34, ALogP 2.7, HBA 7, HBD 2, PSA 93.57, QED 0.62
Compound (SMILES): Cc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1.Cl
InChIKey: IWQXRECLNDXVPD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.36, ALogP 3.38, HBA 6, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(CNc2ncnc3c2ncn3[C@@H]2CCCCO2)c1
InChIKey: HWSODBLPHNBIID-AWEZNQCLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.82, ALogP 3.7, HBA 8, HBD 1, PSA 108, QED 0.52
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: JRWGPSOTOGRNFI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.44, ALogP 2.02, HBA 7, HBD 0, PSA 85.91, QED 0.52
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: KNKBJTOEYFUVNR-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.77, ALogP 3.44, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Sc1nnc(-c2cccnc2)n1-c1ccccc1
InChIKey: MXPQWTUKCULYHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.32, ALogP 2.62, HBA 5, HBD 1, PSA 43.6, QED 0.71
Compound (SMILES): N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1c(Cl)cccc1Cl
InChIKey: WGHQQXSBQFWGEQ-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 416.33, ALogP 5.21, HBA 4, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: YZYXWVHNMVXFEJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 368.46, ALogP 2.14, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): COc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: ORXVESIKPBYBMC-NTUHNPAUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.42, ALogP 4.29, HBA 6, HBD 0, PSA 62.58, QED 0.51
Compound (SMILES): Cc1nc(NCCc2ccccc2)sc1C(=O)O
InChIKey: ZQAAQDNDAUTZRE-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 262.33, ALogP 2.8, HBA 4, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(C(=O)OCC)c1C
InChIKey: JNIQLYOWFPWJLM-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 625.42, ALogP 6.15, HBA 9, HBD 1, PSA 111.89, QED 0.25
Compound (SMILES): CNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: ILNMDLROHQLWIV-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 278.36, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JMBDVVUBXKXCIU-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 227.35, ALogP 3.74, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): COc1ccc(-c2cn3ccc(C)cc3n2)cc1
InChIKey: MJFVSLMOLHCTOE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 238.29, ALogP 3.32, HBA 3, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)C2CCC2)s1
InChIKey: GRUOPFSBBIKLCR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.37, ALogP 2.71, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2ccccc2c1=O
InChIKey: VXIBNEBECUPBDO-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 389.43, ALogP 3.1, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): COc1cc2[nH]c(C(=O)Nc3ccc4c(c3)OCCO4)cc2c(OC)c1OC
InChIKey: PTMAHFKMSJKOIL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.39, ALogP 3.22, HBA 6, HBD 2, PSA 91.04, QED 0.7
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1
InChIKey: HKIXRKBFDXQKNY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 411.29, ALogP 6.62, HBA 3, HBD 1, PSA 55.13, QED 0.41
Compound (SMILES): Cn1nc(-c2ccc(C(=O)NCC3CCCO3)cc2)c2ccccc2c1=O
InChIKey: IXGAAIMIQGJJAI-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.42, ALogP 2.51, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): O=C(Cc1nnc(O)c2ccccc12)OCc1c(Cl)cccc1Cl
InChIKey: WGKXQPOQQCWYHH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.2, ALogP 3.93, HBA 5, HBD 1, PSA 72.31, QED 0.71
Compound (SMILES): CCOc1ccc(Cn2c(=O)sc3ccccc32)cc1
InChIKey: WYARCHRXYWNBGK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.37, ALogP 3.51, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): Cc1cc(OCC(O)CN2CCCC2)cc(C)c1Cl.Cl
InChIKey: XYBPUFRIPGIZPV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 283.8, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)CC)c1-c1ccccc1
InChIKey: CDZSUJQRRHVZTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.32, ALogP 2.36, HBA 6, HBD 1, PSA 87.21, QED 0.87
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1
InChIKey: IRFIEDFDGHQUJP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.37, ALogP 0.52, HBA 5, HBD 1, PSA 92.94, QED 0.81
Compound (SMILES): CCOc1cc(C(=O)Nc2ccncc2)cc(OCC)c1OCC
InChIKey: GXIMCHSTAALXFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.38, ALogP 3.53, HBA 5, HBD 1, PSA 69.68, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Oc2ccc3oc(=O)sc3c2)cc1
InChIKey: LMGTUKMBKKPTGE-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 302.31, ALogP 3.08, HBA 6, HBD 0, PSA 65.74, QED 0.55
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCCO2
InChIKey: LFKQTLKKQVAJOF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.37, ALogP 2.47, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)CC1
InChIKey: AMIIAFMBQVUJJN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 435.48, ALogP 1.21, HBA 8, HBD 0, PSA 89.67, QED 0.61
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1cccc(O)c1
InChIKey: QZGUUQDJYIHSRC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.2, ALogP 1.83, HBA 6, HBD 1, PSA 90.42, QED 0.65
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1ccccc1
InChIKey: UNIWLJNJIDVYMK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.57, ALogP 4.81, HBA 5, HBD 1, PSA 74.13, QED 0.52
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1)C(C)C
InChIKey: QEQTXRCGXVDXDG-KRWDZBQOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.51, ALogP 1.42, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): Oc1ccc2ccccc2c1Br
InChIKey: FQJZPYXGPYJJIH-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 223.07, ALogP 3.31, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): C=CCn1c(CCC(=O)O)ccc1-c1ccccc1
InChIKey: OAUVLDKVNVYBAI-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 255.32, ALogP 3.36, HBA 2, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3cc(C)c(C)cc3C)s2)cc1
InChIKey: QMSSPFXBZRXLGO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.6, ALogP 4.57, HBA 5, HBD 1, PSA 68.29, QED 0.6
Compound (SMILES): COc1cc(C(C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc(OC)c1OC
InChIKey: FEOXQSTYUXHDBI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 557.63, ALogP 2.89, HBA 10, HBD 3, PSA 172.24, QED 0.32
Compound (SMILES): Cc1nn(CCC#N)c2nc(C(F)(F)F)nc(O)c12
InChIKey: MLKCQTXBHVVYMV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.2, ALogP 1.77, HBA 6, HBD 1, PSA 87.62, QED 0.9
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1Cl
InChIKey: NXCFDEABUNVVHZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 8294 nM (pChEMBL 5.079999923706055)
Descriptors: MW 403.87, ALogP 4.24, HBA 2, HBD 1, PSA 63.04, QED 0.4
Compound (SMILES): CSc1nc(Oc2ccc3ccccc3c2)c2ccccc2n1
InChIKey: BMDYGFPZFHNCRU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.4, ALogP 5.3, HBA 4, HBD 0, PSA 35.01, QED 0.38
Compound (SMILES): O=Cc1c(N2CCOCC2)nc2ccccn2c1=O
InChIKey: NWYVTRPHYSYEFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.26, ALogP 0.34, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)n2)cc1
InChIKey: HJTZJSLFWAIIOK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.5, ALogP 4.63, HBA 5, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): Cc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XFZZBBILBJGSKP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.56, ALogP 3.35, HBA 4, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1cccc(Br)c1
InChIKey: LAHRUNJIORHELV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.29, ALogP 3.97, HBA 5, HBD 1, PSA 79.98, QED 0.53
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1C
InChIKey: NNLFISDAWJEWSK-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 291.37, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccncc1
InChIKey: KMQARZNRIRWNGD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.4, ALogP 2.39, HBA 8, HBD 1, PSA 98.73, QED 0.69
Compound (SMILES): C=CCN=C(S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: TYSAOLYDEDWIBU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.49, ALogP 1.77, HBA 3, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: ICQNFTKUCDVHHJ-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 313.38, ALogP 0.8, HBA 4, HBD 1, PSA 78.95, QED 0.9
Compound (SMILES): COc1nn(-c2ccccc2)c(=O)c(Cl)c1Cl
InChIKey: DMXHASBZHCCQSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.1, ALogP 2.55, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: FPYOCDCVLMFZKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 2.93, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccc3)CC1)cn2C
InChIKey: PROMPYKHMOIQPZ-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 482.61, ALogP 2.53, HBA 6, HBD 0, PSA 82.93, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OISDIVFUZWLMMG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.38, ALogP 0.41, HBA 7, HBD 2, PSA 122.01, QED 0.42
Compound (SMILES): C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-FTUNRGFVSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCOC(=O)C(=O)C1(C(=O)OCC)Oc2cc(OC)cc(OC)c2C(=O)C1c1ccccc1
InChIKey: IPMRJRMWTMGXAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.45, ALogP 2.5, HBA 9, HBD 0, PSA 114.43, QED 0.34
Compound (SMILES): C=CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S
InChIKey: GAEPNTBTWQYNRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.51, ALogP 3.64, HBA 6, HBD 0, PSA 41.37, QED 0.46
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIKey: KIUGISHAFNWHJH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.52, ALogP 4.33, HBA 7, HBD 1, PSA 88.96, QED 0.51
Compound (SMILES): CC(C#N)CCC#N
InChIKey: FPPLREPCQJZDAQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 108.14, ALogP 1.45, HBA 2, HBD 0, PSA 47.58, QED 0.54
Compound (SMILES): CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: ONWXNHPOAGOMTG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.48, ALogP 3.57, HBA 5, HBD 1, PSA 104.22, QED 0.45
Compound (SMILES): CCn1ncc(CN2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c1C
InChIKey: DDAPFCDOCILUNS-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 385.47, ALogP 2.35, HBA 6, HBD 1, PSA 79.7, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: VEZLKKIDHZMOSG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.4, ALogP 3.6, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: DHJSUWMQASRWPV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.8, ALogP 2.14, HBA 6, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): O=C(N/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccco1
InChIKey: RLPWQRBWANQTMU-SFQUDFHCSA-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 363.8, ALogP 4.74, HBA 3, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): NNC(=O)Cn1c(-c2ccccc2)cc2ccccc21
InChIKey: KXBIDWBCDFFOMU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.32, ALogP 2.3, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): COc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C3CCCCC3)c(O)nc2c1
InChIKey: JWLTXKASOAYFAT-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 448.53, ALogP 4.24, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1ccc(Cl)cc1)oc1ccccc12
InChIKey: ZPSPETYQSWTWIV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.88, ALogP 5.98, HBA 4, HBD 1, PSA 51.47, QED 0.42
Compound (SMILES): CN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)N(C)C1=O
InChIKey: SUARZUOPOCWFDG-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 322.32, ALogP 1.6, HBA 5, HBD 0, PSA 86.41, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: UHOZYKDOJGCFCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.84, ALogP 2.72, HBA 4, HBD 2, PSA 95.16, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1.O=CO
InChIKey: PZXWFLSCCVGPAH-GEUPQXMHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 375.47, ALogP 0.19, HBA 5, HBD 3, PSA 103.43, QED 0.6