lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: UUOLMOVLAHXKAE-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 438.55, ALogP 3.64, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NC(=O)NC2CCN(CC(=O)Nc3cccc(Cl)c3C)CC2)c1
InChIKey: ZENIPVBFTBRPGR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.96, ALogP 4.49, HBA 3, HBD 3, PSA 73.47, QED 0.66
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIKey: IUCVJYPPOXFQDA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.6, ALogP 3.53, HBA 7, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: SIEXZMRFCKWFDN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.46, ALogP 3.8, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): Cc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1
InChIKey: PFXNKVVENGEJRO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.44, ALogP 3.61, HBA 4, HBD 0, PSA 77.9, QED 0.51
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C3CCCCC3)nc2s1
InChIKey: RHQMCJSLQLKVTF-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 454.55, ALogP 3.98, HBA 8, HBD 1, PSA 102.66, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(-c2cccc(Cl)c2)on1
InChIKey: LBGHTSOBJHEZHI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.78, ALogP 4.27, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)nnn1Cc1ccccc1
InChIKey: HVGNANWINKAHGE-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 297.32, ALogP 1.43, HBA 6, HBD 2, PSA 98.97, QED 0.74
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCC(=O)c1ccccc1
InChIKey: TYTVRBBXYXTJAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.89, ALogP 3.79, HBA 5, HBD 2, PSA 84.23, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3ccccc3n2)cc1OC
InChIKey: QWGZNLIRQBZYRZ-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 322.36, ALogP 3.18, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): O=C(NCCOCCn1c(=O)oc2ccccc21)Nc1ccc(F)cc1
InChIKey: ZLLCNPVCGOVPDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.36, ALogP 2.57, HBA 5, HBD 2, PSA 85.5, QED 0.64
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cccnc1Cl
InChIKey: FFFCJKDDAHBDHA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.86, ALogP 2.76, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): Cc1nnsc1NC(=O)OCc1ccccc1Cl
InChIKey: AHDPNZRCERFBEC-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 283.74, ALogP 3.25, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: IGJYEDPNZHQMRR-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 383.78, ALogP 2.47, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): Cc1c(C)n(CCc2ccccc2)c2ncnc(NCCCN(C)C)c12
InChIKey: RHMNEXKZSZPUMG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.5, ALogP 3.65, HBA 5, HBD 1, PSA 45.98, QED 0.63
Compound (SMILES): CC(=O)CSc1nnc(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)n1C
InChIKey: VGBZUYKSECKICY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.45, ALogP 3.15, HBA 7, HBD 0, PSA 68.09, QED 0.7
Compound (SMILES): CCCCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: UEYRMGJVMHCXCC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.48, ALogP 4.47, HBA 4, HBD 2, PSA 68.06, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(C3CCCCC3)n2)cc1
InChIKey: JCBIAXCBYPBXPI-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 242.32, ALogP 4.09, HBA 3, HBD 0, PSA 38.92, QED 0.8
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(O)nc2c1
InChIKey: BMJJMHCJRQWGDQ-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 436.49, ALogP 2.73, HBA 8, HBD 2, PSA 100.19, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(NS(=O)(=O)c3ccc(F)cc3)c2c1
InChIKey: MTFSEVZMWZEDHV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.35, ALogP 2.81, HBA 4, HBD 3, PSA 108.49, QED 0.65
Compound (SMILES): CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1
InChIKey: IUMXMQSPIMHHAM-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 457.53, ALogP 3.33, HBA 7, HBD 1, PSA 108.21, QED 0.54
Compound (SMILES): Cc1ccc(CC(=O)CCc2ccccc2)cc1
InChIKey: CWVFJKUWJXMJOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.33, ALogP 3.74, HBA 1, HBD 0, PSA 17.07, QED 0.78
Compound (SMILES): Cc1nn(C(=O)c2cccc(F)c2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIKey: GWRKRMFTEODOPU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.46, ALogP 2.89, HBA 5, HBD 0, PSA 72.27, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1
InChIKey: ZRHJYFDMPHRWJJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.52, ALogP 2.53, HBA 7, HBD 3, PSA 126.21, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)C(=O)CC(C)(C)C2
InChIKey: BHVVAZOKOPLDSH-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 367.45, ALogP 4.4, HBA 5, HBD 0, PSA 65.49, QED 0.75
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)n1
InChIKey: IPYYMHMKTVDVFM-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 427.56, ALogP 3.84, HBA 8, HBD 0, PSA 85.01, QED 0.43
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2cccc(C(=O)O)c2)c2c3c(sc2n1)CCCC3
InChIKey: IKYHHFOKKCORCM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.58, ALogP 5.12, HBA 6, HBD 2, PSA 92.18, QED 0.41
Compound (SMILES): CCC(CC)NC(=O)/C=C/c1ccccc1Cl
InChIKey: HZCADUPMUKWSCR-MDZDMXLPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.76, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): FC(F)=C(F)CCSc1nc[nH]n1
InChIKey: HZBHPWHOQYUZHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 209.2, ALogP 2.36, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccccc2)on1
InChIKey: LCLKBKFMRJMPKW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.3, ALogP 2.25, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: RPHAHMAUJXHLFO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.4, ALogP 2.16, HBA 8, HBD 1, PSA 120.62, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c(OC)c1
InChIKey: IKTPHXRZJHPYQK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 1.31, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2cc(C)ccn2c1Cl
InChIKey: OKKHYILYZVSRRY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.7, ALogP 2.47, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: JPIBQLHASLBGPT-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 396.49, ALogP 2.96, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccccc2)=N[C@H]1c1ccccc1
InChIKey: WELLNFPFJGPCRA-VWLOTQADSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.53, ALogP 4.84, HBA 5, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)c2cccc(C)c2)c1
InChIKey: CGXDIDXEMHMPIX-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 210.28, ALogP 3.53, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)sc2c1
InChIKey: NOQIVZFOZVEBMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 474.57, ALogP 4.8, HBA 7, HBD 1, PSA 93.95, QED 0.39
Compound (SMILES): NC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCC2
InChIKey: MAVGXAKPWNROPG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.45, ALogP 2.72, HBA 4, HBD 3, PSA 109.49, QED 0.56
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc3c(c1)OCCO3)C2=O
InChIKey: RHTZPVSOWAPGDO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.41, ALogP 1.9, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: JSGFRUVJRRSREW-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 446.53, ALogP 2.97, HBA 6, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): CCCN1C(=O)c2ccc(C(=O)Nc3cc(C)ccc3O)cc2C1=O
InChIKey: XZBLDKMHENSBIN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.36, ALogP 2.96, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2c(C)oc3ncnc(N4CCCCC4)c23)CC1
InChIKey: CSKWRJLQWDZBCB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 461.61, ALogP 4.47, HBA 6, HBD 1, PSA 74.5, QED 0.58
Compound (SMILES): COc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)cc1OC
InChIKey: XYVYUGJGLCIIKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.43, ALogP 3.56, HBA 7, HBD 0, PSA 58.28, QED 0.55
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: AUIDSNCYVYSACM-RMKNXTFCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.54, ALogP 3.75, HBA 5, HBD 2, PSA 77.67, QED 0.5
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIKey: DKTYVDWEFOFIPI-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.44, ALogP 4.24, HBA 6, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Oc2cc(O)nc3ccccc23)cc1
InChIKey: MVFKZBZWJVZPHU-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 372.4, ALogP 2.41, HBA 6, HBD 1, PSA 96.8, QED 0.71
Compound (SMILES): CCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: SCMKZIYXWYRZEP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 365.39, ALogP 3.82, HBA 5, HBD 1, PSA 96.57, QED 0.55
Compound (SMILES): CC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: NNZITHGHYHQLAI-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 298.26, ALogP 3.08, HBA 7, HBD 1, PSA 111.16, QED 0.45
Compound (SMILES): c1ccc(CSc2ccc(-c3cccs3)nn2)cc1
InChIKey: ALXJYDIYDDOWBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.41, ALogP 4.5, HBA 4, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(N)ccc1N1CCCCC1
InChIKey: RJRZUYFYPOHOCB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 3.82, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1
InChIKey: COXKBBHKKZRRRM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 248.24, ALogP 1.06, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1
InChIKey: QJRBDMJZICRUQL-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 424.86, ALogP 1.66, HBA 6, HBD 2, PSA 118.64, QED 0.65
Compound (SMILES): COC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: APSVSSUNSQDMHX-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.31, ALogP 2.89, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1
InChIKey: KMOAUCDEFVTELT-LEWJYISDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 508.32, ALogP 3.44, HBA 8, HBD 1, PSA 109.39, QED 0.57
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: SJNMIOGQBIWUEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.28, ALogP 3.96, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COc1cccc(C2CC(c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)c1
InChIKey: SSOOJTXYAKGYSR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.27, ALogP 4.32, HBA 6, HBD 2, PSA 77.99, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3nc(C)ccc3c2=O)cc1
InChIKey: VFOAQYFXPYHRPW-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 455.51, ALogP 4.2, HBA 6, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): COc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2C(C)C)cc1
InChIKey: IACQADMULBBNMB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 5.44, HBA 7, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): CCOc1ccc(Nc2nc3ccccc3c(=O)s2)cc1
InChIKey: VWAAQFHFTMNBBL-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 298.37, ALogP 3.8, HBA 5, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIKey: HXQNIXSQOFTYER-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.41, ALogP 4.59, HBA 5, HBD 2, PSA 72.09, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: SHIPWNKUAXXYKK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.37, ALogP 3.22, HBA 4, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): COc1ccc(CCN(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)N3C)cc1OC.Cl
InChIKey: NLAPAZGJDRYEAC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.52, ALogP 4.28, HBA 4, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1
InChIKey: UMZGBZDPVCYYKM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  99090 nM (pChEMBL 4.004000186920166)
Descriptors: MW 499.68, ALogP 3.75, HBA 5, HBD 1, PSA 81.16, QED 0.69
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: FJZNKDIAVXUYDI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.2, ALogP 5.06, HBA 4, HBD 1, PSA 68.54, QED 0.51
Compound (SMILES): C=CCNc1nc(Cl)nc(NCc2ccco2)n1
InChIKey: PKPQGTBCCVGFAM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 265.7, ALogP 2.33, HBA 6, HBD 2, PSA 75.87, QED 0.78
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1
InChIKey: RMADRUATHQHFPU-NTEUORMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 2.68, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: YJEVKZGAQCUGIV-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 327.45, ALogP 3.9, HBA 3, HBD 3, PSA 45.32, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1C
InChIKey: LAHBFUBJLCKTSV-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 276.36, ALogP 2.24, HBA 4, HBD 2, PSA 50.69, QED 0.66
Compound (SMILES): COc1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1
InChIKey: CARDGYYZECRWKH-MNDPQUGUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.52, ALogP 2.24, HBA 9, HBD 2, PSA 154.84, QED 0.28
Compound (SMILES): COCCN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: BEPXBVBGRZKYNI-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 217.34, ALogP 0.17, HBA 3, HBD 1, PSA 28.07, QED 0.32
Compound (SMILES): CC(C)COC(=O)CNc1nnc(S)nc1O
InChIKey: IMGMOWNEBKLRAY-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 258.3, ALogP 0.48, HBA 8, HBD 3, PSA 97.23, QED 0.52
Compound (SMILES): O=C(O)c1ccccc1-n1c2ccccc2c2ccccc21
InChIKey: ADKWBMCELSRNFK-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 287.32, ALogP 4.48, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)NCC1CCCO1
InChIKey: YNYDXJIMRIBXMN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 505.57, ALogP 1.79, HBA 7, HBD 1, PSA 105.25, QED 0.55
Compound (SMILES): O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1Cl
InChIKey: XMHXDMXSCXADJB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.23, ALogP 3.24, HBA 3, HBD 1, PSA 58.53, QED 0.91
Compound (SMILES): O=C(COC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: VTEGMTYLKZOVGZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.15, ALogP 3.49, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: KIXCLOXRBQEGGX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.35, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)c1sc2nccc(OC)c2c1N=CNOC
InChIKey: PTXRPAONGAJEGY-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 309.35, ALogP 2.29, HBA 7, HBD 1, PSA 82.04, QED 0.38
Compound (SMILES): N=C(N)NCCNOS(=O)c1cccc2cnccc12
InChIKey: YFKBCWUDSXVTIF-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 0.26, HBA 5, HBD 4, PSA 113.12, QED 0.26
Compound (SMILES): CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NCCc1c[nH]c3ccccc13)C2=O
InChIKey: PJFOYKGGNUSIBH-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 410.52, ALogP 2.96, HBA 3, HBD 3, PSA 94.3, QED 0.66
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1
InChIKey: JCSDDECVMLJQTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.56, ALogP 4.32, HBA 6, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YGBMWNHTQVMKMU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.21, ALogP 3.41, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): NC[C@](O)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIKey: WBSMZVIMANOCNX-VIFPVBQESA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 265.72, ALogP 0.37, HBA 4, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: SNNXUTQAGPMFOQ-CVEARBPZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.47, ALogP 2.76, HBA 5, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): COc1ccc(C2Sc3nncn3N2Cc2ccc(C#N)cc2)cc1
InChIKey: FTDGQBYBKVZDRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.1, HBA 7, HBD 0, PSA 66.97, QED 0.72
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1
InChIKey: UJSWWBLVJAQCTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.5, ALogP 1.28, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1
InChIKey: CRZMYNJXRJKOSZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.46, ALogP 2.57, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): Cc1nn(C)cc1CNC(=O)c1cccc(Cl)c1
InChIKey: FNUUDAAUCNUSRB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.73, ALogP 2.31, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1ncc(-c2ccc(F)cc2)n1C
InChIKey: SCAWTQXZQYFPQG-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F
InChIKey: XJUMSEONBAMVST-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.5, ALogP 5.32, HBA 3, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): Cc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1
InChIKey: NATHZAUAVBEFNC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.33, ALogP 2.51, HBA 3, HBD 1, PSA 49.54, QED 0.61