lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1
InChIKey: OCSRSXROLQRGLW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.49, ALogP 4.41, HBA 7, HBD 1, PSA 58, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)Oc1coc(CSc2ncccn2)cc1=O
InChIKey: WYHMCRVTEKEPHM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.39, ALogP 2.87, HBA 7, HBD 0, PSA 82.29, QED 0.38
Compound (SMILES): COc1ccc(OC)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3)CC2)c1
InChIKey: REICQRPQROQVNW-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.94, ALogP 4.39, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): Cc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: OXLURTNYIGOKJX-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 270.38, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3c(C)nn(CC)c3C)CC2CCO)cc1
InChIKey: NCKDKBCBGLUHQE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.57, ALogP 2.99, HBA 6, HBD 1, PSA 53.76, QED 0.7
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(F)cc2)cc1
InChIKey: AMKHNFFZBIGCEX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 562.64, ALogP 6.13, HBA 6, HBD 2, PSA 97.55, QED 0.27
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(Cl)cn2)s1
InChIKey: YWSAAZRHBSEFDM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.8, ALogP 2.63, HBA 6, HBD 1, PSA 67.77, QED 0.88
Compound (SMILES): Cn1cc(C(=O)Nc2ccccn2)c(=O)c2ccccc21
InChIKey: KUIWFFQEYYZVNU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.3, ALogP 2.19, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)c(C)o2)c1
InChIKey: SKTJVYWHOWWHIK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.97, ALogP 5.14, HBA 4, HBD 1, PSA 58.37, QED 0.58
Compound (SMILES): CCn1cnc2c(cnn2-c2ccccc2)c1=O
InChIKey: BZPKHSCJYMKYJZ-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 240.27, ALogP 1.6, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): Cc1cc(NC2C3CC4CC(C3)CC2C4)n2ncnc2n1
InChIKey: FFLKBKDGCRNGCQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.38, ALogP 2.67, HBA 5, HBD 1, PSA 55.11, QED 0.92
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIKey: XXKCDMKSNNHWFU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.36, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: LOPGINRZVURMPZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.5, ALogP 4.92, HBA 5, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CCc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(CC)c2)c1
InChIKey: CZNXXWHIHPDXBJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  11884 nM (pChEMBL 4.925000190734863)
Descriptors: MW 476.53, ALogP 4.54, HBA 5, HBD 3, PSA 113.96, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1ccccc1
InChIKey: OXYKUCGUWCMDHZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.37, ALogP 3.2, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)N3CCCC(C)C3)c2)c(C)c1[N+](=O)[O-]
InChIKey: ISVPUBKPVCCCLW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.43, ALogP 3.33, HBA 5, HBD 0, PSA 81.27, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)no2)cc1OC
InChIKey: SXCUKKPQITUHSK-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 418.45, ALogP 4.16, HBA 7, HBD 1, PSA 91.41, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NC2CCCCC2)cc1
InChIKey: SMNYOFAKPWSNOT-NTCAYCPXSA-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 364.51, ALogP 3.18, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: FNHRIDYRMMOAOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.4, ALogP 2.46, HBA 4, HBD 2, PSA 79.78, QED 0.49
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2ccc(Br)cc2)no1
InChIKey: RCCUOFYPDIRSQK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.19, ALogP 3.89, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(Cn1c(C(=O)NCc2ccco2)cc2sccc21)c1ccccc1
InChIKey: DDODMSNMNRNGFM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.43, ALogP 4.11, HBA 5, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccccc2)o1
InChIKey: MKBMCBYYGVMVCO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.34, ALogP 3.63, HBA 6, HBD 0, PSA 64.95, QED 0.68
Compound (SMILES): O=C(N1CCOCC1)N1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: DHAPTENVIJFXCT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.49, ALogP 1.65, HBA 5, HBD 1, PSA 65.48, QED 0.83
Compound (SMILES): Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1
InChIKey: BBUNTGYDSHWDJU-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 257.33, ALogP 3.09, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): CCC(C)(NC(=O)CNC(C)=O)C(=O)NC1CCCCC1
InChIKey: PNVRMQYAUXPYHN-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 297.4, ALogP 0.86, HBA 3, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1OC(F)F
InChIKey: CSAXHRFGCDZGJL-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 480.45, ALogP 3.16, HBA 7, HBD 2, PSA 123.94, QED 0.43
Compound (SMILES): C(CCc1nn[nH]n1)CCc1nn[nH]n1
InChIKey: RJINRNDWOXJPOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 208.23, ALogP -0.33, HBA 6, HBD 2, PSA 108.92, QED 0.63
Compound (SMILES): c1ccc2c3nc[nH]c(NCC4CCCO4)c-3nc2c1
InChIKey: XTAJUMNZGXRSSK-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for inhibitors of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 828, 1225, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 268.32, ALogP 2.65, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): N=C(Cc1cccc2ccccc12)NOC(=O)c1ccc(Br)o1
InChIKey: WGVWVFIDLMYAKZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 373.21, ALogP 4.08, HBA 4, HBD 2, PSA 75.32, QED 0.41
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(C(=O)O)cc1
InChIKey: VULWOAVVERFQGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 449.46, ALogP 3.95, HBA 6, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CSC(C)C(=O)Nc1cc(C)on1
InChIKey: DTYDCOZDUIUGRZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 406.46, ALogP 3, HBA 8, HBD 1, PSA 107.73, QED 0.5
Compound (SMILES): CCN(Cc1cc2cccc(C)c2nc1O)C(=O)c1ccccc1OC
InChIKey: ZMFRGUZEBKHUTN-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 350.42, ALogP 3.92, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): O=C(NCCO)C1COc2ccccc2O1
InChIKey: WFCCDPKTBNRANE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 223.23, ALogP -0.07, HBA 4, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)c(C)c1
InChIKey: GGWRQYZWMHIKBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): CCCCCN(C(=O)CCC(=O)OCc1cccc(C(F)(F)F)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: ZACLCWPPZKWXAJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 526.56, ALogP 3.98, HBA 7, HBD 2, PSA 127.49, QED 0.3
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc(Nc2ccncc2)cc2cccnc12
InChIKey: VTHNDDFVQQSXJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O
InChIKey: CLWOFPPBITWJDN-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.95, ALogP 4.93, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): O=C1CSC(NC2CCCCC2)=N1
InChIKey: LGDNSSDSIYKHAC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 198.29, ALogP 1.54, HBA 3, HBD 1, PSA 41.46, QED 0.69
Compound (SMILES): CC1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1
InChIKey: VWKHFCPEISNOGQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.56, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CN(C)CCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: FQZMJCRPJTWPJN-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 322.63, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Oc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: CCMRHGMLYXVEEF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.26, ALogP 2.64, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CCc1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: CRGIDNQOLXFIPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.39, ALogP 3.54, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C
InChIKey: PXJFLFXWCJBMKO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.36, ALogP 3.81, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(c2cccc(F)c2)N=C(S)NC1C
InChIKey: OYQWINPVVGJJCY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.35, ALogP 2.38, HBA 4, HBD 2, PSA 50.69, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccccc2)no1
InChIKey: PSVPUWXQOFSODE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.24, ALogP 2.04, HBA 3, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIKey: LCMBCJIZNGIBIO-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 359.34, ALogP 2.61, HBA 7, HBD 2, PSA 123.78, QED 0.36
Compound (SMILES): CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: QQWJJINQGPFWGB-UHFFFAOYSA-O
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 531.62, ALogP 5.01, HBA 7, HBD 1, PSA 116.23, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: AHDFEMQVARTUIA-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 397.43, ALogP 3.1, HBA 5, HBD 2, PSA 89.13, QED 0.83
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccnc2)c1C
InChIKey: ULYSAYQNQPEXGD-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 304.42, ALogP 2.79, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2cccs2)CC1
InChIKey: QXVUREFSAZDTGS-CMDGGOBGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.44, ALogP 3.12, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)cc1
InChIKey: GHACWBAUKCOOHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.41, ALogP 2.55, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIKey: PYHACPXOMIPRQC-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 450.5, ALogP 1.82, HBA 7, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3ccccc3F)n(C)c(=O)c2S1
InChIKey: VIYWMZKZEPPADH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.46, ALogP 2.69, HBA 6, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccc(F)cc4)nc4cc(Cl)ccc34)CC2)cc1
InChIKey: XONRVXOEJMEUIV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497, ALogP 4.91, HBA 5, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): CCCCOC(=O)Cn1c(=N)n(CCN2CCOCC2)c2ccccc21.Cl
InChIKey: MDDJXETYSWRBFM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.46, ALogP 1.6, HBA 7, HBD 1, PSA 72.48, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: HVHGGHSRVGHGNR-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 365.84, ALogP 2.77, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIKey: NZGVPSHCUVKHOI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.88, ALogP 2.96, HBA 5, HBD 1, PSA 81.06, QED 0.73
Compound (SMILES): CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)no1)C1CCOCC1
InChIKey: ONVFOFZBGPMDBA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.33, ALogP 3.37, HBA 5, HBD 0, PSA 51.39, QED 0.85
Compound (SMILES): Cc1cc(N2C(=O)CC(N3CCC(n4c(O)nc5ccccc54)CC3)C2=O)no1
InChIKey: SGHTXGPSSLLDKO-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.42, ALogP 2.01, HBA 8, HBD 1, PSA 104.7, QED 0.68
Compound (SMILES): COC(=O)C1CCC(C)(C(=O)Nc2ccccc2)C1(C)C
InChIKey: YCDJHPJOVPMNMP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.38, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(C)=CCN1CCN(Cc2cnc(C)s2)CC1CCO
InChIKey: ICNQFTGGGJVABB-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 309.48, ALogP 2.29, HBA 5, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): Cc1cccc(N2N=C(C(=O)N3CC(=O)Nc4ccccc43)CCC2=O)c1
InChIKey: SOKMLGQJNAJECL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.39, ALogP 2.46, HBA 4, HBD 1, PSA 82.08, QED 0.89
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc32)c2cc(F)ccc2n1
InChIKey: BFVWWCZCYHAJBI-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 3.89, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): CCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1nc(O)c2ccccc2n1
InChIKey: GBVMNNGRHNPQTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.97, ALogP 2.7, HBA 7, HBD 2, PSA 115.73, QED 0.51
Compound (SMILES): O=C(COC(=O)c1cc(Cl)nc(Cl)c1)NC1CCCCCC1
InChIKey: SQVNGVVQJNAZEY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.23, ALogP 3.38, HBA 4, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NCc1ccc(F)cc1
InChIKey: WOYIIRYNFXZZER-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.34, ALogP 2.55, HBA 5, HBD 2, PSA 88.52, QED 0.69
Compound (SMILES): c1ccc(CSc2nnc(-c3cccs3)o2)cc1
InChIKey: CMTNYXHIMNMZNX-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.37, ALogP 4.09, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1OC
InChIKey: GITHRRWGRSZHGK-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 397.48, ALogP 2.8, HBA 5, HBD 3, PSA 88.69, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)c(OC)c1
InChIKey: ZJYYJSDKYXSLAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.6, ALogP 3.15, HBA 8, HBD 1, PSA 94.4, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: GRUXQEAJQRNBKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.39, ALogP 2.44, HBA 6, HBD 1, PSA 90.93, QED 0.82
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
InChIKey: VVECHMIUGWBDAH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.38, ALogP 3.08, HBA 5, HBD 2, PSA 93.46, QED 0.66
Compound (SMILES): Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nn1C
InChIKey: LNKUKQLDXIOZRZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.31, ALogP 1.78, HBA 5, HBD 2, PSA 77.41, QED 0.9
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCCN2CCOCC2)c1
InChIKey: DJQQMCZKZUCDHE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.43, ALogP 1.73, HBA 5, HBD 2, PSA 55.32, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CCCNS(=O)(=O)c2cccs2)cc1
InChIKey: FPLZVOSHBCTWHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 2.45, HBA 5, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccc(C)c(C)c3)cnc3ccccc23)cc1
InChIKey: VHECWZZQGIARSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.54, ALogP 5.31, HBA 5, HBD 0, PSA 73.33, QED 0.38
Compound (SMILES): O=C(CF)NC(N=C(S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIKey: VLXRSURXOJXMSQ-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 403.65, ALogP 3.07, HBA 4, HBD 3, PSA 96.63, QED 0.18
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cccs1
InChIKey: LMKSOECRFIEUKN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 3, HBA 8, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: YGBUNAZFHRTNFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 3.38, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1cc(C)on1
InChIKey: HUZRJROCITVWDL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.46, ALogP 4.44, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc[nH]cc-2n1
InChIKey: QAIKOSZVENETHF-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 356.41, ALogP 2.82, HBA 6, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1
InChIKey: FYKSUAVLSLEKNU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.34, ALogP 1.95, HBA 6, HBD 1, PSA 92.37, QED 0.36
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: NQYWPEYUYIJTTM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.46, ALogP 3.12, HBA 8, HBD 1, PSA 102.14, QED 0.39
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(OC)nc32)cc1
InChIKey: VHBVJKCDDRIJCQ-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 413.44, ALogP 3.35, HBA 8, HBD 0, PSA 84.06, QED 0.45
Compound (SMILES): Cc1nccn1CC(O)COc1ccccc1
InChIKey: RHTXCFRIEYHAHM-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 232.28, ALogP 1.63, HBA 4, HBD 1, PSA 47.28, QED 0.85
Compound (SMILES): O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)cc1
InChIKey: ONADQZCQXMUNOL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.27, ALogP 1.88, HBA 4, HBD 1, PSA 54.86, QED 0.73
Compound (SMILES): COc1ccc(Br)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c1
InChIKey: SKCLKNKGVPWSNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.22, ALogP 2.86, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: WYJIJLCDMHQTNJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.24, ALogP 4.49, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(N(C)N)n1
InChIKey: KNBWZSDZPYMPJG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 229.31, ALogP 0.41, HBA 5, HBD 1, PSA 76.29, QED 0.59
Compound (SMILES): CCCCCC(=O)N1CC2(CC)CN(C(=O)CCCCC)CC(CC)(C1)C2=O
InChIKey: FUWJNTLMCGBHBY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 392.58, ALogP 4.19, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1
InChIKey: WKGNPTSABCLPIK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 438.94, ALogP 4.93, HBA 5, HBD 0, PSA 53.76, QED 0.42