lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIKey: KNMVXMGQZHRCKR-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 309.28, ALogP 0.4, HBA 7, HBD 1, PSA 121.86, QED 0.63
Compound (SMILES): CCN(CC)CCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC)cc21.Cl
InChIKey: LLDPIDKRTJFJKW-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 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCN(CC)CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O
InChIKey: GVTOMKYAPHOCGF-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 525.63, ALogP 3.18, HBA 7, HBD 1, PSA 91.03, QED 0.41
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIKey: SVCOUCNIDSPWEH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.36, ALogP 1.69, HBA 5, HBD 1, PSA 92.51, QED 0.89
Compound (SMILES): CCCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIKey: YJZZHJOWLMDHPY-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 402.95, ALogP 4.3, HBA 6, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): c1ccc(-c2[nH]ncc2-c2nc3ccccc3[nH]2)cc1
InChIKey: DVAXNZRKQMDAOZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.3, ALogP 3.62, HBA 2, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)OCCN1CCOCC1.Cl
InChIKey: LORRLMSYUSAZCQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.31, ALogP 1.18, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cccc(SCC(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: JAEMURDWWXGVDC-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 342.46, ALogP 3.14, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N1CCCC2(CCCCC2)C1
InChIKey: ZUDUIVDMNJJWCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.57, ALogP 4.63, HBA 6, HBD 0, PSA 46.84, QED 0.79
Compound (SMILES): CN1C(=O)N(CN2CCCCC2)C2C1N(C)C(=O)N2CN1CCCCC1
InChIKey: QEZGYFJHHMHQNA-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 364.49, ALogP 1.26, HBA 4, HBD 0, PSA 53.58, QED 0.75
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1
InChIKey: CYVOFGCGJOVYFG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.44, ALogP 3.92, HBA 6, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: ALOLQKUQFQNHEP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.9, ALogP 4.79, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): CCN(CC)CC(O)Cn1c(-c2ccccc2Cl)nc2ccccc21
InChIKey: ACNLGPOKXXZHIW-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 357.89, ALogP 4.06, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): CCCN(CCC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1
InChIKey: KCLKFJVOXMQQQD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.52, ALogP 4.6, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CSc2nncn2C)cc1OC
InChIKey: UQBVRGFKBWJWMX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.36, ALogP 1.56, HBA 7, HBD 1, PSA 78.27, QED 0.82
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(O)nc4ccccc4c3n2C)CC1
InChIKey: KLPIMZZGYKXVRY-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 396.45, ALogP 2.78, HBA 6, HBD 2, PSA 96.69, QED 0.71
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1
InChIKey: OJXHRMYOCVFGIS-CMDGGOBGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.54, ALogP 2.64, HBA 6, HBD 0, PSA 69.89, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: FSCUIFYGXQKZEN-IBGZPJMESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.45, ALogP 1.8, HBA 6, HBD 3, PSA 118.75, QED 0.46
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1
InChIKey: GAPRSYVKBMTILY-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 341.63, ALogP 4.79, HBA 3, HBD 2, PSA 44.62, QED 0.82
Compound (SMILES): CCSc1nc(C)c(CCOc2cccc(C)c2)c(O)n1
InChIKey: BLVQDJRAEQNSBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.42, ALogP 3.53, HBA 5, HBD 1, PSA 55.24, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)C(=O)c3c(C)n(C)c4ccccc34)CC2)cc1
InChIKey: VHTSZLREWQQDMO-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 448.57, ALogP 3.01, HBA 6, HBD 1, PSA 66.81, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2Cc2ccccc2)c1
InChIKey: WMPUWDFLFMCTAB-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 402.55, ALogP 3.31, HBA 6, HBD 1, PSA 68.09, QED 0.62
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)NCCCc1ccccc1
InChIKey: QPQPTAJCKXEECO-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 313.36, ALogP 2.76, HBA 4, HBD 2, PSA 84.27, QED 0.45
Compound (SMILES): CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: NPPRINHFARDWOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.54, ALogP 3.78, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): Cc1nc2ccc(NC(=O)Cc3ccc(Br)cc3)cc2s1
InChIKey: CPGWZLJUEIXOIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.26, ALogP 4.55, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCC(CC)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: POAKINFZXXZAJZ-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 248.35, ALogP 2.17, HBA 5, HBD 2, PSA 99.62, QED 0.8
Compound (SMILES): CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(O)C#Cc1ccccc1
InChIKey: HMVLFUWQWMPWKQ-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 395.55, ALogP 5.47, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]
InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 163.15, ALogP -0.72, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccccc1
InChIKey: IEZXRYHQLJDSFU-UYRXBGFRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.4, ALogP 5.48, HBA 3, HBD 0, PSA 42.25, QED 0.43
Compound (SMILES): CCCc1ccc(OCCNC(=O)C2CCCCC2)cc1
InChIKey: RMPAKJNVJRSLMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.42, ALogP 3.71, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1-c1nc2cccnc2s1
InChIKey: JXYVQRHGHPQRIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 3.04, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: KLPGQKLHBQALKA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.45, ALogP 5.98, HBA 6, HBD 1, PSA 83.36, QED 0.34
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCn2ccnc2)cc1
InChIKey: UVYJALIDEJSBQJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 401.47, ALogP 3.56, HBA 6, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(O)cc1C(=O)O
InChIKey: XKNVXDLOULQCTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.32, ALogP 1.62, HBA 7, HBD 3, PSA 167.15, QED 0.28
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCCC1)c1cccs1
InChIKey: PWTGIJPJCGHWIT-ACCUITESSA-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 316.38, ALogP 2.73, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1
InChIKey: MDCCNZZFSZTWKV-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 475.35, ALogP 3.81, HBA 6, HBD 0, PSA 75.11, QED 0.45
Compound (SMILES): CCSc1nc2c(c(=O)n1CC)SC(C)C2
InChIKey: PSBLLRNSAULUIY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.4, ALogP 2.41, HBA 5, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)ccc1O
InChIKey: BBRGGYHKFUMBOV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.36, ALogP 2.06, HBA 7, HBD 3, PSA 133.91, QED 0.64
Compound (SMILES): CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1CCCCC1
InChIKey: FZRUWFMFUJBURS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.44, ALogP 4.78, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCOC(=O)C(=O)NNc1ccccc1
InChIKey: GUSGQHZGRGGJMU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 222.24, ALogP 1.08, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): Cc1nc2ccc3ccccc3c2o1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: QVERTCOMXVYJTC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 28325.65 nM (pChEMBL 4.550000190734863)
Descriptors: MW 183.21, ALogP 3.29, HBA 2, HBD 0, PSA 26.03, QED 0.53
Compound (SMILES): CCCN(CCC)C(S)=NC1CC2C=CC1C2
InChIKey: WZXURTAHRGLECZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.43, ALogP 3.36, HBA 1, HBD 1, PSA 15.6, QED 0.34
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1noc2ccccc12
InChIKey: VNBUNTPXPXKBBE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.3, ALogP 2.93, HBA 6, HBD 1, PSA 107.5, QED 0.57
Compound (SMILES): Fc1cccc(NC(=S)N2CCCCC2)c1
InChIKey: MGYWRHOEYMOXBT-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 238.33, ALogP 3.01, HBA 1, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(-n3cccn3)c2)CC1
InChIKey: SXOOYBILAWOAID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.55, ALogP 4.49, HBA 6, HBD 0, PSA 56.59, QED 0.47
Compound (SMILES): CC(C)CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: HCAOESZYCSFODM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.5, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccco2)cc1
InChIKey: ZYSJOKKYDYWSAC-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 362.45, ALogP 2.45, HBA 4, HBD 1, PSA 79.62, QED 0.89
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccc(Cl)cc1Cl
InChIKey: NFZZGKCXDMFYKZ-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 333.24, ALogP 2.78, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=S(=O)(NCCc1ccc(F)cc1)c1cccc2cccnc12
InChIKey: GTNCOZLNRMNMJQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.38, ALogP 2.89, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC(c4ccccc4)c4ccccc4)c3)=NO2)C[C@H]1C(N)=O
InChIKey: CJFWNFUEPNRWJO-MLAKCTNMSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.63, ALogP 4.37, HBA 5, HBD 2, PSA 114.09, QED 0.42
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1
InChIKey: VFSRTPQIFVEJGJ-SZCFDOLESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511.53, ALogP 1.34, HBA 10, HBD 0, PSA 124.04, QED 0.43
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1O
InChIKey: IWGUCAYNNLEWBI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.29, ALogP 3.25, HBA 5, HBD 1, PSA 100.75, QED 0.44
Compound (SMILES): CCCc1nc(SCC(=O)O)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: ZEUVYPBPSDCZSS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.52, ALogP 4.34, HBA 7, HBD 1, PSA 68.01, QED 0.39
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)NCc1ccc2c(c1)OCO2
InChIKey: QHENSIVYPMPWHH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.31, ALogP 1.59, HBA 6, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): CCOC(=O)/C(C#N)=C1\C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: ILSBZJQRTQRMSR-VLGSPTGOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 3.07, HBA 4, HBD 0, PSA 70.4, QED 0.49
Compound (SMILES): N=C(NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: PSKDICVCTZVPDP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.35, ALogP 1.53, HBA 6, HBD 2, PSA 112.45, QED 0.37
Compound (SMILES): CC1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: MMVUYBKTRJCVDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.4, ALogP 3.93, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1c(NC(=O)C2(c3ccccc3)CCOCC2)c(=O)n(-c2ccccc2)n1C
InChIKey: RQTGBRJYZFSIQO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.47, ALogP 3.17, HBA 5, HBD 1, PSA 65.26, QED 0.74
Compound (SMILES): COC(=O)COc1c(/C=C\c2nc(O)c([N+](=O)[O-])c(O)n2)cccc1OC
InChIKey: DXFBYSIZBWSRJE-SREVYHEPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.31, ALogP 1.53, HBA 10, HBD 2, PSA 154.14, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: LAADJKRGIONHQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.25, ALogP 2.15, HBA 8, HBD 0, PSA 129.88, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccc(F)cc2s1
InChIKey: LRUBAFUVHNBWJN-QHHAFSJGSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.35, ALogP 3.82, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)cc2ccccc21
InChIKey: XHIUGOFZNCYQBY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.33, ALogP 3.36, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCC(=O)c1c(NC)cc(C)oc1=O
InChIKey: YBQAYRKFDSPUJN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 195.22, ALogP 1.58, HBA 4, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): Cc1ccc(CSc2ncnc3c2cnn3-c2ccc(C)cc2)cc1
InChIKey: FMOWRWARZPTVDZ-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 346.46, ALogP 4.72, HBA 5, HBD 0, PSA 43.6, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc2ccccc2c1NCCO
InChIKey: QBDVAMMHCDDOBS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.29, ALogP 1.82, HBA 5, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): COc1ccc(C(=O)OC(C)C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: DQNOROMQHHGMKD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 400.43, ALogP 3.29, HBA 6, HBD 1, PSA 107.77, QED 0.39
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
InChIKey: AZLYXDCEBVXFQV-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 544.7, ALogP 4.19, HBA 8, HBD 0, PSA 92.28, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC(=O)N2
InChIKey: DJJVVMFAUQHMDL-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 481.55, ALogP 3.57, HBA 4, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(Cn2cc(Cl)cn2)o1
InChIKey: FECNTIVLPGTOJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.77, ALogP 3.22, HBA 6, HBD 1, PSA 86.36, QED 0.71
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21
InChIKey: CASKODLSBWDLAY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.48, ALogP 5.6, HBA 4, HBD 1, PSA 54.6, QED 0.63
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2C)c(C)c1
InChIKey: DZYNUOWTXHENGY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.6, ALogP 4.71, HBA 5, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIKey: LWCFXZIGXYIWKP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.38, ALogP 3.89, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C
InChIKey: KOOJNAISFQLTQK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.48, ALogP 2.03, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): Cl.O=C(CNC1CCN(Cc2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: JYARCMNFSVDMFQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.64, ALogP 3.05, HBA 5, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccccc1
InChIKey: WTZFAWJRPXNOMR-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 298.36, ALogP 0.56, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): CC(C1CC2CCC1C2)n1c(S)nnc1-c1cccs1
InChIKey: KRZVVHTVRHOLOK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.47, ALogP 4.29, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIKey: PKYVNRZZKVDLSJ-MYJWUSKBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 1.88, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3cccc(F)c3)n2)o1
InChIKey: DTXCHAKUMWJUAJ-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 426.45, ALogP 2.47, HBA 7, HBD 1, PSA 106.15, QED 0.62
Compound (SMILES): CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: MGSCFBGRMIORPJ-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 435.88, ALogP 4.95, HBA 4, HBD 1, PSA 39.6, QED 0.63
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CSc3ncc(C(F)(F)F)cc3Cl)nc(O)c12
InChIKey: NGDCVDOKQJRAEK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.84, ALogP 4.76, HBA 7, HBD 2, PSA 96.2, QED 0.57
Compound (SMILES): O=C1CN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)c2ccccc2N1
InChIKey: CKHIPQFGCYCBDK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.29, ALogP 5.15, HBA 4, HBD 1, PSA 58.12, QED 0.48
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F
InChIKey: KTEJUHILHOAZSE-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 305.37, ALogP 2.88, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1csnn1)c1ccccc1F
InChIKey: MLOLCUOMBKKSGR-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 430.53, ALogP 4.19, HBA 6, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): CCC(C(=O)N1CCOCC1)n1c2ccccc2c2nc(=O)cc(C)n21
InChIKey: KXFCDCYZQOZQHT-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 354.41, ALogP 1.77, HBA 6, HBD 0, PSA 68.84, QED 0.72
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccccn1)c1ccc(Br)cc1
InChIKey: UDBXEIOWINJWTE-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 15507 nM (pChEMBL 4.809999942779541)
Descriptors: MW 423.27, ALogP 3.76, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C
InChIKey: MKXZQZIJXDHYCZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 3.34, HBA 5, HBD 0, PSA 62.98, QED 0.64