lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCC2
InChIKey: PMUMCICNFZUWHF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.32, ALogP 3.5, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)o1
InChIKey: LEBFXWUDMPQXCH-VOTSOKGWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 3.25, HBA 3, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): C=CCC(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIKey: SRXVZQSRVMRLMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.67, ALogP 1.79, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1-c1ccccc1
InChIKey: CBWLBKHONHLTEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 3.12, HBA 5, HBD 0, PSA 76.45, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(CC(C)=O)ns2)cc1OC
InChIKey: NNHHHPLVQBGVEO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.35, ALogP 2.43, HBA 7, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nnc(SCC(N)=O)o1
InChIKey: AZSOMGYAVHMLCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.36, ALogP 2.03, HBA 5, HBD 2, PSA 97.8, QED 0.7
Compound (SMILES): Cc1nc2c3ccccc3n(Cc3ccccc3F)c2s1
InChIKey: SSOCYUNNBKZOMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.37, ALogP 4.75, HBA 3, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3OC(F)F)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: PASXOQMBSRXXQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.56, ALogP 6.01, HBA 7, HBD 2, PSA 101.41, QED 0.22
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIKey: LAVBGWSTOQSBDM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.61, ALogP 3.89, HBA 8, HBD 2, PSA 116.04, QED 0.34
Compound (SMILES): c1ccc(-n2ncc3c(N4CCN(c5ccccn5)CC4)nc(N4CCOCC4)nc32)cc1
InChIKey: ADVVDMPYHYRMJY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.53, ALogP 2.37, HBA 9, HBD 0, PSA 75.44, QED 0.48
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1CC(=O)O
InChIKey: BTKJERIPZCSYFB-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 311.77, ALogP 4.49, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): SC1=NC[C@H](Cc2ccccc2)N1CCc1cccc2ccccc12
InChIKey: AAQAWYFTVFRUML-FQEVSTJZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.5, ALogP 4.6, HBA 2, HBD 1, PSA 15.6, QED 0.67
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1C(C(=O)OC)CC2
InChIKey: QMSVQYZNCHDRAP-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 373.43, ALogP 2.92, HBA 6, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(Cl)cc2)cc1OC
InChIKey: LXWOKFDYRNWZRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.84, ALogP 3.28, HBA 5, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): COc1cc(OC)c(NC(=O)CCc2nc(-c3cccs3)no2)cc1Cl
InChIKey: GNNLYRNKQMRQMP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.85, ALogP 4.04, HBA 7, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): O=C(CBr)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CEMLCGOHMCRJSX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.68, ALogP 3.8, HBA 5, HBD 0, PSA 94.35, QED 0.3
Compound (SMILES): CCOc1c(Cl)cc(Cl)cc1CNCCNCCO.Cl
InChIKey: VHEAXOIQHTZDFE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.22, ALogP 2.06, HBA 4, HBD 3, PSA 53.52, QED 0.61
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccnc1
InChIKey: REPNFMFZIMCGLI-GDNBJRDFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.46, ALogP 3.45, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21
InChIKey: NGPDZEACIWDCKX-WUDKWMPASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 264.32, ALogP 1.47, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CCCc1ccc2oc(C(=O)N(C)Cc3nccs3)c(C)c2c1
InChIKey: GSWAFJJYOAKYDQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.44, ALogP 4.42, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12
InChIKey: FFDCEFNFRDDDBS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.9, ALogP 5.39, HBA 6, HBD 0, PSA 67.13, QED 0.42
Compound (SMILES): CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12
InChIKey: WHJOKSDRDMWNHE-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 330.41, ALogP 3.29, HBA 5, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIKey: ACWAQXKQRDOLIC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.41, ALogP 4.32, HBA 7, HBD 2, PSA 134.59, QED 0.37
Compound (SMILES): N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1O
InChIKey: LDVJZYDVIZUKQO-XFXZXTDPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.28, ALogP 2.85, HBA 5, HBD 2, PSA 116.26, QED 0.3
Compound (SMILES): O=C(CNCc1ccccc1Cl)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIKey: FTDDAKHUTCFVDB-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.79, ALogP 2.84, HBA 4, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): Cc1cc(C)cc(COn2ccnc2)c1
InChIKey: XZOKMCRHCVZZRU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 202.26, ALogP 2.13, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): COc1nnc(-c2ccc(N3CCCCC3)c(NC(C)=O)c2)c2ccccc12
InChIKey: LQULJHQENOUPKY-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 376.46, ALogP 4.25, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): CN(C)c1oc(-c2ccccc2)nc1C#N
InChIKey: YXOHQILNFAPXOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 213.24, ALogP 2.28, HBA 4, HBD 0, PSA 53.06, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2occc2C)CC1
InChIKey: VITGJHOMOGMFKB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.46, ALogP 4.01, HBA 4, HBD 0, PSA 59.75, QED 0.72
Compound (SMILES): O=Cc1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIKey: ASHIAZHAFARVET-DHZHZOJOSA-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 252.27, ALogP 3.12, HBA 3, HBD 0, PSA 43.37, QED 0.36
Compound (SMILES): CCCCC(=O)Nc1c(C)cc(C)cc1Cl
InChIKey: AQUKDMWAWDJVSM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 239.75, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(C)Cn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)NC(CCC1CCCCC1)=N2
InChIKey: BFFFQVBFGWSBPG-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 468.44, ALogP 4.51, HBA 5, HBD 2, PSA 79.25, QED 0.62
Compound (SMILES): COCCNC(=O)Cn1cc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc21
InChIKey: PKBPGUMSJWJVMA-GXDHUFHOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 1.59, HBA 5, HBD 2, PSA 96.15, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1
InChIKey: CCPMJLIQXHEYNU-ZHACJKMWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.27, ALogP 3.25, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1
InChIKey: IPISOPXEPMDQBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.51, ALogP 2.94, HBA 6, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): O=C(CN1C(=O)CCC1=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: OUYXTUSKLWTIAK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 304.39, ALogP 1.47, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: FAEUCHLEAYHNHN-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 339.4, ALogP 2.79, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): O=S(=O)(O)c1ccccc1
InChIKey: SRSXLGNVWSONIS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 158.18, ALogP 0.93, HBA 2, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): COCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)CC(c1ccc(OC)cc1)N2
InChIKey: CHKWJTCAEYFHKQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 3.03, HBA 8, HBD 2, PSA 99.53, QED 0.6
Compound (SMILES): CC(=O)NCCc1nc2cc(NC(=O)c3ccccc3)ccc2n1C
InChIKey: QOMQEUQOUGCOGI-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 336.4, ALogP 2.5, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12
InChIKey: CLSNRKZJPQXFDH-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 426.47, ALogP 4.43, HBA 7, HBD 1, PSA 88.14, QED 0.57
Compound (SMILES): CCOc1ccccc1OCCn1ncc2ccc(OC)c(OC)c2c1=O
InChIKey: KLBFRBAGVUHHIE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.41, ALogP 2.89, HBA 7, HBD 0, PSA 71.81, QED 0.61
Compound (SMILES): CC1=[N+](C)c2c(ccc3cccnc23)C1(C)C.[I-]
InChIKey: HVFOKKFPZAVMJT-UHFFFAOYSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.31, ALogP 3.26, HBA 1, HBD 0, PSA 15.9, QED 0.63
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: GEJMODXCIJRQRQ-RAXLEYEMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 1.95, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC1CO1)c1cccc2ccccc12
InChIKey: VAUAWMARBANNGG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.43, HBA 3, HBD 0, PSA 49.91, QED 0.67
Compound (SMILES): CN(Cc1cc2ccccc2nc1O)C(=O)C1CCCCC1
InChIKey: YCWFNMBKPTVBNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.39, ALogP 3.48, HBA 3, HBD 1, PSA 53.43, QED 0.94
Compound (SMILES): COc1ccc(N=C(S)Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: XULKATVQDVQTJO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.37, ALogP 5.05, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): CC(C)CC(=O)Nc1sc2c(c1C(=O)O)CCCCC2
InChIKey: HQSUWYUQLRRQGL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.4, ALogP 3.7, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCOCC1
InChIKey: VEHQUQLFVKKXPK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.9, ALogP 2.38, HBA 4, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1
InChIKey: BAZQPZSKCSOREV-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 527.62, ALogP 6.02, HBA 6, HBD 0, PSA 78.21, QED 0.26
Compound (SMILES): N#Cc1c(=O)c2nc(NCc3ccccc3)ncc2n2ccccc12
InChIKey: FNUXBVWMHRWEPT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.35, ALogP 2.73, HBA 6, HBD 1, PSA 83.08, QED 0.59
Compound (SMILES): Cc1ccccc1N=C(S)N1CCN(c2ccccc2C)CC1
InChIKey: BAWVVUMMNCSUAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.48, ALogP 4.04, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): COC(=O)c1cc(OC)c(OCc2cc(C(=O)OC)oc2C)c(OC)c1
InChIKey: JRLFAEZVPPLCKW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.35, ALogP 2.76, HBA 8, HBD 0, PSA 93.43, QED 0.69
Compound (SMILES): CCOC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIKey: UNKSPLWFAUWNAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.24, ALogP 2.19, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): COc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccncc2)c1OC
InChIKey: UXQWRZQIPFYXOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.34, ALogP 4.85, HBA 5, HBD 0, PSA 64.02, QED 0.54
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn2nc(C)cc2C)c1OC
InChIKey: AKAKUQCGLDXUCX-UHFFFAOYSA-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 429.52, ALogP 1.02, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)cc(OC)c1OC
InChIKey: QIXALSUBLYGAIX-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 428.9, ALogP 5.38, HBA 6, HBD 1, PSA 69.68, QED 0.43
Compound (SMILES): CCC(C)N(CC(=O)NCc1ccc(OC)cc1)C(=O)c1csnn1
InChIKey: CFAQSQUURJCGNX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.46, ALogP 2.1, HBA 6, HBD 1, PSA 84.42, QED 0.78
Compound (SMILES): CC1=C/C(=C/N(C)c2ccccc2)C(=O)S1
InChIKey: OSPOLNHPFDNMAQ-LUAWRHEFSA-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 231.32, ALogP 3.18, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(O)nc2cc1OC
InChIKey: VIEGMAUCXWHBOZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.61, ALogP 4.8, HBA 9, HBD 1, PSA 98.42, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: QCTDICKJCSVWPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.43, ALogP 2.2, HBA 5, HBD 2, PSA 101.57, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(C)nnc2-c2cnn(C)c2N)cc1
InChIKey: VNWDDYZQXWDNLV-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.35, ALogP 1.63, HBA 7, HBD 1, PSA 83.78, QED 0.79
Compound (SMILES): CC1(C)Cc2nc3sc4c(N(CCO)CCO)nnnc4c3cc2CO1
InChIKey: XRZAQXZJMCTFFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.45, ALogP 1.28, HBA 9, HBD 2, PSA 104.49, QED 0.69
Compound (SMILES): Fc1ccc(NC(=S)N2CCSC2c2cccs2)cc1
InChIKey: WPNLBKMFNBFDAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.47, ALogP 4.33, HBA 3, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Cc1cccc(/C=C\c2nc(O)c3ccccc3n2)c1
InChIKey: BLVJYZMMPDHHHO-KTKRTIGZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(Cl)cc3)[nH]2)cc1
InChIKey: ATORYYKQVUGPPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.98, ALogP 5.09, HBA 4, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccc(C)cc2)CC1
InChIKey: ADVUCNUDYANCBP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.48, ALogP 3.16, HBA 6, HBD 1, PSA 75.42, QED 0.75
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1
InChIKey: ZUAQWNMERICUPX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 6205 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.49, ALogP 2.83, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(O)C1CN(c2nc(Cl)ccc2[N+](=O)[O-])C1
InChIKey: KEPVGINXQPHWQC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.63, ALogP 1.16, HBA 5, HBD 1, PSA 96.57, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CNC(=O)c2ccco2)cc1
InChIKey: FTJASONVJZEHTB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.28, ALogP 1.96, HBA 3, HBD 2, PSA 71.34, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCCC1
InChIKey: CMPYPKOWJCBPRI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.86, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2cc(Br)ccc2OC)c1
InChIKey: WZRZUAQHORWSBK-VQHVLOKHSA-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 388.26, ALogP 4.7, HBA 3, HBD 1, PSA 55.4, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: JDSFJVPKTNHCTD-BUHFOSPRSA-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 = 19961 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 4.28, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(Cc5ccccc5)nc4c32)cc1OC
InChIKey: MSHRUJKSSHKRKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.56, ALogP 6.17, HBA 7, HBD 0, PSA 70.77, QED 0.28
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])n1
InChIKey: CFOXOZVGACRWDM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.45, ALogP 1.21, HBA 7, HBD 0, PSA 122.95, QED 0.51
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2c1
InChIKey: TWEJCNBDNUTTGH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.43, ALogP 4.62, HBA 5, HBD 0, PSA 68.98, QED 0.65
Compound (SMILES): CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: KZEVQLAEFAQOPI-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 482.61, ALogP 3.77, HBA 8, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): CCCCC(=O)NC(N=C(S)N1CCOCC1)C(Cl)(Cl)Cl
InChIKey: KHSOKNRGNSLMCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.74, ALogP 2.61, HBA 3, HBD 2, PSA 53.93, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nsc(SCC(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: ZLPRGKHHBGOMSH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.47, ALogP 3.97, HBA 7, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=O)CN2C(S)=NC(C)(C)CC2C)cc1
InChIKey: JYXKYRCFQFNEGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.5, ALogP 3.91, HBA 3, HBD 2, PSA 44.7, QED 0.82
Compound (SMILES): CC(C)Cn1c2nc3ccccc3nc2c2c(=O)n(CCN3CCOCC3)cnc21
InChIKey: UZEDOLZGHXNXQZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.49, ALogP 2.28, HBA 8, HBD 0, PSA 78.07, QED 0.51
Compound (SMILES): C=CCN1C(=O)CN=C1Nc1ccccc1
InChIKey: HDMPIMVZLCKSIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 215.26, ALogP 1.48, HBA 3, HBD 1, PSA 44.7, QED 0.78
Compound (SMILES): O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIKey: ASNILPDOVJQAJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.49, ALogP 4.21, HBA 5, HBD 1, PSA 57.95, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCC(=O)NNC(=S)NCc1ccccc1
InChIKey: YZFDPRPOMDUKSQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 2.49, HBA 3, HBD 3, PSA 62.39, QED 0.4
Compound (SMILES): CCCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1
InChIKey: BDTNWLAGASLNBM-NSMFRCMUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.4, ALogP 3.97, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCc2cn(C)c3ccccc23)CC1
InChIKey: CTMGOQHMAVQAKG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.45, ALogP 2.85, HBA 4, HBD 1, PSA 63.57, QED 0.89
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCc2c[nH]c3ccccc23)s1
InChIKey: NOERJAVEWMNSAT-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 328.44, ALogP 3.79, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): c1ccc2c(N3CCCC3)nc(-c3ccncc3)nc2c1
InChIKey: QKLVRDVIYGQGBC-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 276.34, ALogP 3.29, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): COc1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: KHQJINWQORMICN-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 372.38, ALogP 2.51, HBA 6, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CCOc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1
InChIKey: UDAUGBZKOMGTEF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.62, ALogP 5.15, HBA 6, HBD 2, PSA 97.33, QED 0.42
Compound (SMILES): O=C(OC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: OXDFIUSNJBBKMD-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 326.35, ALogP 3.42, HBA 5, HBD 0, PSA 72.68, QED 0.49