lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: FYUVNCKPPAQUEO-OUIFVKKZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 561.52, ALogP 4.79, HBA 5, HBD 2, PSA 68.17, QED 0.42
Compound (SMILES): CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KDRSIJAIKCHYDE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.46, ALogP 3.52, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIKey: RSDZCMGWNPQCQD-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 325.37, ALogP 2.46, HBA 6, HBD 1, PSA 77.24, QED 0.68
Compound (SMILES): Cc1ccc2nc3c(O)n(CCCN4CCOCC4)cnc-3c2c1
InChIKey: KCUHRGIWHRGIBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 2.27, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2
InChIKey: BTQSVGBEKAQDLP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.44, ALogP 4.38, HBA 5, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COc1ccccc1-c1nnc2n1N=C(c1ccc(O)c(O)c1)CS2
InChIKey: PKVPLCVGALGTGK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 354.39, ALogP 2.72, HBA 8, HBD 2, PSA 92.76, QED 0.7
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2ccccc2Cl)cs1
InChIKey: APUMQUSQPPHSKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 522, ALogP 3.28, HBA 8, HBD 1, PSA 114.9, QED 0.47
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNCCO
InChIKey: URMOSBWKEKQXJK-DHZHZOJOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.31, ALogP -0.76, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCc2ccccc2C1
InChIKey: PBZZESVJZKTUPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.36, ALogP 3.4, HBA 3, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): Cc1cccn2c(NCc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc12
InChIKey: QCEYSMAZGGLLOY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 4.36, HBA 6, HBD 2, PSA 68.02, QED 0.56
Compound (SMILES): CCOc1ccc(CC(=O)NN=C(S)NC2CCCCC2)cc1OCC
InChIKey: JCWNAGIGYFVMJL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.53, ALogP 3.27, HBA 4, HBD 3, PSA 71.95, QED 0.28
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)NC2CCCC2)C1
InChIKey: XHOULTDWDCXAOM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.41, ALogP 1.11, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc4ccccc4c3)c2C(N)=O)C1.Cl
InChIKey: AUZGCKOTNIYYQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 3.24, HBA 4, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2
InChIKey: FEELDFWFVOLQLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.5, ALogP 2.95, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: YEQOYAOCCAHELE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 526.96, ALogP 5.45, HBA 7, HBD 1, PSA 135.65, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: ALWKHOGBVPRWIK-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 392.48, ALogP 5.17, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)c1sccc1C(=O)O
InChIKey: QUZTWSMTEVXSPF-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 227.28, ALogP 1.97, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1Cl
InChIKey: MKISHPFBFSJKNK-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 456.31, ALogP 2.6, HBA 6, HBD 2, PSA 113.93, QED 0.65
Compound (SMILES): COc1ccc(OCc2csc(N)n2)cc1
InChIKey: CKPKSYMUFZYYSW-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 236.3, ALogP 2.31, HBA 5, HBD 1, PSA 57.37, QED 0.88
Compound (SMILES): CC(C)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: CFODOAVIOMAZJY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.19, ALogP 3.68, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1
InChIKey: WWLHHCLSQACWKP-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 463.35, ALogP 3.55, HBA 4, HBD 1, PSA 79.62, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1ccccn1
InChIKey: MRHBASRZECIVCE-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 253.71, ALogP 2.57, HBA 3, HBD 0, PSA 47.03, QED 0.83
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)NCCc1ccc(F)cc1
InChIKey: BPWKZNACGLBOFP-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 473.53, ALogP 2.82, HBA 6, HBD 1, PSA 105.14, QED 0.65
Compound (SMILES): COC(=O)[C@@H](NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C
InChIKey: STEHQEOMYUNOAE-KRWDZBQOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.49, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)nc1C
InChIKey: PVXNYVZFVQKSPO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.8, ALogP 3.93, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CC(C)CN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IWILYGZOUUKMJM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.41, ALogP 1.69, HBA 3, HBD 3, PSA 84.55, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Cl)n(C)c(=O)n3C)CC1
InChIKey: ANMACXLWCKERPH-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 470.96, ALogP 3.56, HBA 7, HBD 1, PSA 85.57, QED 0.58
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O
InChIKey: IOFYQFJUJZJVKI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.43, ALogP 2.43, HBA 6, HBD 0, PSA 100.79, QED 0.56
Compound (SMILES): CCN1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: MVPCKEGPJAEYEO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.87, ALogP 2.95, HBA 3, HBD 0, PSA 9.72, QED 0.85
Compound (SMILES): COC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: YLIIFWDAHKVCAD-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 318.33, ALogP 2.2, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12
InChIKey: NORBWHIPCORHOH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.36, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): CCC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
InChIKey: XIXCOYKZONFTEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.48, ALogP 3.49, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COC(=O)c1ccc(OC)c(CN2CCCN(Cc3cc(C)ccc3C)S2(=O)=O)c1
InChIKey: HFPDNSVSCAZKBM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.54, ALogP 3.05, HBA 5, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): CN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O
InChIKey: FOCATHRHRUAECA-TWGQIWQCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  85120 nM (pChEMBL 4.070000171661377)
Descriptors: MW 274.23, ALogP 0.48, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): CC(=O)c1coc2ccc(OCCN3CCCCC3)cc12
InChIKey: ATEYYOJGFUAQPB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.36, ALogP 3.5, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CC(C)NC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: SRRYSPSBJMMKMC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3620 nM (pChEMBL 5.440999984741211)
Descriptors: MW 337.25, ALogP 4.67, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: ZMWWZXSPDQIWAZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 195.61, ALogP 1.97, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccccc1
InChIKey: SVZZFADDKBDZMH-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 394.86, ALogP 4.29, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCCCC3)c(O)nc2cc1C
InChIKey: GQEFVBBSUDREEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.5, ALogP 3.76, HBA 8, HBD 1, PSA 93.1, QED 0.53
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)OC(C)C)nn12
InChIKey: TUMNRMAYUCEGDU-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 295.34, ALogP 3.27, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(C)n(C2CC2)c1C
InChIKey: JNEYMYBIOHLKOV-XDHOZWIPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.41, ALogP 4.25, HBA 3, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(C2=NCCCS2)c2ccccc2C)cc1
InChIKey: LDLURCAHQFXEQO-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 388.51, ALogP 3.89, HBA 5, HBD 0, PSA 66.81, QED 0.75
Compound (SMILES): CC(C)CCN(C(=O)Nc1ccccc1)C(C)c1cccs1
InChIKey: PRCYZHCHUSVQNX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.47, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Br.COc1ccc(C2=CSC3=NCCN23)cc1
InChIKey: ANQDLJWVJKLTBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 232.31, ALogP 2.41, HBA 4, HBD 0, PSA 24.83, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1Sc1ccc(C)cc1
InChIKey: RJHILOFFZVZBHM-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 426.54, ALogP 4.08, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1)c1ccco1
InChIKey: ULWDBWHXYUCIPU-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 341.28, ALogP 3.29, HBA 6, HBD 2, PSA 127.62, QED 0.54
Compound (SMILES): Cn1nnnc1NCc1c(F)cccc1Cl
InChIKey: VSDCIULKKGWKEH-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 241.66, ALogP 1.61, HBA 5, HBD 1, PSA 55.63, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1
InChIKey: IKVOVMHXZLJYHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.46, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2NC(=O)c2ccccn2)cc1
InChIKey: XCGZZWLZVSIIFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.42, ALogP 4.55, HBA 5, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CCC(=O)O
InChIKey: LFEISPLBSPYFNH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 299.35, ALogP 2.29, HBA 5, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: MSQHJQRSGCIMCK-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 302.29, ALogP 2.49, HBA 5, HBD 2, PSA 101.7, QED 0.5
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: YEDPMDMBHUTFOD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.57, ALogP 0.94, HBA 8, HBD 2, PSA 127.17, QED 0.65
Compound (SMILES): C=CCSc1nc2c(c(=N)n1CC=C)C1CCCC1S2
InChIKey: VUVUFASFNOEOCF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.47, ALogP 3.57, HBA 5, HBD 1, PSA 41.67, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCCN1CCN(c2cccc(C)c2C)CC1
InChIKey: UFSCBEIKKIAHNC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.61, ALogP 3.58, HBA 5, HBD 1, PSA 57.58, QED 0.52
Compound (SMILES): O=C(O)CCN1C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C1=O
InChIKey: SLDQPXNWACFAGQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.44, ALogP 3.53, HBA 4, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)sc2c1
InChIKey: MYSCVOOQVVDIAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.58, ALogP 3.05, HBA 8, HBD 0, PSA 74.69, QED 0.59
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: USFFLMZLMGWCTL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.24, ALogP 4.56, HBA 4, HBD 2, PSA 80.57, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1O
InChIKey: ZFUKWTCEXLVUQZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.53, ALogP 3.84, HBA 5, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): Nc1cc(O)nc(SCc2nc3ccccc3n2Cc2ccccc2)n1
InChIKey: JACRPNDPBIJUJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.45, ALogP 3.45, HBA 7, HBD 2, PSA 89.85, QED 0.42
Compound (SMILES): CCCCc1c(O)nc(SCCC(=O)O)nc1O
InChIKey: CZALNVNAHRJHAX-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 272.33, ALogP 1.8, HBA 6, HBD 3, PSA 103.54, QED 0.51
Compound (SMILES): c1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIKey: JBVCEBBXSZWYMY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.4, ALogP 3.51, HBA 6, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O
InChIKey: BBQUYTRIRNUYGJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.44, ALogP 3.89, HBA 5, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: DJZIXMNKKSDCBD-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 243.27, ALogP 2.73, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): COc1ccnc(CSC(=N)Nc2ccccc2C(F)(F)F)c1
InChIKey: KZBDOOQOXRAPQK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n2nc(C)nc2c2ccccc21
InChIKey: DFSFHVXNVXSAPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.82, ALogP 2.65, HBA 7, HBD 1, PSA 90.52, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: HWCMTCIQLFGVGA-ZHACJKMWSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.41, ALogP 3.13, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)NCCC2=CCCCC2)c(OC)c1
InChIKey: IHAJMOQCLRFRAN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.44, ALogP 3.67, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1Nc1ccccc1)=NC1(CCCCC1)N=2
InChIKey: QBBSUSGXTURGDV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.37, ALogP 3.25, HBA 5, HBD 1, PSA 79.89, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
InChIKey: BTJRGXHSXSMEBD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 299.37, ALogP 1.79, HBA 2, HBD 1, PSA 56.41, QED 0.94
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2nc1O
InChIKey: DDYFSFPWRLZAMB-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 495.58, ALogP 4.54, HBA 6, HBD 2, PSA 98.66, QED 0.43
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NC3CCC(C)CC3)cc2c1C
InChIKey: BCUFYPCXVOTWAN-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 284.4, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.86
Compound (SMILES): Cc1cc2ncn(C(=O)N3CCCCC3)c2cc1C
InChIKey: FTZPWGVZJBQSLH-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 257.34, ALogP 3.11, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): O=C(COC(=O)Cc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1
InChIKey: UMIZGYKUUFZMGA-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 414.29, ALogP 5.38, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COc1cc(-c2nnc(CSc3nnc(Nc4ccc(C(C)C)cc4)s3)o2)cc(OC)c1OC
InChIKey: RAIOPVNVVOYZBU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 499.62, ALogP 5.77, HBA 11, HBD 1, PSA 104.42, QED 0.27
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nn2cccnc2c1Cl
InChIKey: YQSUKZHKYAPMIF-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 330.73, ALogP 2.04, HBA 6, HBD 1, PSA 77.75, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c(C)s1
InChIKey: JYZOFQKVYYSUSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.48, ALogP 2.58, HBA 5, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)s1
InChIKey: SPGSGJRWIYOHPP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 459.94, ALogP 3.07, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): CSc1nc(Sc2ccccc2)c2ccccc2n1
InChIKey: USQDUVMGYXEQIR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.41, ALogP 4.5, HBA 4, HBD 0, PSA 25.78, QED 0.4
Compound (SMILES): CC1(C)CC(=NOC(=O)c2ccccc2)CC(C)(C)N1O
InChIKey: GOAHXSWMTGPHHY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 290.36, ALogP 3.24, HBA 5, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): N#Cc1cnn2c(-c3ccccc3)ccnc12
InChIKey: JEIMLAZQABXLEV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.24, ALogP 2.27, HBA 4, HBD 0, PSA 53.98, QED 0.63
Compound (SMILES): CCc1cccc2c(C(=O)CSc3nncn3-c3ccccc3OC)c[nH]c12
InChIKey: YEWDAPWVIYVWDC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.48, ALogP 4.29, HBA 6, HBD 1, PSA 72.8, QED 0.38
Compound (SMILES): CCCCCn1c(S(=O)(=O)O)nc2ccccc21
InChIKey: NSLTXAOZHMNKPE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.34, ALogP 2.47, HBA 4, HBD 1, PSA 72.19, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(-c3cccs3)n2)cc1OC
InChIKey: QVNVLXWIMKMRFP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.33, ALogP 3.48, HBA 6, HBD 0, PSA 57.38, QED 0.74
Compound (SMILES): O=C(CNC1=NC(=O)C(c2ccccc2)(c2ccccc2)N1)NCc1ccc(F)cc1
InChIKey: AETNQVLLAQZXEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.46, ALogP 2.46, HBA 4, HBD 3, PSA 82.59, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(C)(C)OC2
InChIKey: CNLIQGBDBKNEHZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.41, ALogP 3.12, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1ccc(OCCSCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1
InChIKey: QDIASWZDPXRZOM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.97, ALogP 5.46, HBA 6, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: USBIXQBASMFOEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.45, ALogP 3.67, HBA 6, HBD 1, PSA 97.6, QED 0.48
Compound (SMILES): CC(=O)Nc1ccccc1N(CC(O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: JYQZSPGFIJFHSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 527.65, ALogP 5.32, HBA 5, HBD 2, PSA 91.64, QED 0.29
Compound (SMILES): N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: PGOHATIVOGTPOK-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 458.46, ALogP 1.49, HBA 10, HBD 1, PSA 171.44, QED 0.58
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: WZHWARRFZKMLCQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.6, ALogP 3.77, HBA 6, HBD 0, PSA 64.01, QED 0.66