lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(N)=O)cc1
InChIKey: MEZXBUQUGPNDHP-HTXNQAPBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.44, ALogP 3.56, HBA 7, HBD 2, PSA 131.28, QED 0.29
Compound (SMILES): CN(C)CCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIKey: TWRPZXXICFBNEP-OQKWZONESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.51, ALogP 3.69, HBA 6, HBD 2, PSA 117.72, QED 0.21
Compound (SMILES): COC(=O)c1cc(C#N)c(Oc2ccc(OC)cc2)nc1C
InChIKey: DXPBGLFCLKCOFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.3, ALogP 2.85, HBA 6, HBD 0, PSA 81.44, QED 0.81
Compound (SMILES): N#CN=C(Nc1ccccc1F)SCc1ccc(C(=O)O)cc1
InChIKey: OQABHGKNPDJRBB-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 329.36, ALogP 3.71, HBA 4, HBD 2, PSA 85.48, QED 0.51
Compound (SMILES): Cn1cc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cn1
InChIKey: MDPPLIHLIRGEAI-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 356.47, ALogP 2.58, HBA 6, HBD 1, PSA 67.98, QED 0.89
Compound (SMILES): Cc1ccc(CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCC4)cc32)cc1
InChIKey: NPAXXJJPBNRZOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 4.33, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: OHLMTMVIJJPTHW-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 513.26, ALogP 3.03, HBA 5, HBD 3, PSA 113.06, QED 0.5
Compound (SMILES): CCCn1c(N)c(N(C)C)c(=O)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O
InChIKey: VLTBDCMXXRHWLR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.4, ALogP 1.61, HBA 8, HBD 2, PSA 111.59, QED 0.69
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(=O)NC2CC2)O[C@@H](OCCCCO)C1
InChIKey: LFXWGROAGFZTCB-SWLSCSKDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.42, ALogP 2.35, HBA 4, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): COC(=O)c1ccc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(C)cc2)cc1
InChIKey: QQXYVCDNGJFOJM-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 361.4, ALogP 3.56, HBA 4, HBD 1, PSA 75.29, QED 0.72
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1Cl
InChIKey: HNRQHDZFOFVQQL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.9, ALogP 0.65, HBA 5, HBD 1, PSA 100.62, QED 0.76
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2
InChIKey: DXCJOVYKWBFLDA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.32, ALogP 2.22, HBA 5, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): CCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FHXNAZHQASAFKK-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 493.57, ALogP 1.26, HBA 10, HBD 1, PSA 110.39, QED 0.4
Compound (SMILES): CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc1c(C)nc(O)nc1O
InChIKey: HGCRUQFTBNTXMS-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 398.49, ALogP 3.65, HBA 7, HBD 3, PSA 108.23, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N2)cc1
InChIKey: GJOZCHSGDCFAAK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69555 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 240.28, ALogP 0.42, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Fc1ccccc1C(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1
InChIKey: NPFJSHWFQCKVOT-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 486.55, ALogP 3.5, HBA 8, HBD 0, PSA 68.54, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ccccc3N)CC2)cc1
InChIKey: WQMDXGBVGXQQNI-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 357.48, ALogP 2.72, HBA 5, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC(C)C(=O)OC)cc12
InChIKey: XRVSJLSOULINGX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.36, ALogP 2.6, HBA 6, HBD 0, PSA 66.76, QED 0.79
Compound (SMILES): COCCNS(=O)(=O)c1cc(F)ccc1OC
InChIKey: RLBNHXNBYKUEQY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.29, ALogP 0.76, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)N3CCCCCC3)c(C)c2c1
InChIKey: OAWYTRJPZCXJJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.52, ALogP 3.79, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(N)=O)ccc2C)cc1
InChIKey: IATVQFUORIUUJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.37, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: ANWDFIUWRLUYRM-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 361.4, ALogP 3.29, HBA 5, HBD 1, PSA 65.26, QED 0.61
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)o1
InChIKey: LEXZLWRUNKRDDR-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.4, ALogP 3.46, HBA 8, HBD 0, PSA 82.52, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: JIZQVCCGYGPFNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.56, ALogP 4.59, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1cccnc1
InChIKey: ZCTWJVXHNXZSJA-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 480.55, ALogP 4.81, HBA 7, HBD 0, PSA 81.23, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCC1CCCO1
InChIKey: CEPBTCZQUHAZGM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.63, ALogP 3.39, HBA 9, HBD 1, PSA 91.04, QED 0.38
Compound (SMILES): COc1cccc(CN2CCN(C(=O)C3CCC(=O)N(C4CCCC4)C3)CC2)c1
InChIKey: VKIVTSMWYOIUHM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.54, ALogP 2.52, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): C=CCn1c(CCCNC(=O)CCC)nc2ccccc21
InChIKey: NGZCABVNXQEMSG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.39, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): CC1CCCN(C(=O)COc2ccc3c(c2)OCO3)C1
InChIKey: BIKOCNNLAKEMDA-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 277.32, ALogP 2.05, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1
InChIKey: WYJFMWKLPXSHKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.55, ALogP 4.1, HBA 5, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): Cn1cnnc1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIKey: QTHJCYUXCGFVME-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.74, ALogP 3.67, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): C=C(C)CSc1nc(C)c(Cc2ccccc2)c(O)n1
InChIKey: AOOKITDNAXCKOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.4, ALogP 3.75, HBA 4, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c2CO1
InChIKey: QEHZEDZEGNETNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.52, ALogP 2.95, HBA 6, HBD 0, PSA 64.55, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc1cccc2ccccc12
InChIKey: DXSQZEOVGBXCAF-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 405.45, ALogP 3.72, HBA 4, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QEOBQSSDZWICIO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.41, ALogP 1.96, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccccc1C)c1ccccc1
InChIKey: WGOCFJRMQBSWFC-LTGZKZEYSA-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 401.46, ALogP 4.73, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): Cc1ccsc1/C=C1\SC(N2CC(C)OC(C)C2)=NC1=O
InChIKey: CXSCXXJSWFBCQD-MLPAPPSSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.46, ALogP 3.14, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIKey: KDQMODUNGTWEAT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Cc1cc(C)c2cc(C=O)c(Cl)nc2c1
InChIKey: DIMGKYRNZAHUIS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 17079 nM (pChEMBL 4.769999980926514)
Descriptors: MW 219.67, ALogP 3.32, HBA 2, HBD 0, PSA 29.96, QED 0.54
Compound (SMILES): O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NCCN1CCOCC1
InChIKey: PLZKKYMZPVPGOK-WYMLVPIESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.49, ALogP 0.37, HBA 6, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): Cc1ccc(NC(S)=NC(C)CCc2ccccc2)cc1C
InChIKey: OZDKLSXJLYJSQW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.48, ALogP 5.02, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c32)c1C
InChIKey: RNVZUVNBAQPUSW-IBGZPJMESA-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 399.44, ALogP 3.54, HBA 5, HBD 2, PSA 109.75, QED 0.64
Compound (SMILES): CCOc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIKey: XPDLBMFYTFUHOC-BOPFTXTBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.41, ALogP 4.04, HBA 6, HBD 1, PSA 76.07, QED 0.8
Compound (SMILES): COc1ccc(N=C(S)Nc2ccccc2)c(OC)c1
InChIKey: SXBQYNMIGKPEMS-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 288.37, ALogP 3.73, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c(C#N)c1C
InChIKey: SSOPJEYHIRYURX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.5, ALogP 3.02, HBA 9, HBD 2, PSA 133.65, QED 0.43
Compound (SMILES): Cc1ccc(CN2C(=O)CSC2c2cccnc2)cc1
InChIKey: PRRNFGBWIWPXRX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.38, ALogP 3.16, HBA 3, HBD 0, PSA 33.2, QED 0.87
Compound (SMILES): CCCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1
InChIKey: GCNOCFSUJHEVHN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.51, ALogP 1.91, HBA 7, HBD 2, PSA 131.11, QED 0.54
Compound (SMILES): CNC(=O)Nc1cc(C)nn1C
InChIKey: ILNYJNNAHWOTDX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 168.2, ALogP 0.48, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC#N)cc1
InChIKey: LOGCDTPZMHGKMP-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 402.48, ALogP 4.62, HBA 7, HBD 0, PSA 72.96, QED 0.42
Compound (SMILES): O=C(CSc1ncccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: IVLZFCSESPBVRZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.37, ALogP 3.91, HBA 4, HBD 1, PSA 67.26, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(Sc2n[nH]c(C(F)(F)F)n2)nc1
InChIKey: KBAJBABISRBPCN-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 314.21, ALogP 3.39, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2nc2n1CCC2
InChIKey: RWGVSPYCNFLJRK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.34, ALogP 3.07, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): C[C@H](C(=O)NCc1ccccc1)C(=O)c1ccccc1
InChIKey: GGIGDISRZFQVLL-ZDUSSCGKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3
InChIKey: VTRFYCAOKBNLIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.47, ALogP 1.69, HBA 7, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1
InChIKey: GINZKTFRQJQSFJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 539.43, ALogP 3.75, HBA 7, HBD 3, PSA 122.56, QED 0.39
Compound (SMILES): CC1SC(NC(=O)c2ccco2)=NC1=O
InChIKey: FDLRGFCBXMSKBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.24, ALogP 1.03, HBA 4, HBD 1, PSA 71.67, QED 0.77
Compound (SMILES): Cc1nc2ccc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cc2s1
InChIKey: MBIQBYWBAYEXEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.46, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): COc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1
InChIKey: QZIUYCNGANKWHR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.4, ALogP 2.5, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Brc1ccc(CN2C3=NCCCN3c3ccccc32)cc1.Cl
InChIKey: VMCFJIBXGSVUAX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.24, ALogP 4.04, HBA 3, HBD 0, PSA 18.84, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)cc1OC
InChIKey: FEMGCABIWSZTCY-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 392.5, ALogP 5.05, HBA 5, HBD 0, PSA 47.73, QED 0.59
Compound (SMILES): CC(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCCN1CCOCC1
InChIKey: SFFTUTKBEUQLFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.92, ALogP 2.54, HBA 6, HBD 1, PSA 81.01, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1
InChIKey: AEEGDDJJWBKLDF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 1.2, HBA 5, HBD 3, PSA 99.35, QED 0.7
Compound (SMILES): O=Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1
InChIKey: LTDCPGJYBBEHIM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.27, ALogP 2.87, HBA 5, HBD 0, PSA 78.67, QED 0.34
Compound (SMILES): O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2
InChIKey: OMJMGUCMGPLKJO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.35, ALogP 1.78, HBA 6, HBD 0, PSA 73.66, QED 0.77
Compound (SMILES): C=CCn1c(SCCN2CCCC2)nc2c3ccccc3nc-2c1O
InChIKey: VPYSVRLMZYLDML-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.48, ALogP 3.62, HBA 6, HBD 1, PSA 54.18, QED 0.42
Compound (SMILES): Oc1cc(CSc2ccccn2)nc(O)n1
InChIKey: CPUPDLKSBBVRCC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.27, ALogP 1.58, HBA 6, HBD 2, PSA 79.13, QED 0.79
Compound (SMILES): COc1cc(C(=O)NCCCOC(C)C)ccc1OC1CCN(C(C)=O)CC1
InChIKey: KCMJTVPYPHBVOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 2.63, HBA 5, HBD 1, PSA 77.1, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1
InChIKey: PODIWNPITGSWDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.45, ALogP 2.14, HBA 6, HBD 2, PSA 92.57, QED 0.73
Compound (SMILES): CCOc1ccc(N(C(=O)c2cnsn2)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
InChIKey: INJLUQBOLRTOMB-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 465.58, ALogP 4.17, HBA 7, HBD 1, PSA 97.31, QED 0.54
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1OC
InChIKey: JLOSNFHQVDBULL-XMHGGMMESA-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 497.58, ALogP 6.18, HBA 7, HBD 1, PSA 86.47, QED 0.28
Compound (SMILES): CCn1c(C)c(C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21
InChIKey: JUXSRXVPINDANM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.54, ALogP 4.76, HBA 3, HBD 0, PSA 42.31, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(Nc3ccc(OC)cc3)nc2c1
InChIKey: DNHWJRGMILYRDW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.45, ALogP 3.61, HBA 6, HBD 1, PSA 84.67, QED 0.68
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c1
InChIKey: BEMTWUCUQDFRTC-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 434.5, ALogP 3.87, HBA 7, HBD 1, PSA 90.89, QED 0.45
Compound (SMILES): CCC(C)N(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccco1
InChIKey: XMTPQFVIDNVFEX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.48, ALogP 3.57, HBA 6, HBD 1, PSA 88.33, QED 0.61
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1
InChIKey: OLHBAWYWTDEGNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.34, ALogP 2.59, HBA 6, HBD 1, PSA 90.39, QED 0.72
Compound (SMILES): CC(=O)OC1COC(n2ccc3ccccc32)C(OC(C)=O)C1OC(C)=O
InChIKey: WUXBRHMRVLRHAA-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 375.38, ALogP 1.97, HBA 8, HBD 0, PSA 93.06, QED 0.6
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cccc1[N+](=O)[O-]
InChIKey: RHTBBNPYWSVLLI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.46, ALogP 2.61, HBA 6, HBD 2, PSA 127.64, QED 0.52
Compound (SMILES): Cc1nnc(SC(C)C(=O)Nc2ccc(Cl)cn2)n1Cc1ccccc1
InChIKey: UZEZAXHBIDRIDU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.9, ALogP 3.8, HBA 6, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): Cc1ccc(C(OCC(O)CN2CCCCC2CO)c2ccccc2)cc1
InChIKey: JIYCCBNQEPXSNK-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 369.51, ALogP 3.31, HBA 4, HBD 2, PSA 52.93, QED 0.75
Compound (SMILES): O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1
InChIKey: MGEVNJVFEUWDKZ-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 303.77, ALogP 3.36, HBA 5, HBD 0, PSA 47.26, QED 0.55
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2cc(F)ccc2OC)C1
InChIKey: UAOXMBXHKRTTPI-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 374.41, ALogP 3.43, HBA 5, HBD 0, PSA 72.64, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CNCC2COc3ccccc3O2)c1.O=C(O)C(=O)O
InChIKey: AURYYSARAPVTBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.45, ALogP 1.87, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CS(=O)(=O)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: SAMQBRCYETZYQM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.72, ALogP 1.71, HBA 4, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): Cc1cc2c(cc(C(=O)OC(C(=O)NCC3CCCO3)C(C)C)n2C)o1
InChIKey: MIFOMLKDBYKSDC-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 362.43, ALogP 2.56, HBA 6, HBD 1, PSA 82.7, QED 0.8
Compound (SMILES): COc1cc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: QEMLGICHKQXJJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.51, ALogP 4.72, HBA 7, HBD 1, PSA 77.46, QED 0.54
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: CYELZBNAKRZZAW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.31, ALogP 6.66, HBA 5, HBD 1, PSA 68.02, QED 0.34
Compound (SMILES): O=C(CCCc1ccccc1)NCCCN1CCOCC1
InChIKey: VKONPXAMDLECPK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.41, ALogP 1.85, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccc2O)cc(N2CCOCC2)c2nonc12
InChIKey: NDPMCDKMIPITBX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.33, ALogP 2.42, HBA 9, HBD 2, PSA 126.79, QED 0.41
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCc2ccccc2C1
InChIKey: UJNRTIQEQOJPAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.78, ALogP 4.02, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: XZKZCTJBSMXBJI-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 477.61, ALogP 3.56, HBA 6, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): CC1=CSC2=NC(=O)/C(=C/c3cccc(OC(=O)c4ccco4)c3)C(=N)N12
InChIKey: OVHWRHWRXIXNSQ-UWRFPUSRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.4, ALogP 3.67, HBA 6, HBD 1, PSA 95.96, QED 0.5
Compound (SMILES): C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1
InChIKey: GJPOXALQPDVBQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.95, ALogP 1.88, HBA 5, HBD 1, PSA 78.95, QED 0.7