lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: XRQVSXRVHPBJET-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 462.55, ALogP 3.85, HBA 6, HBD 0, PSA 72.22, QED 0.53
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2C)c(O)c2ccccc21
InChIKey: IQXRVKPAGTURSD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 3.68, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): CCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O
InChIKey: ULKGVHIDYFNDPJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.36, ALogP 2.29, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): O=C(NC(=S)N1CCc2ccccc21)c1ccco1
InChIKey: UYYYUHGQCPCTGK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.33, ALogP 2.36, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): CCCCCNCC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC
InChIKey: XEZHFHZHTSXRSJ-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.39, ALogP 3.45, HBA 4, HBD 2, PSA 59.59, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2ccccc2n1
InChIKey: CGQDCEVGXBBXCO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.45, ALogP 4.46, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C1CCN(C(=O)Nc2ccccc2Cl)N1
InChIKey: HIAIDYWZASHGFS-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 239.66, ALogP 1.61, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(NN=Cc1c(O)ccc2ccccc12)c1ccc[n+](CCO)c1.[Cl-]
InChIKey: SNDQMFSNJSSHKJ-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 336.37, ALogP 1.59, HBA 4, HBD 3, PSA 85.8, QED 0.38
Compound (SMILES): CC(C)=C1Cc2ccccc2C1=O
InChIKey: ACHKLMSVYVYVNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 172.23, ALogP 2.76, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): O=C1NC(=S)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1
InChIKey: NYGLSIBLLIHMHR-KPKJPENVSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 332.36, ALogP 3.98, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(c3nc4ccccc4o3)CC2)cc1
InChIKey: IHIFMRLEAMAWKJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.46, ALogP 4.09, HBA 4, HBD 0, PSA 49.58, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)C2(c3cccs3)CCOCC2)n1
InChIKey: ILQFXAXIQXOFLT-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 302.4, ALogP 3.14, HBA 4, HBD 1, PSA 51.22, QED 0.95
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JZHQJQIPHGPUGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.35, ALogP 3.3, HBA 5, HBD 1, PSA 90.7, QED 0.64
Compound (SMILES): Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: OFROOTRGANQQEP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 460.58, ALogP 2.59, HBA 7, HBD 1, PSA 93.41, QED 0.63
Compound (SMILES): COc1cc(Cl)c(NS(=O)(=O)c2c(C(=O)N3CCCC3)c(C)n(C)c2C)c(OC)c1
InChIKey: UETZFLMJNVVBSB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.96, ALogP 3.35, HBA 6, HBD 1, PSA 89.87, QED 0.72
Compound (SMILES): COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIKey: CKUQSDRZKMUIRQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.5, ALogP 2.64, HBA 6, HBD 0, PSA 77.54, QED 0.63
Compound (SMILES): CN(C)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIKey: ZIFUVKCRSHMXHZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 254.29, ALogP 1.89, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c(C)c1
InChIKey: PMHDEKPSSFITSW-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 2.99, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QNYFBZSGIGWVBR-JTQLQIEISA-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 280.28, ALogP 1.23, HBA 4, HBD 3, PSA 127.36, QED 0.55
Compound (SMILES): Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCCCC3
InChIKey: XTCVGXJEWAQVTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 3.46, HBA 5, HBD 0, PSA 39.82, QED 0.65
Compound (SMILES): CCNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: LVRIWUAOPNEYRV-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 246.34, ALogP 2.87, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: LVNFBDJGIHFGID-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.38, ALogP 1.89, HBA 4, HBD 2, PSA 103.78, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3cccc(C)c3)o2)cc1
InChIKey: AQBKKIJDBGDJKV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.43, ALogP 4.24, HBA 6, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: LZCOHSXIXHFECP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.38, ALogP 0.25, HBA 9, HBD 1, PSA 117.22, QED 0.63
Compound (SMILES): CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1C
InChIKey: BCOKENSPGQCKLE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.47, ALogP 1.28, HBA 8, HBD 2, PSA 102.14, QED 0.59
Compound (SMILES): CCOCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: OZSXLZQHKUSEAK-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 285.34, ALogP 3.24, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C
InChIKey: DRICVWLLXKSHNA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.54, ALogP 2.81, HBA 8, HBD 1, PSA 115.84, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(-n2nnc(SCC(=O)Nc3ccccc3)n2)c1
InChIKey: HSMZGYSYXRXLCF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.42, ALogP 2.35, HBA 7, HBD 2, PSA 101.8, QED 0.65
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N2CCCCC2)c(C)o1
InChIKey: LFTWSVNFVNPBOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.48, ALogP 2.89, HBA 5, HBD 0, PSA 80.48, QED 0.8
Compound (SMILES): Cc1ccc(COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1
InChIKey: MXILKGGJBABLTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.44, ALogP 4.91, HBA 2, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(NCc1ccccn1)Nc1cccc(F)c1
InChIKey: DRSNFAFVEONFKF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.26, ALogP 2.54, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Fc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1
InChIKey: NUBKPQCVDFSERI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.79, ALogP 5.09, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)CC(C)O1
InChIKey: NSUYAXUBKNNXTB-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 531.62, ALogP 2.33, HBA 8, HBD 2, PSA 147.66, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)NC(C)C)n1
InChIKey: BYNBDKAFORUJTG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.84, ALogP 2.75, HBA 5, HBD 2, PSA 79.9, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: HYTLUKJIYJEYLQ-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 323.31, ALogP 4.29, HBA 4, HBD 3, PSA 115.11, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)sc2ncnc(N3CCC(C)CC3)c12
InChIKey: LOVAWYKWGOZDSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.64, ALogP 5.33, HBA 5, HBD 0, PSA 49.33, QED 0.54
Compound (SMILES): COc1cc2nc(O)c(C(=O)NCCCN3CCOCC3)c(O)c2cc1OC.Cl
InChIKey: MMOUKGVFFLRXKY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14980 nM (pChEMBL 4.820000171661377)
Descriptors: MW 391.42, ALogP 1.12, HBA 8, HBD 3, PSA 113.38, QED 0.6
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc2c(c1)OCCO2
InChIKey: AFSDHMBEJDMIIF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.81, ALogP 3.65, HBA 6, HBD 1, PSA 49.17, QED 0.72
Compound (SMILES): COc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YIMSPZSPOCILQU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.44, ALogP 3.45, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CC1(C)CC(CCNCc2ccc3c(c2)OCO3)(Cc2ccccc2)CCO1.Cl
InChIKey: DJUZSOXWQMTYTB-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 381.52, ALogP 4.71, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): N#Cc1c(NC(=O)Cn2c(=O)oc3ccccc32)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: RWKGLAAFPMCMRK-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 435.44, ALogP 5.03, HBA 6, HBD 1, PSA 101.17, QED 0.42
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)cc1
InChIKey: PJWDILJELKDKID-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.52, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)c1
InChIKey: OYBFKXJCLJHRCG-DEDYPNTBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.46, ALogP 3.89, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1
InChIKey: WMMKYCRYHFISTQ-LGMDPLHJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 2.06, HBA 4, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCN(Cc5ccccc5)CC4)c3c2c1
InChIKey: GKMXWTJHUDLKQM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.51, ALogP 3.23, HBA 6, HBD 1, PSA 80.37, QED 0.49
Compound (SMILES): CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccc(C)cc1
InChIKey: FSKYBLYVPPNARE-AQTBWJFISA-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 355.39, ALogP 2.05, HBA 7, HBD 1, PSA 85.82, QED 0.84
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1Cl)NC1CCCCCC1
InChIKey: YFHISLKMZYZBIL-VAWYXSNFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.83, ALogP 3.74, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)CN=C(S)N(Cc2ccccc2)Cc2ccccc2F)cc1
InChIKey: CNCBMVFXKFLFMM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.57, ALogP 4.74, HBA 2, HBD 2, PSA 44.7, QED 0.31
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1
InChIKey: BWGUCWREJGOHMD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.37, ALogP 1.86, HBA 6, HBD 2, PSA 87.07, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: ZLPWXVRACXNZGE-YVLHZVERSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.36, ALogP 2.06, HBA 7, HBD 1, PSA 89.35, QED 0.57
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2cc(Cl)ccc2Cl)no1
InChIKey: MFPCELLTBQNYPE-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 313.18, ALogP 4.43, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1cccc2cc(-c3cn4ccc(C)cc4n3)c(=O)oc12
InChIKey: NYAOAZSYFFXXSZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 7851.33 nM (pChEMBL 5.110000133514404)
Descriptors: MW 306.32, ALogP 3.42, HBA 5, HBD 0, PSA 56.74, QED 0.53
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIKey: PYEXRXZPKBZQMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.59, ALogP 3.01, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CC(CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1)c1ccccc1
InChIKey: MBELHNVTEVEZOM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.54, ALogP 4.45, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)C1
InChIKey: NLHBEGYMXYVADH-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 387.44, ALogP 1.55, HBA 6, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CC(=O)c1ccc2noc(-c3ccc(C)cc3)c2c1
InChIKey: BFDRTFJBJCJMOB-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 251.28, ALogP 4.01, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): O=C(NCCCn1ccnc1)Nc1cccc2ccccc12
InChIKey: SFQCQHCMFGPPMT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.36, ALogP 3.25, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)Nc3ccc(OC)nc3)coc2c1
InChIKey: ZBZLLOJEBPRZMC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 3.03, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCC(=O)O
InChIKey: CILFZGCNSJVUNB-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 289.29, ALogP 2.21, HBA 4, HBD 2, PSA 96.61, QED 0.84
Compound (SMILES): Cc1c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2c1ccc1ccccc12
InChIKey: LQHXIHRCPQYPDL-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 438.46, ALogP 3.34, HBA 6, HBD 2, PSA 128.7, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1
InChIKey: PKALNAWCDHCVOB-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 421.55, ALogP 4.55, HBA 6, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2F)Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: OWGGRZAOGXBSTA-QJOMJCCJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.49, ALogP 3.34, HBA 5, HBD 0, PSA 65.98, QED 0.56
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1nccs1
InChIKey: FGMMGKGQLPUUFV-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 301.17, ALogP 2.37, HBA 5, HBD 1, PSA 59.81, QED 0.95
Compound (SMILES): O=C(Nc1ccon1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: RYUNNBLJVWJWEY-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 353.38, ALogP 2.24, HBA 5, HBD 1, PSA 92.51, QED 0.91
Compound (SMILES): CCNC(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIKey: HJOKNADPLBGQDY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.37, ALogP 3.34, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3ncn12
InChIKey: MBXQOZNRJDGWHA-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 247.26, ALogP 2.4, HBA 4, HBD 0, PSA 47.26, QED 0.35
Compound (SMILES): Cc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1
InChIKey: USJXMCSUZLYPBD-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 357.21, ALogP 4.1, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)Cc2ccccc2)sc2c1CCCC2
InChIKey: ZCZPRGVPKCAUNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.5, ALogP 3.75, HBA 5, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: WGHZJKHVMKWKCE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.26, ALogP 3.2, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CCC(C)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: WAVIFUQRLJDUAX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.37, ALogP 3.81, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): NC(=O)C1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1
InChIKey: BBYBTHWBPBGNNI-DHZHZOJOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.51, ALogP 3.52, HBA 6, HBD 1, PSA 106.5, QED 0.61
Compound (SMILES): Cc1nc(SCc2ccc(Cl)cc2)ncc1C(=O)O
InChIKey: LIFUTKWPRTXTIE-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 294.76, ALogP 3.43, HBA 4, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): COc1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: PZCDNWLGSCLQCC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 259.33, ALogP 3.12, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): CCc1ccc(CN(C)C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)cc1
InChIKey: BUCKZTIAJDQACD-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 417.47, ALogP 3.67, HBA 7, HBD 0, PSA 86.28, QED 0.43
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c(C3(O)C(=O)Nc4ccc(F)cc43)c2N)n1
InChIKey: GPMRWLZQHCWMJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.37, ALogP 1.5, HBA 7, HBD 3, PSA 118.95, QED 0.63
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1
InChIKey: YOCRORKHSQAFIO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.94, ALogP 4.74, HBA 3, HBD 1, PSA 65.3, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(CCCc3nc4cc(C)ccc4[nH]3)nc2c1
InChIKey: KWGYADUYGKCUOA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 304.4, ALogP 4.23, HBA 2, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): N=C1c2ccccc2CN1c1ncccn1
InChIKey: HTTYAYZETLQAPM-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 210.24, ALogP 1.82, HBA 3, HBD 1, PSA 52.87, QED 0.78
Compound (SMILES): COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC
InChIKey: SAADZRJBOQGELC-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 382.42, ALogP 2.88, HBA 5, HBD 3, PSA 92.81, QED 0.63
Compound (SMILES): COc1ccc(C2SCC(=O)N2C)cc1
InChIKey: PURQVLJNJNMXCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.3, ALogP 1.9, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1
InChIKey: MLRXWJOACCMPQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.43, ALogP 3.26, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCO)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: GIAPQSNCTCTTML-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.88, ALogP 1.61, HBA 8, HBD 1, PSA 82.05, QED 0.51
Compound (SMILES): CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO
InChIKey: UADHBLLUIWPXPO-MOMDTQCHSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 587.51, ALogP 4.27, HBA 7, HBD 1, PSA 80.7, QED 0.47
Compound (SMILES): CC(CN1CCCC1)OC(=O)c1ccc(F)cc1.Cl
InChIKey: RTFAISQOEVWOAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.3, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cn1ncc(Br)c1C(=O)NC1CCCCCCC1
InChIKey: NQMHQXOMABYIMU-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 314.23, ALogP 3.03, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=S(=O)(c1ccccc1)c1ncc(C(F)(F)F)cc1O
InChIKey: WVRLXMOLXLRHOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.26, ALogP 2.64, HBA 4, HBD 1, PSA 67.26, QED 0.93
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: HGCSTPUTWFHMMU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.48, ALogP 2.77, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nn1cnc2ccccc2c1=O
InChIKey: JSUJTFFPPUMMHW-MDZDMXLPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.76, ALogP 2.83, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CSc1ccc(NC(=O)/C=C/C(=O)O)cc1
InChIKey: ORZNNXPBJMLVIW-VOTSOKGWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.28, ALogP 1.99, HBA 3, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIKey: YQNOQZALLOQMPY-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 319.41, ALogP 3.96, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CC(C)N1CCN(Cc2cccc(-n3cccn3)c2)CC1CCO
InChIKey: KNBYILAFITVCIW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 328.46, ALogP 2.15, HBA 5, HBD 1, PSA 44.53, QED 0.88