lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1
InChIKey: UPUVGXCCEJUGMF-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 371.46, ALogP 1.9, HBA 6, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: VQMAYVCVACROJN-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  80800 nM (pChEMBL 4.0929999351501465)
Descriptors: MW 450.58, ALogP 2.8, HBA 5, HBD 1, PSA 100.62, QED 0.7
Compound (SMILES): COc1ccc(C(C)=O)c(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1
InChIKey: WEBIAXMNJZOOHJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.6, ALogP 5.26, HBA 9, HBD 0, PSA 73.78, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1
InChIKey: PIZNSDUDDWGPBN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 255.32, ALogP 3.65, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): N=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1
InChIKey: MXWMURAWIXCINV-UHFFFAOYSA-N
Target: Citrate synthase, peroxisomal (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08679
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically CIT2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488818, AID488825]
Measurement: EC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 329.21, ALogP 3.94, HBA 4, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccc(Cl)cc2)CO1
InChIKey: GTMNRQVYUQDJKF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 498.99, ALogP 4.13, HBA 8, HBD 2, PSA 102.25, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(F)cc1
InChIKey: LQPMLUBTXKQRMG-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5113 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.34, ALogP 3.11, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MUUTVZWWVWAYOG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.43, ALogP 1.84, HBA 5, HBD 2, PSA 104.39, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
InChIKey: MFSYFHUMFWOSKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.93, ALogP 5.03, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): O=C(CCc1nnc(CCCc2ccccc2)o1)N1CCCCCC1
InChIKey: OCKLMHBHABMRTN-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 341.45, ALogP 3.58, HBA 4, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(Cl)cc3)n2)cc1
InChIKey: JRMBIIGCCCXAQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 545.04, ALogP 4.37, HBA 7, HBD 1, PSA 102.24, QED 0.34
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: FAIVIYCNLYZSDO-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 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)NC3(C)CC2c2ccccc2O3)c(OC)c1OC
InChIKey: OWUWZAVJFQJYSL-MLMNZMEOSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69562 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 423.47, ALogP 3.95, HBA 6, HBD 2, PSA 86.25, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCC2)cc1)c1cnccn1
InChIKey: PYEJCSXBDOJYDC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.41, ALogP 1.95, HBA 5, HBD 2, PSA 101.05, QED 0.86
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1
InChIKey: WVUYTFSQXSEIEM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.55, ALogP 3.52, HBA 5, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): CCn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21
InChIKey: NNICEBGXNBPAPK-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 379.85, ALogP 4.21, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1
InChIKey: BALWREPCBJFBMX-KPKJPENVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.43, ALogP 3.12, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): COc1cc(/C=C2/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O
InChIKey: NNEISHOSUXHQKQ-NSIKDUERSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.41, ALogP 3.17, HBA 7, HBD 2, PSA 142.25, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)c(N=Nc1cccc(C(=O)O)c1)c(O)n2C
InChIKey: MWOGDAARLMVLEO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.35, ALogP 4.4, HBA 6, HBD 2, PSA 96.41, QED 0.67
Compound (SMILES): Sc1nc(Cc2ccccc2)nc2ccccc12
InChIKey: UYYOSQDRLIXLIH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 252.34, ALogP 3.51, HBA 3, HBD 1, PSA 25.78, QED 0.56
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)CCSc3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1
InChIKey: BMAOTMVYJILACU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 487.51, ALogP 5.43, HBA 7, HBD 1, PSA 85.84, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccncc2)c(C)c1
InChIKey: LGKQKELVYYSUHI-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 290.39, ALogP 2.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)C1CC=CCC1C(=O)OCC(Cl)=C(Cl)Cl
InChIKey: PBIQABLDFFEHFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.73, ALogP 4.45, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Br)s1
InChIKey: UJWLKYFAYJYLOH-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 537.46, ALogP 5.72, HBA 5, HBD 0, PSA 77.9, QED 0.26
Compound (SMILES): [O-]/[N+](=C\c1ccncc1)c1ccc(Br)cc1
InChIKey: HSTOCXAKRBJINP-DHDCSXOGSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.12, ALogP 3.11, HBA 2, HBD 0, PSA 38.96, QED 0.37
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCOCC1
InChIKey: OJTAENFZDSBKNM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.35, ALogP 2.81, HBA 5, HBD 0, PSA 59.73, QED 0.72
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1
InChIKey: GJAUBUUBSNERBL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.45, ALogP 2.59, HBA 8, HBD 2, PSA 136.83, QED 0.5
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RFMPWFWZVBCNTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.49, ALogP 2.41, HBA 6, HBD 3, PSA 130.44, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: KTXSLDOATQLSNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.29, ALogP 4.2, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): Cc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1
InChIKey: PSUADNFSMJTTMQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.38, ALogP 4.45, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ALSXZIRSQXGVLV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.79, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C1CCCN1CCCNC(=S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: BYTKNYAFNWYZAU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.51, ALogP 3.73, HBA 3, HBD 3, PSA 56.4, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1
InChIKey: LFPXHKWMBLPDQD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 3.69, HBA 5, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): COC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: JGXNFHZQGMXIMT-BQYQJAHWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.31, ALogP 1.11, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): N#C/C(=C1\C(=O)Nc2ccccc21)c1nc2ccccc2s1
InChIKey: IJOAATFMNIWUIY-RVDMUPIBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5657.54 nM (pChEMBL 5.25)
Descriptors: MW 303.35, ALogP 3.68, HBA 4, HBD 1, PSA 65.78, QED 0.55
Compound (SMILES): c1ccc2c(CCNc3[nH]cnc4ncnc3-4)c[nH]c2c1
InChIKey: ZNHBCRGNNDKNGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.32, ALogP 2.44, HBA 4, HBD 3, PSA 82.28, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)ON=C2C)cc1
InChIKey: FANCHKKMSCVJOD-GXDHUFHOSA-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 = 1498.9 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.32, ALogP 2.85, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: KKGWPVYZUXQWQG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 393.53, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1
InChIKey: HESHMLIUAOHYMI-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 349.44, ALogP 1.63, HBA 5, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: UXSFMQBKNOKCDA-KPKJPENVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.49, ALogP 4.29, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CCOc1ccc(C2=NN=C(c3ccc(N4CCOCC4)cc3)c3cc(Br)ccc3N2)cc1
InChIKey: ZEJWRXCZDJUFSJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.42, ALogP 5.31, HBA 6, HBD 1, PSA 58.45, QED 0.51
Compound (SMILES): COc1cc(C2Nc3c(F)cccc3C3C=CCC32)cc(Br)c1OC
InChIKey: OSSFWALRIZNRFB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.28, ALogP 5.43, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1ccnc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: GXLBRIYEWMYESZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCC1
InChIKey: HCTYKISSDPTHCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.41, ALogP 2.32, HBA 5, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1ccc3ccccc3c1O)C2=O
InChIKey: KNHDMPKNOKJANK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.41, ALogP 2.77, HBA 4, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CC1CN(C(=O)N2c3ccccc3Sc3ccccc32)C(C)CC1=O
InChIKey: MDWDYOWWFHITDX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 352.46, ALogP 4.71, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)c(Cl)c1
InChIKey: YNXAVVKSGFKJBQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.21, ALogP 4.2, HBA 4, HBD 0, PSA 62.1, QED 0.82
Compound (SMILES): COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1COCC(F)(F)F
InChIKey: VUVBMRFFLDJIKB-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 510.55, ALogP 5.01, HBA 6, HBD 0, PSA 86.74, QED 0.48
Compound (SMILES): COc1ccc(CNCc2ccco2)cc1OCc1ccccc1.O=C(O)C(=O)O
InChIKey: FCISVWJPWIBXDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.39, ALogP 4.16, HBA 4, HBD 1, PSA 43.63, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: LYQFPSVRAQCCSU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.58, ALogP 4.56, HBA 6, HBD 2, PSA 87.22, QED 0.54
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4cc(Cl)ccc4o3)cc2)nc(OC)n1
InChIKey: FBYUIEROWJGGFE-ACCUITESSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 515.94, ALogP 3.74, HBA 10, HBD 2, PSA 145.54, QED 0.25
Compound (SMILES): Cc1cc(OC(=O)CNC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1
InChIKey: RWUFAEVJYHDDES-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 2.84, HBA 6, HBD 1, PSA 94.84, QED 0.52
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIKey: JWLOEFXJNKJBJY-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 289.26, ALogP 2.57, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)nc(OC)n1
InChIKey: SODLZNNUANPOJE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.91, ALogP 2.97, HBA 8, HBD 2, PSA 128.74, QED 0.48
Compound (SMILES): CSC1=Nc2sc3c(c2C2=NCCN12)CCCC3
InChIKey: LEIVYAXGUSIDBH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.42, ALogP 3.05, HBA 5, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): CCc1ccc(NC(=O)COc2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)cc2OC)cc1
InChIKey: QHTHXTYKIVJNTP-ZHZULCJRSA-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 452.51, ALogP 5.22, HBA 5, HBD 2, PSA 100.03, QED 0.36
Compound (SMILES): O=C(Oc1ccccc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: NSKAFWQIZLASTP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.43, ALogP 3.88, HBA 7, HBD 0, PSA 115.82, QED 0.24
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1OC
InChIKey: IFRAIJKJEOASFW-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 406.47, ALogP 4.27, HBA 7, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: XHVCNNBNWOTBRP-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 432.25, ALogP 3.52, HBA 5, HBD 0, PSA 80.75, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: NLGGOXYNCSGTOH-CSKARUKUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.48, ALogP 3.44, HBA 5, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1F
InChIKey: CWVRUDVYHGCAGU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.33, ALogP 3.68, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(Br)cc2)no1
InChIKey: XLMXTRXHLIKQFN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 17490 nM (pChEMBL 4.760000228881836)
Descriptors: MW 479.29, ALogP 5.27, HBA 6, HBD 1, PSA 96.78, QED 0.4
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)NCc1ccco1
InChIKey: UCAUFTLUBFRUPJ-RIYZIHGNSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 432.5, ALogP 1.22, HBA 6, HBD 2, PSA 111.96, QED 0.68
Compound (SMILES): CCc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc1
InChIKey: CRZICIRGTKAROR-YVLHZVERSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 344.39, ALogP 3.2, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccc(=O)oc3)ccc21
InChIKey: VVRUZFJDYVELAM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.36, ALogP 4.02, HBA 4, HBD 1, PSA 64.24, QED 0.62
Compound (SMILES): Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)oc2cc1C
InChIKey: XZONXVVPEJBJEW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.28, ALogP 6.03, HBA 4, HBD 1, PSA 68.27, QED 0.44
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccccc2O)n1
InChIKey: UGNZEUGYQBTRAX-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 474.3, ALogP 4.82, HBA 7, HBD 1, PSA 113.86, QED 0.42
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1ccccc1N1CCCCC1
InChIKey: YXSFDNTYXPBSRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.41, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: KFXJZDILTSMDFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.42, ALogP 4.36, HBA 3, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): CCc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1
InChIKey: AKVRTMYWOXCHIQ-MOSHPQCFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.41, ALogP 3.7, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1cccs1
InChIKey: VCTKYBRBZRZBGQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.48, ALogP 4.22, HBA 6, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): Cc1cc(C)nc(SCNC(=O)c2ccc(F)cc2)n1
InChIKey: SRCYLMQPESLCTJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 2.71, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1cccc(N=Nc2cnc(N)s2)c1
InChIKey: ULNIXBAKBYRJCA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 218.28, ALogP 3.45, HBA 5, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cc1
InChIKey: ILGKLUQMYOATNU-NTCAYCPXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.46, ALogP 4.41, HBA 6, HBD 1, PSA 99.13, QED 0.28
Compound (SMILES): CCOc1ccc(N(C(=O)c2ccccc2Cl)C2=NC(C)(C)CS2)cc1
InChIKey: GEYIXYNLWMZWSE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.92, ALogP 5.27, HBA 4, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3
InChIKey: XZJHMKMMWKCEGN-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 285.37, ALogP 2.88, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(SCC(=O)O)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1
InChIKey: VVQZEWVOOOTEQG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.57, ALogP 3.91, HBA 9, HBD 2, PSA 118.2, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2CO)cc1
InChIKey: ARAJZPPGAUPOAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.32, ALogP 2.83, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(C)cc1
InChIKey: TWNPPFNPUVSOFD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.47, ALogP 4.87, HBA 4, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: SLCLFCFWDHBVAX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.39, ALogP 2.93, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CCCOc1cccc(-c2cc(C(=O)NN=C(S)NCC)c3ccccc3n2)c1
InChIKey: YHHRQXSHKHJEAT-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 408.53, ALogP 4.23, HBA 4, HBD 3, PSA 75.61, QED 0.24
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc([N+](=O)[O-])o4)cc3)sc2c1
InChIKey: OKUDLRWYVQPPKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 3533.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.43, ALogP 4.57, HBA 8, HBD 1, PSA 124.57, QED 0.27
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC(C)C)cc2)cc1OC
InChIKey: JSDVJMOIUAOCKP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 437.56, ALogP 5.94, HBA 4, HBD 1, PSA 39.72, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(N=O)c2NO)cc1
InChIKey: CYWOQMBDVZMPPE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.2, ALogP 2.85, HBA 6, HBD 2, PSA 87.72, QED 0.61
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccco2)[nH]n1
InChIKey: VNCRDZGBWFUPGH-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 226.24, ALogP 3.04, HBA 3, HBD 2, PSA 62.05, QED 0.71
Compound (SMILES): CCCCc1ccc(/C=C(\C#N)C(N)=S)s1
InChIKey: SBUVOAYIBFERCL-VQHVLOKHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.39, ALogP 3.28, HBA 3, HBD 1, PSA 49.81, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2NC(=O)CSC3c2ccc3c(c2)OCO3)cc1
InChIKey: OOFJLPXTMMWITI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.47, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): O=C(O)CCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXBIWPWZSNCBJM-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 323.35, ALogP 3.42, HBA 3, HBD 3, PSA 95.08, QED 0.65